Public API#

View Module Index

class sire.mm.Angle#

This class provides a molecule view to an angle

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((Angle)arg1, (Angle)other) Angle :#
C++ signature :

SireMM::Angle {lvalue} assign(SireMM::Angle {lvalue},SireMM::Angle)

atom0((Angle)arg1) Atom :#
C++ signature :

SireMol::Atom atom0(SireMM::Angle {lvalue})

atom1((Angle)arg1) Atom :#
C++ signature :

SireMol::Atom atom1(SireMM::Angle {lvalue})

atom2((Angle)arg1) Atom :#
C++ signature :

SireMol::Atom atom2(SireMM::Angle {lvalue})

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((Angle)arg1) Angle :#
C++ signature :

SireMM::Angle clone(SireMM::Angle)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

cursor(map=None)#

Return a Cursor that can be used to edit the properties of this view

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energy((Angle)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Angle {lvalue})

energy( (Angle)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Angle {lvalue},SireBase::PropertyMap)

evaluate((Angle)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::Angle {lvalue})

has_metadata()#

hasMetadata( (Angle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::Angle {lvalue},SireBase::PropertyName)

hasMetadata( (Angle)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::Angle {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (Angle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::Angle {lvalue},SireBase::PropertyName)

id()#

ID( (Angle)arg1) -> AngleID :

C++ signature :

SireMol::AngleID ID(SireMM::Angle {lvalue})

invert((Angle)arg1) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle invert(SireMM::Angle {lvalue})

is_empty()#

isEmpty( (Angle)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::Angle {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#
isSelector( (MoleculeView)arg1) -> bool :
Return whether or not this is a Selector<T> object. This

helps code distinguish between views of single objects, e.g. Atom, Residue etc., and views of multiple objects, e.g. Selector<Atom>, Selector<Residue> etc.

C++ signature :

bool isSelector(SireMol::MoleculeView {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measure((Angle)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Angle {lvalue})

measure( (Angle)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Angle {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (Angle)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Angle {lvalue})

metadataKeys( (Angle)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Angle {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((Angle)arg1) Mover_Angle_ :#
C++ signature :

SireMol::Mover<SireMM::Angle> move(SireMM::Angle {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#
nViews( (MoleculeView)arg1) -> int :

Return the number of sub-views in this view. Most MoleculeViews are just a single view, but some (e.g. ViewsOfMol or Selector<T>) have multiple views

C++ signature :

int nViews(SireMol::MoleculeView {lvalue})

potential((Angle)arg1) Expression :#
C++ signature :

SireCAS::Expression potential(SireMM::Angle {lvalue})

potential( (Angle)arg1, (PropertyMap)map) -> Expression :

C++ signature :

SireCAS::Expression potential(SireMM::Angle {lvalue},SireBase::PropertyMap)

properties((Angle)arg1) Properties :#
C++ signature :

SireBase::Properties properties(SireMM::Angle {lvalue})

property_keys()#

propertyKeys( (Angle)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::Angle {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (Angle)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::Angle {lvalue})

selection((Angle)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::Angle {lvalue})

selector((Angle)arg1) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle selector(SireMM::Angle {lvalue})

size()#

measure( (Angle)arg1) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Angle {lvalue})

measure( (Angle)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Angle {lvalue},SireBase::PropertyMap)

to_list()#
toList( (MoleculeView)arg1) -> object :
Expand this into a list of unit classes. This will return the view itself if

this is a unit class, e.g. Atom, Residue, Molecule etc. This will return a list of unit classes if this is a Selector<T> or equivalent type class.

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMol::MoleculeView {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (Angle)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::Angle {lvalue})

to_string()#

toString( (Angle)arg1) -> object :

C++ signature :

QString toString(SireMM::Angle {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

what((Angle)arg1) str :#
C++ signature :

char const* what(SireMM::Angle {lvalue})

class sire.mm.Bond#

This class provides a molecule view to a bond

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((Bond)arg1, (Bond)bond) Bond :#
C++ signature :

SireMM::Bond {lvalue} assign(SireMM::Bond {lvalue},SireMM::Bond)

atom0((Bond)arg1) Atom :#
C++ signature :

SireMol::Atom atom0(SireMM::Bond {lvalue})

atom1((Bond)arg1) Atom :#
C++ signature :

SireMol::Atom atom1(SireMM::Bond {lvalue})

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((Bond)arg1) Bond :#
C++ signature :

SireMM::Bond clone(SireMM::Bond)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

cursor(map=None)#

Return a Cursor that can be used to edit the properties of this view

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energy((Bond)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Bond {lvalue})

energy( (Bond)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Bond {lvalue},SireBase::PropertyMap)

evaluate((Bond)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::Bond {lvalue})

has_metadata()#

hasMetadata( (Bond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::Bond {lvalue},SireBase::PropertyName)

hasMetadata( (Bond)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::Bond {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (Bond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::Bond {lvalue},SireBase::PropertyName)

id()#

ID( (Bond)arg1) -> BondID :

C++ signature :

SireMol::BondID ID(SireMM::Bond {lvalue})

invert((Bond)arg1) SelectorBond :#
C++ signature :

SireMM::SelectorBond invert(SireMM::Bond {lvalue})

is_empty()#

isEmpty( (Bond)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::Bond {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#
isSelector( (MoleculeView)arg1) -> bool :
Return whether or not this is a Selector<T> object. This

helps code distinguish between views of single objects, e.g. Atom, Residue etc., and views of multiple objects, e.g. Selector<Atom>, Selector<Residue> etc.

C++ signature :

bool isSelector(SireMol::MoleculeView {lvalue})

length((Bond)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> length(SireMM::Bond {lvalue})

length( (Bond)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> length(SireMM::Bond {lvalue},SireBase::PropertyMap)

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measure((Bond)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> measure(SireMM::Bond {lvalue})

measure( (Bond)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> measure(SireMM::Bond {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (Bond)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Bond {lvalue})

metadataKeys( (Bond)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Bond {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((Bond)arg1) Mover_Bond_ :#
C++ signature :

SireMol::Mover<SireMM::Bond> move(SireMM::Bond {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#
nViews( (MoleculeView)arg1) -> int :

Return the number of sub-views in this view. Most MoleculeViews are just a single view, but some (e.g. ViewsOfMol or Selector<T>) have multiple views

C++ signature :

int nViews(SireMol::MoleculeView {lvalue})

potential((Bond)arg1) Expression :#
C++ signature :

SireCAS::Expression potential(SireMM::Bond {lvalue})

potential( (Bond)arg1, (PropertyMap)map) -> Expression :

C++ signature :

SireCAS::Expression potential(SireMM::Bond {lvalue},SireBase::PropertyMap)

properties((Bond)arg1) Properties :#
C++ signature :

SireBase::Properties properties(SireMM::Bond {lvalue})

property_keys()#

propertyKeys( (Bond)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::Bond {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (Bond)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::Bond {lvalue})

selection((Bond)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::Bond {lvalue})

selector((Bond)arg1) SelectorBond :#
C++ signature :

SireMM::SelectorBond selector(SireMM::Bond {lvalue})

size()#

measure( (Bond)arg1) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> measure(SireMM::Bond {lvalue})

measure( (Bond)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> measure(SireMM::Bond {lvalue},SireBase::PropertyMap)

to_list()#
toList( (MoleculeView)arg1) -> object :
Expand this into a list of unit classes. This will return the view itself if

this is a unit class, e.g. Atom, Residue, Molecule etc. This will return a list of unit classes if this is a Selector<T> or equivalent type class.

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMol::MoleculeView {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (Bond)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::Bond {lvalue})

to_string()#

toString( (Bond)arg1) -> object :

C++ signature :

QString toString(SireMM::Bond {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

what((Bond)arg1) str :#
C++ signature :

char const* what(SireMM::Bond {lvalue})

class sire.mm.Dihedral#

This class provides a molecule view to a dihedral

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((Dihedral)arg1, (Dihedral)other) Dihedral :#
C++ signature :

SireMM::Dihedral {lvalue} assign(SireMM::Dihedral {lvalue},SireMM::Dihedral)

atom0((Dihedral)arg1) Atom :#
C++ signature :

SireMol::Atom atom0(SireMM::Dihedral {lvalue})

atom1((Dihedral)arg1) Atom :#
C++ signature :

SireMol::Atom atom1(SireMM::Dihedral {lvalue})

atom2((Dihedral)arg1) Atom :#
C++ signature :

SireMol::Atom atom2(SireMM::Dihedral {lvalue})

atom3((Dihedral)arg1) Atom :#
C++ signature :

SireMol::Atom atom3(SireMM::Dihedral {lvalue})

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((Dihedral)arg1) Dihedral :#
C++ signature :

SireMM::Dihedral clone(SireMM::Dihedral)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

cursor(map=None)#

Return a Cursor that can be used to edit the properties of this view

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energy((Dihedral)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Dihedral {lvalue})

energy( (Dihedral)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Dihedral {lvalue},SireBase::PropertyMap)

evaluate((Dihedral)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::Dihedral {lvalue})

has_metadata()#

hasMetadata( (Dihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::Dihedral {lvalue},SireBase::PropertyName)

hasMetadata( (Dihedral)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::Dihedral {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (Dihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::Dihedral {lvalue},SireBase::PropertyName)

id()#

ID( (Dihedral)arg1) -> DihedralID :

C++ signature :

SireMol::DihedralID ID(SireMM::Dihedral {lvalue})

invert((Dihedral)arg1) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral invert(SireMM::Dihedral {lvalue})

is_empty()#

isEmpty( (Dihedral)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::Dihedral {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#
isSelector( (MoleculeView)arg1) -> bool :
Return whether or not this is a Selector<T> object. This

helps code distinguish between views of single objects, e.g. Atom, Residue etc., and views of multiple objects, e.g. Selector<Atom>, Selector<Residue> etc.

C++ signature :

bool isSelector(SireMol::MoleculeView {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measure((Dihedral)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Dihedral {lvalue})

measure( (Dihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Dihedral {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (Dihedral)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Dihedral {lvalue})

metadataKeys( (Dihedral)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Dihedral {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((Dihedral)arg1) Mover_Dihedral_ :#
C++ signature :

SireMol::Mover<SireMM::Dihedral> move(SireMM::Dihedral {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#
nViews( (MoleculeView)arg1) -> int :

Return the number of sub-views in this view. Most MoleculeViews are just a single view, but some (e.g. ViewsOfMol or Selector<T>) have multiple views

C++ signature :

int nViews(SireMol::MoleculeView {lvalue})

potential((Dihedral)arg1) Expression :#
C++ signature :

SireCAS::Expression potential(SireMM::Dihedral {lvalue})

potential( (Dihedral)arg1, (PropertyMap)map) -> Expression :

C++ signature :

SireCAS::Expression potential(SireMM::Dihedral {lvalue},SireBase::PropertyMap)

properties((Dihedral)arg1) Properties :#
C++ signature :

SireBase::Properties properties(SireMM::Dihedral {lvalue})

property_keys()#

propertyKeys( (Dihedral)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::Dihedral {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (Dihedral)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::Dihedral {lvalue})

selection((Dihedral)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::Dihedral {lvalue})

selector((Dihedral)arg1) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral selector(SireMM::Dihedral {lvalue})

size()#

measure( (Dihedral)arg1) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Dihedral {lvalue})

measure( (Dihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Dihedral {lvalue},SireBase::PropertyMap)

to_list()#
toList( (MoleculeView)arg1) -> object :
Expand this into a list of unit classes. This will return the view itself if

this is a unit class, e.g. Atom, Residue, Molecule etc. This will return a list of unit classes if this is a Selector<T> or equivalent type class.

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMol::MoleculeView {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (Dihedral)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::Dihedral {lvalue})

to_string()#

toString( (Dihedral)arg1) -> object :

C++ signature :

QString toString(SireMM::Dihedral {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

what((Dihedral)arg1) str :#
C++ signature :

char const* what(SireMM::Dihedral {lvalue})

class sire.mm.Improper#

This class provides a molecule view to an improper

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((Improper)arg1, (Improper)other) Improper :#
C++ signature :

SireMM::Improper {lvalue} assign(SireMM::Improper {lvalue},SireMM::Improper)

atom0((Improper)arg1) Atom :#
C++ signature :

SireMol::Atom atom0(SireMM::Improper {lvalue})

atom1((Improper)arg1) Atom :#
C++ signature :

SireMol::Atom atom1(SireMM::Improper {lvalue})

atom2((Improper)arg1) Atom :#
C++ signature :

SireMol::Atom atom2(SireMM::Improper {lvalue})

atom3((Improper)arg1) Atom :#
C++ signature :

SireMol::Atom atom3(SireMM::Improper {lvalue})

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((Improper)arg1) Improper :#
C++ signature :

SireMM::Improper clone(SireMM::Improper)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

cursor(map=None)#

Return a Cursor that can be used to edit the properties of this view

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energy((Improper)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Improper {lvalue})

energy( (Improper)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::Improper {lvalue},SireBase::PropertyMap)

evaluate((Improper)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::Improper {lvalue})

has_metadata()#

hasMetadata( (Improper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::Improper {lvalue},SireBase::PropertyName)

hasMetadata( (Improper)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::Improper {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (Improper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::Improper {lvalue},SireBase::PropertyName)

id()#

ID( (Improper)arg1) -> ImproperID :

C++ signature :

SireMol::ImproperID ID(SireMM::Improper {lvalue})

invert((Improper)arg1) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper invert(SireMM::Improper {lvalue})

is_empty()#

isEmpty( (Improper)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::Improper {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#
isSelector( (MoleculeView)arg1) -> bool :
Return whether or not this is a Selector<T> object. This

helps code distinguish between views of single objects, e.g. Atom, Residue etc., and views of multiple objects, e.g. Selector<Atom>, Selector<Residue> etc.

C++ signature :

bool isSelector(SireMol::MoleculeView {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measure((Improper)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Improper {lvalue})

measure( (Improper)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Improper {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (Improper)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Improper {lvalue})

metadataKeys( (Improper)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::Improper {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((Improper)arg1) Mover_Improper_ :#
C++ signature :

SireMol::Mover<SireMM::Improper> move(SireMM::Improper {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#
nViews( (MoleculeView)arg1) -> int :

Return the number of sub-views in this view. Most MoleculeViews are just a single view, but some (e.g. ViewsOfMol or Selector<T>) have multiple views

C++ signature :

int nViews(SireMol::MoleculeView {lvalue})

phi((Improper)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> phi(SireMM::Improper {lvalue})

phi( (Improper)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> phi(SireMM::Improper {lvalue},SireBase::PropertyMap)

potential((Improper)arg1) Expression :#
C++ signature :

SireCAS::Expression potential(SireMM::Improper {lvalue})

potential( (Improper)arg1, (PropertyMap)map) -> Expression :

C++ signature :

SireCAS::Expression potential(SireMM::Improper {lvalue},SireBase::PropertyMap)

properties((Improper)arg1) Properties :#
C++ signature :

SireBase::Properties properties(SireMM::Improper {lvalue})

property_keys()#

propertyKeys( (Improper)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::Improper {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (Improper)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::Improper {lvalue})

selection((Improper)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::Improper {lvalue})

selector((Improper)arg1) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper selector(SireMM::Improper {lvalue})

size()#

measure( (Improper)arg1) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Improper {lvalue})

measure( (Improper)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> measure(SireMM::Improper {lvalue},SireBase::PropertyMap)

theta((Improper)arg1) object :#
C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> theta(SireMM::Improper {lvalue})

theta( (Improper)arg1, (PropertyMap)map) -> object :

C++ signature :

SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> theta(SireMM::Improper {lvalue},SireBase::PropertyMap)

to_list()#
toList( (MoleculeView)arg1) -> object :
Expand this into a list of unit classes. This will return the view itself if

this is a unit class, e.g. Atom, Residue, Molecule etc. This will return a list of unit classes if this is a Selector<T> or equivalent type class.

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMol::MoleculeView {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (Improper)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::Improper {lvalue})

to_string()#

toString( (Improper)arg1) -> object :

C++ signature :

QString toString(SireMM::Improper {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

what((Improper)arg1) str :#
C++ signature :

char const* what(SireMM::Improper {lvalue})

class sire.mm.SelectorAngle#

This provides a Selector<T>-style interface for multiple angles

add((SelectorAngle)arg1, (Angle)Angle) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle add(SireMM::SelectorAngle {lvalue},SireMM::Angle)

add( (SelectorAngle)arg1, (SelectorAngle)other) -> SelectorAngle :

C++ signature :

SireMM::SelectorAngle add(SireMM::SelectorAngle {lvalue},SireMM::SelectorAngle)

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((SelectorAngle)arg1, (SelectorAngle)angle) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle {lvalue} assign(SireMM::SelectorAngle {lvalue},SireMM::SelectorAngle)

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((SelectorAngle)arg1) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle clone(SireMM::SelectorAngle)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#

__len__( (SelectorAngle)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorAngle {lvalue})

cursor(map=None)#

Return the Cursors object that contains cursors for all of the views in this collection. Note that the parent cursor of this list will be the molecule

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energies((SelectorAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorAngle {lvalue})

energies( (SelectorAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorAngle {lvalue},SireBase::PropertyMap)

energy((SelectorAngle)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorAngle {lvalue})

energy( (SelectorAngle)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorAngle {lvalue},SireBase::PropertyMap)

evaluate((SelectorAngle)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::SelectorAngle {lvalue})

has_metadata()#

hasMetadata( (SelectorAngle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorAngle {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorAngle)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorAngle {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorAngle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorAngle {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorAngle)arg1) -> object :

C++ signature :

QList<SireMol::AngleID> IDs(SireMM::SelectorAngle {lvalue})

intersection((SelectorAngle)arg1, (SelectorAngle)other) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle intersection(SireMM::SelectorAngle {lvalue},SireMM::SelectorAngle)

invert((SelectorAngle)arg1[, (PropertyMap)map]) SelectorAngle :#
C++ signature :

SireMM::SelectorAngle invert(SireMM::SelectorAngle {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorAngle)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorAngle {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#

isSelector( (SelectorAngle)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorAngle {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measures((SelectorAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorAngle {lvalue})

measures( (SelectorAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorAngle {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorAngle)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorAngle {lvalue})

metadataKeys( (SelectorAngle)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorAngle {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((SelectorAngle)arg1) Mover_SelectorAngle_ :#
C++ signature :

SireMol::Mover<SireMM::SelectorAngle> move(SireMM::SelectorAngle {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#

nViews( (SelectorAngle)arg1) -> int :

C++ signature :

int nViews(SireMM::SelectorAngle {lvalue})

potentials((SelectorAngle)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorAngle {lvalue})

potentials( (SelectorAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorAngle {lvalue},SireBase::PropertyMap)

properties((SelectorAngle)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorAngle {lvalue})

property_keys()#

propertyKeys( (SelectorAngle)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorAngle {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (SelectorAngle)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::SelectorAngle {lvalue})

selection((SelectorAngle)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::SelectorAngle {lvalue})

size()#

__len__( (SelectorAngle)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorAngle {lvalue})

sizes((SelectorAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorAngle {lvalue})

sizes( (SelectorAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorAngle {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorAngle)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorAngle {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (SelectorAngle)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::SelectorAngle {lvalue})

to_string()#

toString( (SelectorAngle)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorAngle {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

what((SelectorAngle)arg1) str :#
C++ signature :

char const* what(SireMM::SelectorAngle {lvalue})

class sire.mm.SelectorBond#

This provides a Selector<T>-style interface for multiple bonds

add((SelectorBond)arg1, (Bond)bond) SelectorBond :#
C++ signature :

SireMM::SelectorBond add(SireMM::SelectorBond {lvalue},SireMM::Bond)

add( (SelectorBond)arg1, (SelectorBond)other) -> SelectorBond :

C++ signature :

SireMM::SelectorBond add(SireMM::SelectorBond {lvalue},SireMM::SelectorBond)

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((SelectorBond)arg1, (SelectorBond)bond) SelectorBond :#
C++ signature :

SireMM::SelectorBond {lvalue} assign(SireMM::SelectorBond {lvalue},SireMM::SelectorBond)

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((SelectorBond)arg1) SelectorBond :#
C++ signature :

SireMM::SelectorBond clone(SireMM::SelectorBond)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#

__len__( (SelectorBond)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorBond {lvalue})

cursor(map=None)#

Return the Cursors object that contains cursors for all of the views in this collection. Note that the parent cursor of this list will be the molecule

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energies((SelectorBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorBond {lvalue})

energies( (SelectorBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorBond {lvalue},SireBase::PropertyMap)

energy((SelectorBond)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorBond {lvalue})

energy( (SelectorBond)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorBond {lvalue},SireBase::PropertyMap)

evaluate((SelectorBond)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::SelectorBond {lvalue})

has_metadata()#

hasMetadata( (SelectorBond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorBond {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorBond)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorBond {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorBond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorBond {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorBond)arg1) -> object :

C++ signature :

QList<SireMol::BondID> IDs(SireMM::SelectorBond {lvalue})

intersection((SelectorBond)arg1, (SelectorBond)other) SelectorBond :#
C++ signature :

SireMM::SelectorBond intersection(SireMM::SelectorBond {lvalue},SireMM::SelectorBond)

invert((SelectorBond)arg1[, (PropertyMap)map]) SelectorBond :#
C++ signature :

SireMM::SelectorBond invert(SireMM::SelectorBond {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorBond)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorBond {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#

isSelector( (SelectorBond)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorBond {lvalue})

lengths((SelectorBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > lengths(SireMM::SelectorBond {lvalue})

lengths( (SelectorBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > lengths(SireMM::SelectorBond {lvalue},SireBase::PropertyMap)

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measures((SelectorBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > measures(SireMM::SelectorBond {lvalue})

measures( (SelectorBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > measures(SireMM::SelectorBond {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorBond)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorBond {lvalue})

metadataKeys( (SelectorBond)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorBond {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((SelectorBond)arg1) Mover_SelectorBond_ :#
C++ signature :

SireMol::Mover<SireMM::SelectorBond> move(SireMM::SelectorBond {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#

nViews( (SelectorBond)arg1) -> int :

C++ signature :

int nViews(SireMM::SelectorBond {lvalue})

potentials((SelectorBond)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorBond {lvalue})

potentials( (SelectorBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorBond {lvalue},SireBase::PropertyMap)

properties((SelectorBond)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorBond {lvalue})

property_keys()#

propertyKeys( (SelectorBond)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorBond {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (SelectorBond)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::SelectorBond {lvalue})

selection((SelectorBond)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::SelectorBond {lvalue})

size()#

__len__( (SelectorBond)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorBond {lvalue})

to_list()#

toList( (SelectorBond)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorBond {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (SelectorBond)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::SelectorBond {lvalue})

to_string()#

toString( (SelectorBond)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorBond {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

what((SelectorBond)arg1) str :#
C++ signature :

char const* what(SireMM::SelectorBond {lvalue})

class sire.mm.SelectorDihedral#

This provides a Selector<T>-style interface for multiple dihedrals

add((SelectorDihedral)arg1, (Dihedral)dihedral) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral add(SireMM::SelectorDihedral {lvalue},SireMM::Dihedral)

add( (SelectorDihedral)arg1, (SelectorDihedral)other) -> SelectorDihedral :

C++ signature :

SireMM::SelectorDihedral add(SireMM::SelectorDihedral {lvalue},SireMM::SelectorDihedral)

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((SelectorDihedral)arg1, (SelectorDihedral)dihedral) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral {lvalue} assign(SireMM::SelectorDihedral {lvalue},SireMM::SelectorDihedral)

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((SelectorDihedral)arg1) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral clone(SireMM::SelectorDihedral)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#

__len__( (SelectorDihedral)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorDihedral {lvalue})

cursor(map=None)#

Return the Cursors object that contains cursors for all of the views in this collection. Note that the parent cursor of this list will be the molecule

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energies((SelectorDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorDihedral {lvalue})

energies( (SelectorDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorDihedral {lvalue},SireBase::PropertyMap)

energy((SelectorDihedral)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorDihedral {lvalue})

energy( (SelectorDihedral)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorDihedral {lvalue},SireBase::PropertyMap)

evaluate((SelectorDihedral)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::SelectorDihedral {lvalue})

has_metadata()#

hasMetadata( (SelectorDihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorDihedral {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorDihedral)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorDihedral {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorDihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorDihedral {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorDihedral)arg1) -> object :

C++ signature :

QList<SireMol::DihedralID> IDs(SireMM::SelectorDihedral {lvalue})

intersection((SelectorDihedral)arg1, (SelectorDihedral)other) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral intersection(SireMM::SelectorDihedral {lvalue},SireMM::SelectorDihedral)

invert((SelectorDihedral)arg1[, (PropertyMap)map]) SelectorDihedral :#
C++ signature :

SireMM::SelectorDihedral invert(SireMM::SelectorDihedral {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorDihedral)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorDihedral {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#

isSelector( (SelectorDihedral)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorDihedral {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measures((SelectorDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorDihedral {lvalue})

measures( (SelectorDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorDihedral {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorDihedral)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorDihedral {lvalue})

metadataKeys( (SelectorDihedral)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorDihedral {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((SelectorDihedral)arg1) Mover_SelectorDihedral_ :#
C++ signature :

SireMol::Mover<SireMM::SelectorDihedral> move(SireMM::SelectorDihedral {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#

nViews( (SelectorDihedral)arg1) -> int :

C++ signature :

int nViews(SireMM::SelectorDihedral {lvalue})

potentials((SelectorDihedral)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorDihedral {lvalue})

potentials( (SelectorDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorDihedral {lvalue},SireBase::PropertyMap)

properties((SelectorDihedral)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorDihedral {lvalue})

property_keys()#

propertyKeys( (SelectorDihedral)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorDihedral {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (SelectorDihedral)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::SelectorDihedral {lvalue})

selection((SelectorDihedral)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::SelectorDihedral {lvalue})

size()#

__len__( (SelectorDihedral)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorDihedral {lvalue})

sizes((SelectorDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorDihedral {lvalue})

sizes( (SelectorDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorDihedral {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorDihedral)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorDihedral {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (SelectorDihedral)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::SelectorDihedral {lvalue})

to_string()#

toString( (SelectorDihedral)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorDihedral {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

what((SelectorDihedral)arg1) str :#
C++ signature :

char const* what(SireMM::SelectorDihedral {lvalue})

class sire.mm.SelectorImproper#

This provides a Selector<T>-style interface for multiple impropers

add((SelectorImproper)arg1, (Improper)Improper) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper add(SireMM::SelectorImproper {lvalue},SireMM::Improper)

add( (SelectorImproper)arg1, (SelectorImproper)other) -> SelectorImproper :

C++ signature :

SireMM::SelectorImproper add(SireMM::SelectorImproper {lvalue},SireMM::SelectorImproper)

assert_contains()#
assertContains( (MoleculeView)arg1, (AtomIdx)atomidx) -> None :

Assert that this view contains the atom at index atomidx Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

void assertContains(SireMol::MoleculeView {lvalue},SireMol::AtomIdx)

assert_has_metadata()#
assertHasMetadata( (MoleculeView)arg1, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assertHasMetadata( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> None :

Assert that this contains some metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasMetadata(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

assert_has_property()#
assertHasProperty( (MoleculeView)arg1, (PropertyName)key) -> None :

Assert that this contains a property at key key Throw: SireBase::missing_property

C++ signature :

void assertHasProperty(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

assert_same_molecule()#
assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this is a view of the same molecule as other (albeit at a different version) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

assertSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> None :

Assert that this view is looking at the molecule whose data is in other (albeit perhaps a different version of that molecule) Throw: SireError::incompatible_error

C++ signature :

void assertSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

assign((SelectorImproper)arg1, (SelectorImproper)Improper) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper {lvalue} assign(SireMM::SelectorImproper {lvalue},SireMM::SelectorImproper)

atoms((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Atom_ :#
Return the atoms from this view that match the ID atomid

Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

atoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> atoms(SireMol::MoleculeView {lvalue})

chains((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Chain_ :#
Return the chains that are involved with this view that match

the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

chains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> chains(SireMol::MoleculeView {lvalue})

clone((SelectorImproper)arg1) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper clone(SireMM::SelectorImproper)

const_data()#
constData( (MoleculeView)arg1) -> object :

Return the MoleculeData that contains all of the information about the molecule which this view is showing

C++ signature :

SireMol::MoleculeData constData(SireMol::MoleculeView {lvalue})

count()#

__len__( (SelectorImproper)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorImproper {lvalue})

cursor(map=None)#

Return the Cursors object that contains cursors for all of the views in this collection. Note that the parent cursor of this list will be the molecule

cutgroup()#
cutGroup( (MoleculeView)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

Return the CutGroup whose atoms are in this view that matches the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroup( (MoleculeView)arg1) -> CutGroup :

Return the CutGroup that contains the atom(s) in this view Throw: SireMol::missing_cutgroup Throw: SireMol::duplicate_cutgroup

C++ signature :

SireMol::CutGroup cutGroup(SireMol::MoleculeView {lvalue})

cutgroups()#
cutGroups( (MoleculeView)arg1, (object)name [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> cutGroups(SireMol::MoleculeView {lvalue})

delete_frame()#

deleteFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int)

deleteFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

energies((SelectorImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorImproper {lvalue})

energies( (SelectorImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorImproper {lvalue},SireBase::PropertyMap)

energy((SelectorImproper)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorImproper {lvalue})

energy( (SelectorImproper)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorImproper {lvalue},SireBase::PropertyMap)

evaluate((SelectorImproper)arg1) Evaluator :#
C++ signature :

SireMol::Evaluator evaluate(SireMM::SelectorImproper {lvalue})

has_metadata()#

hasMetadata( (SelectorImproper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorImproper {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorImproper)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorImproper {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorImproper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorImproper {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorImproper)arg1) -> object :

C++ signature :

QList<SireMol::ImproperID> IDs(SireMM::SelectorImproper {lvalue})

intersection((SelectorImproper)arg1, (SelectorImproper)other) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper intersection(SireMM::SelectorImproper {lvalue},SireMM::SelectorImproper)

invert((SelectorImproper)arg1[, (PropertyMap)map]) SelectorImproper :#
C++ signature :

SireMM::SelectorImproper invert(SireMM::SelectorImproper {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorImproper)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorImproper {lvalue})

is_null()#
isNull( (MoleculeView)arg1) -> bool :

Return whether or not this molecule view is null

C++ signature :

bool isNull(SireMol::MoleculeView {lvalue})

is_same_molecule()#
isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeView)

isSameMolecule( (MoleculeView)arg1, (MoleculeView)other) -> bool :

Return whether or not this view is of the same molecule as other (albeit perhaps a different version of the molecule)

C++ signature :

bool isSameMolecule(SireMol::MoleculeView {lvalue},SireMol::MoleculeData)

is_selector()#

isSelector( (SelectorImproper)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorImproper {lvalue})

load_frame()#

loadFrame( (MoleculeView)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int)

loadFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

measures((SelectorImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorImproper {lvalue})

measures( (SelectorImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorImproper {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorImproper)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorImproper {lvalue})

metadataKeys( (SelectorImproper)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorImproper {lvalue},SireBase::PropertyName)

metadata_type()#
metadataType( (MoleculeView)arg1, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

metadataType( (MoleculeView)arg1, (PropertyName)key, (PropertyName)metakey) -> str :

Return the type of the metadata at metakey metakey for the property at key key Throw: SireBase::missing_property

C++ signature :

char const* metadataType(SireMol::MoleculeView {lvalue},SireBase::PropertyName,SireBase::PropertyName)

molecules(idx=None, auto_reduce=False, map=None)#

Return the molecule that contains this view as a list of molecules, containing just a single molecule.

If ‘id’ is specified then this checks that this molecule matches the ID before returning it. This will raise an exception if the ID doesn’t match.

Returns:

sire.mol.SelectorMol – that contains this view.

Return type:

A collection containing only a single molecule

move((SelectorImproper)arg1) Mover_SelectorImproper_ :#
C++ signature :

SireMol::Mover<SireMM::SelectorImproper> move(SireMM::SelectorImproper {lvalue})

num_atoms()#
nAtoms( (MoleculeView)arg1) -> int :

Return the number of atoms in this view

C++ signature :

int nAtoms(SireMol::MoleculeView {lvalue})

num_chains()#
nChains( (MoleculeView)arg1) -> int :

Return the number of chains in this view

C++ signature :

int nChains(SireMol::MoleculeView {lvalue})

num_cutgroups()#
nCutGroups( (MoleculeView)arg1) -> int :

Return the number of CutGroups in this view

C++ signature :

int nCutGroups(SireMol::MoleculeView {lvalue})

num_frames()#

nFrames( (MoleculeView)arg1) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue})

nFrames( (MoleculeView)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

num_residues()#
nResidues( (MoleculeView)arg1) -> int :

Return the number of residues in this view

C++ signature :

int nResidues(SireMol::MoleculeView {lvalue})

num_segments()#
nSegments( (MoleculeView)arg1) -> int :

Return the number of segments in this view

C++ signature :

int nSegments(SireMol::MoleculeView {lvalue})

num_views()#

nViews( (SelectorImproper)arg1) -> int :

C++ signature :

int nViews(SireMM::SelectorImproper {lvalue})

potentials((SelectorImproper)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorImproper {lvalue})

potentials( (SelectorImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorImproper {lvalue},SireBase::PropertyMap)

properties((SelectorImproper)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorImproper {lvalue})

property_keys()#

propertyKeys( (SelectorImproper)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorImproper {lvalue})

property_type()#
propertyType( (MoleculeView)arg1, (PropertyName)key) -> str :

Return the type of the property at key key Throw: SireBase::missing_property

C++ signature :

char const* propertyType(SireMol::MoleculeView {lvalue},SireBase::PropertyName)

residues((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Residue_ :#
Return the residues from this view that match the ID resid

Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

residues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> residues(SireMol::MoleculeView {lvalue})

save_frame()#

saveFrame( (MoleculeView)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue} [,int])

saveFrame( (MoleculeView)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},int,SireBase::PropertyMap)

saveFrame( (MoleculeView)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMol::MoleculeView {lvalue},SireBase::PropertyMap)

segments((MoleculeView)arg1, (object)name[, (PropertyMap)map={}]) Selector_Segment_ :#
Return the segments that are involved with this view that match

the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QString [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)values [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QList<long long> [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)names [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},QStringList [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (object)slice [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

segments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> segments(SireMol::MoleculeView {lvalue})

select_all()#
selectAll( (MoleculeView)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Selector_Atom_ :

Return the atoms from this view that match the ID atomid Throw: SireMol::missing_atom Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAll(SireMol::MoleculeView {lvalue})

selectAll( (MoleculeView)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> Selector_CutGroup_ :

Return the CutGroups whose atoms are in this view that match the ID in cgid Throw: SireMol::missing_cutgroup Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAll(SireMol::MoleculeView {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Selector_Residue_ :

Return the residues from this view that match the ID resid Throw: SireMol::missing_residue Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Residue> selectAll(SireMol::MoleculeView {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Selector_Chain_ :

Return the chains that are involved with this view that match the ID chainid Throw: SireMol::missing_chain Throw: SireError::invalid_index Throw: SireMol::duplicate_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAll(SireMol::MoleculeView {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

selectAll( (MoleculeView)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Selector_Segment_ :

Return the segments that are involved with this view that match the ID segid Throw: SireMol::missing_segment Throw: SireError::invalid_index

C++ signature :

SireMol::Selector<SireMol::Segment> selectAll(SireMol::MoleculeView {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

select_all_atoms()#
selectAllAtoms( (MoleculeView)arg1) -> Selector_Atom_ :

Return all of the atoms in this view Throw: SireMol::missing_atom

C++ signature :

SireMol::Selector<SireMol::Atom> selectAllAtoms(SireMol::MoleculeView {lvalue})

select_all_chains()#
selectAllChains( (MoleculeView)arg1) -> Selector_Chain_ :

Return the chains that are involved with this view Throw: SireMol::missing_chain

C++ signature :

SireMol::Selector<SireMol::Chain> selectAllChains(SireMol::MoleculeView {lvalue})

select_all_cutgroups()#
selectAllCutGroups( (MoleculeView)arg1) -> Selector_CutGroup_ :

Return all of the CutGroups that are involved in this view Throw: SireMol::missing_cutgroup

C++ signature :

SireMol::Selector<SireMol::CutGroup> selectAllCutGroups(SireMol::MoleculeView {lvalue})

select_all_residues()#
selectAllResidues( (MoleculeView)arg1) -> Selector_Residue_ :

Return all of the residues that are involved with this view Throw: SireMol::missing_residue

C++ signature :

SireMol::Selector<SireMol::Residue> selectAllResidues(SireMol::MoleculeView {lvalue})

select_all_segments()#
selectAllSegments( (MoleculeView)arg1) -> Selector_Segment_ :

Return the segments that are involved with this view Throw: SireMol::missing_segment

C++ signature :

SireMol::Selector<SireMol::Segment> selectAllSegments(SireMol::MoleculeView {lvalue})

selected_all()#

selectedAll( (SelectorImproper)arg1) -> bool :

C++ signature :

bool selectedAll(SireMM::SelectorImproper {lvalue})

selection((SelectorImproper)arg1) AtomSelection :#
C++ signature :

SireMol::AtomSelection selection(SireMM::SelectorImproper {lvalue})

size()#

__len__( (SelectorImproper)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorImproper {lvalue})

sizes((SelectorImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorImproper {lvalue})

sizes( (SelectorImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorImproper {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorImproper)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorImproper {lvalue})

to_molecules()#
toMolecules( (MoleculeView)arg1) -> Molecules :

Return a Molecules set that contains this view (or views)

C++ signature :

SireMol::Molecules toMolecules(SireMol::MoleculeView {lvalue})

to_selector()#

toSelector( (SelectorImproper)arg1) -> object :

C++ signature :

SireBase::PropPtr<SireMol::MoleculeView> toSelector(SireMM::SelectorImproper {lvalue})

to_string()#

toString( (SelectorImproper)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorImproper {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

what((SelectorImproper)arg1) str :#
C++ signature :

char const* what(SireMM::SelectorImproper {lvalue})

class sire.mm.SelectorMAngle#

Multi-molecule selector for angles

add((SelectorMAngle)arg1, (SelectorMAngle)other) SelectorMAngle :#
C++ signature :

SireMM::SelectorMAngle add(SireMM::SelectorMAngle {lvalue},SireMM::SelectorMAngle)

apply(func, *args, **kwargs)#

Call the passed function on all views in the container, appending the result to a list of results, which is returned.

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

You can optionally pass in positional and keyword arguments here that will be passed to the function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

Returns:

A list of the results, with one result per view in the container.

Return type:

list

apply_reduce(func, reduction_func=None, *args, **kwargs)#

Call the passed function on all views in the container, reducing the result into a single value via the ‘reduce’ function.

This is equivalent to calling

``` reduce(reduction_func, objs.apply(func, *args, **kwargs))

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

The reduction function should be a function that can be passed to reduce. If this isn’t passed, then it is assumed to be operator.add.

You can optionally pass in positional and keyword arguments here that will be passed to the applied function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

  • reduction_func – The function used to reduce the result. This is operator.add by default.

Returns:

The reduced result

Return type:

result

assign((SelectorMAngle)arg1, (SelectorMAngle)other) SelectorMAngle :#
C++ signature :

SireMM::SelectorMAngle {lvalue} assign(SireMM::SelectorMAngle {lvalue},SireMM::SelectorMAngle)

atom((SelectorMAngle)arg1, (int)i[, (PropertyMap)map={}]) Atom :#
C++ signature :

SireMol::Atom atom(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

atom( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

atom( (SelectorMAngle)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMAngle {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

chain((SelectorMAngle)arg1, (int)i[, (PropertyMap)map={}]) Chain :#
C++ signature :

SireMol::Chain chain(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

chain( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

chain( (SelectorMAngle)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMAngle {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

clone((SelectorMAngle)arg1) SelectorMAngle :#
C++ signature :

SireMM::SelectorMAngle clone(SireMM::SelectorMAngle)

count()#

__len__( (SelectorMAngle)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMAngle {lvalue})

cutgroup()#

cutGroup( (SelectorMAngle)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (SelectorMAngle)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMAngle {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutgroups()#

cutGroups( (SelectorMAngle)arg1) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue})

cutGroups( (SelectorMAngle)arg1, (int)i [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

cutGroups( (SelectorMAngle)arg1, (object)slice [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (SelectorMAngle)arg1, (object)idxs [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue},QList<long long> [,SireBase::PropertyMap={}])

cutGroups( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (SelectorMAngle)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMAngle {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

delete_frame()#

deleteFrame( (SelectorMAngle)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMAngle {lvalue},int)

deleteFrame( (SelectorMAngle)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMAngle {lvalue},int,SireBase::PropertyMap)

energies((SelectorMAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMAngle {lvalue})

energies( (SelectorMAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

energy((SelectorMAngle)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMAngle {lvalue})

energy( (SelectorMAngle)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

evaluate((SelectorMAngle)arg1) EvaluatorM :#
C++ signature :

SireMol::EvaluatorM evaluate(SireMM::SelectorMAngle {lvalue})

has_metadata()#

hasMetadata( (SelectorMAngle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMAngle {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorMAngle)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMAngle {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorMAngle)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorMAngle {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorMAngle)arg1) -> object :

C++ signature :

QList<SireMol::AngleID> IDs(SireMM::SelectorMAngle {lvalue})

intersection((SelectorMAngle)arg1, (SelectorMAngle)other) SelectorMAngle :#
C++ signature :

SireMM::SelectorMAngle intersection(SireMM::SelectorMAngle {lvalue},SireMM::SelectorMAngle)

invert((SelectorMAngle)arg1[, (PropertyMap)map]) SelectorMAngle :#
C++ signature :

SireMM::SelectorMAngle invert(SireMM::SelectorMAngle {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorMAngle)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorMAngle {lvalue})

is_selector()#

isSelector( (SelectorMAngle)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorMAngle {lvalue})

load_frame()#

loadFrame( (SelectorMAngle)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMAngle {lvalue},int)

loadFrame( (SelectorMAngle)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMAngle {lvalue},int,SireBase::PropertyMap)

measures((SelectorMAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMAngle {lvalue})

measures( (SelectorMAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorMAngle)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMAngle {lvalue})

metadataKeys( (SelectorMAngle)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMAngle {lvalue},SireBase::PropertyName)

molecule((SelectorMAngle)arg1, (int)i[, (PropertyMap)map={}]) Molecule :#
C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

molecule( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

molecule( (SelectorMAngle)arg1, (MolID)molid [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMAngle {lvalue},SireMol::MolID [,SireBase::PropertyMap={}])

num_atoms()#

nAtoms( (SelectorMAngle)arg1) -> int :

C++ signature :

int nAtoms(SireMM::SelectorMAngle {lvalue})

num_chains()#

nChains( (SelectorMAngle)arg1) -> int :

C++ signature :

int nChains(SireMM::SelectorMAngle {lvalue})

num_cutgroups()#

nCutGroups( (SelectorMAngle)arg1) -> int :

C++ signature :

int nCutGroups(SireMM::SelectorMAngle {lvalue})

num_frames()#

nFrames( (SelectorMAngle)arg1) -> int :

C++ signature :

int nFrames(SireMM::SelectorMAngle {lvalue})

nFrames( (SelectorMAngle)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

num_molecules()#

nMolecules( (SelectorMAngle)arg1) -> int :

C++ signature :

int nMolecules(SireMM::SelectorMAngle {lvalue})

num_residues()#

nResidues( (SelectorMAngle)arg1) -> int :

C++ signature :

int nResidues(SireMM::SelectorMAngle {lvalue})

num_segments()#

nSegments( (SelectorMAngle)arg1) -> int :

C++ signature :

int nSegments(SireMM::SelectorMAngle {lvalue})

potentials((SelectorMAngle)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMAngle {lvalue})

potentials( (SelectorMAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

properties((SelectorMAngle)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorMAngle {lvalue})

property_keys()#

propertyKeys( (SelectorMAngle)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorMAngle {lvalue})

residue((SelectorMAngle)arg1, (int)i[, (PropertyMap)map={}]) Residue :#
C++ signature :

SireMol::Residue residue(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

residue( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

residue( (SelectorMAngle)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMAngle {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

save_frame()#

saveFrame( (SelectorMAngle)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMAngle {lvalue} [,int])

saveFrame( (SelectorMAngle)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMAngle {lvalue},int,SireBase::PropertyMap)

saveFrame( (SelectorMAngle)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

search((SelectorMAngle)arg1, (object)search_string) SelectResult :#
C++ signature :

SireMol::SelectResult search(SireMM::SelectorMAngle {lvalue},QString)

search( (SelectorMAngle)arg1, (object)search_string, (PropertyMap)map) -> SelectResult :

C++ signature :

SireMol::SelectResult search(SireMM::SelectorMAngle {lvalue},QString,SireBase::PropertyMap)

segment((SelectorMAngle)arg1, (int)i[, (PropertyMap)map={}]) Segment :#
C++ signature :

SireMol::Segment segment(SireMM::SelectorMAngle {lvalue},int [,SireBase::PropertyMap={}])

segment( (SelectorMAngle)arg1, (object)name [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMAngle {lvalue},QString [,SireBase::PropertyMap={}])

segment( (SelectorMAngle)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMAngle {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

size()#

__len__( (SelectorMAngle)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMAngle {lvalue})

sizes((SelectorMAngle)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMAngle {lvalue})

sizes( (SelectorMAngle)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMAngle {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorMAngle)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorMAngle {lvalue})

to_molecule_group()#

toMoleculeGroup( (SelectorMAngle)arg1) -> MoleculeGroup :

C++ signature :

SireMol::MoleculeGroup toMoleculeGroup(SireMM::SelectorMAngle {lvalue})

to_molecules()#

toMolecules( (SelectorMAngle)arg1) -> Molecules :

C++ signature :

SireMol::Molecules toMolecules(SireMM::SelectorMAngle {lvalue})

to_select_result()#

toSelectResult( (SelectorMAngle)arg1) -> SelectResult :

C++ signature :

SireMol::SelectResult toSelectResult(SireMM::SelectorMAngle {lvalue})

to_string()#

toString( (SelectorMAngle)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorMAngle {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

update((SelectorMAngle)arg1, (Molecules)molecules) None :#
C++ signature :

void update(SireMM::SelectorMAngle {lvalue},SireMol::Molecules)

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

class sire.mm.SelectorMBond#

Multi-molecule selector for bonds

add((SelectorMBond)arg1, (SelectorMBond)other) SelectorMBond :#
C++ signature :

SireMM::SelectorMBond add(SireMM::SelectorMBond {lvalue},SireMM::SelectorMBond)

apply(func, *args, **kwargs)#

Call the passed function on all views in the container, appending the result to a list of results, which is returned.

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

You can optionally pass in positional and keyword arguments here that will be passed to the function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

Returns:

A list of the results, with one result per view in the container.

Return type:

list

apply_reduce(func, reduction_func=None, *args, **kwargs)#

Call the passed function on all views in the container, reducing the result into a single value via the ‘reduce’ function.

This is equivalent to calling

``` reduce(reduction_func, objs.apply(func, *args, **kwargs))

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

The reduction function should be a function that can be passed to reduce. If this isn’t passed, then it is assumed to be operator.add.

You can optionally pass in positional and keyword arguments here that will be passed to the applied function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

  • reduction_func – The function used to reduce the result. This is operator.add by default.

Returns:

The reduced result

Return type:

result

assign((SelectorMBond)arg1, (SelectorMBond)other) SelectorMBond :#
C++ signature :

SireMM::SelectorMBond {lvalue} assign(SireMM::SelectorMBond {lvalue},SireMM::SelectorMBond)

atom((SelectorMBond)arg1, (int)i[, (PropertyMap)map={}]) Atom :#
C++ signature :

SireMol::Atom atom(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

atom( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

atom( (SelectorMBond)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMBond {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

chain((SelectorMBond)arg1, (int)i[, (PropertyMap)map={}]) Chain :#
C++ signature :

SireMol::Chain chain(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

chain( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

chain( (SelectorMBond)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMBond {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

clone((SelectorMBond)arg1) SelectorMBond :#
C++ signature :

SireMM::SelectorMBond clone(SireMM::SelectorMBond)

count()#

__len__( (SelectorMBond)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMBond {lvalue})

cutgroup()#

cutGroup( (SelectorMBond)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (SelectorMBond)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMBond {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutgroups()#

cutGroups( (SelectorMBond)arg1) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue})

cutGroups( (SelectorMBond)arg1, (int)i [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

cutGroups( (SelectorMBond)arg1, (object)slice [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (SelectorMBond)arg1, (object)idxs [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue},QList<long long> [,SireBase::PropertyMap={}])

cutGroups( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (SelectorMBond)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMBond {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

delete_frame()#

deleteFrame( (SelectorMBond)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMBond {lvalue},int)

deleteFrame( (SelectorMBond)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMBond {lvalue},int,SireBase::PropertyMap)

energies((SelectorMBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMBond {lvalue})

energies( (SelectorMBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

energy((SelectorMBond)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMBond {lvalue})

energy( (SelectorMBond)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

evaluate((SelectorMBond)arg1) EvaluatorM :#
C++ signature :

SireMol::EvaluatorM evaluate(SireMM::SelectorMBond {lvalue})

has_metadata()#

hasMetadata( (SelectorMBond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMBond {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorMBond)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMBond {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorMBond)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorMBond {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorMBond)arg1) -> object :

C++ signature :

QList<SireMol::BondID> IDs(SireMM::SelectorMBond {lvalue})

intersection((SelectorMBond)arg1, (SelectorMBond)other) SelectorMBond :#
C++ signature :

SireMM::SelectorMBond intersection(SireMM::SelectorMBond {lvalue},SireMM::SelectorMBond)

invert((SelectorMBond)arg1[, (PropertyMap)map]) SelectorMBond :#
C++ signature :

SireMM::SelectorMBond invert(SireMM::SelectorMBond {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorMBond)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorMBond {lvalue})

is_selector()#

isSelector( (SelectorMBond)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorMBond {lvalue})

lengths((SelectorMBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > lengths(SireMM::SelectorMBond {lvalue})

lengths( (SelectorMBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > lengths(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

load_frame()#

loadFrame( (SelectorMBond)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMBond {lvalue},int)

loadFrame( (SelectorMBond)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMBond {lvalue},int,SireBase::PropertyMap)

measures((SelectorMBond)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > measures(SireMM::SelectorMBond {lvalue})

measures( (SelectorMBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 1, 0, 0, 0, 0, 0> > measures(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorMBond)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMBond {lvalue})

metadataKeys( (SelectorMBond)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMBond {lvalue},SireBase::PropertyName)

molecule((SelectorMBond)arg1, (int)i[, (PropertyMap)map={}]) Molecule :#
C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

molecule( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

molecule( (SelectorMBond)arg1, (MolID)molid [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMBond {lvalue},SireMol::MolID [,SireBase::PropertyMap={}])

num_atoms()#

nAtoms( (SelectorMBond)arg1) -> int :

C++ signature :

int nAtoms(SireMM::SelectorMBond {lvalue})

num_chains()#

nChains( (SelectorMBond)arg1) -> int :

C++ signature :

int nChains(SireMM::SelectorMBond {lvalue})

num_cutgroups()#

nCutGroups( (SelectorMBond)arg1) -> int :

C++ signature :

int nCutGroups(SireMM::SelectorMBond {lvalue})

num_frames()#

nFrames( (SelectorMBond)arg1) -> int :

C++ signature :

int nFrames(SireMM::SelectorMBond {lvalue})

nFrames( (SelectorMBond)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

num_molecules()#

nMolecules( (SelectorMBond)arg1) -> int :

C++ signature :

int nMolecules(SireMM::SelectorMBond {lvalue})

num_residues()#

nResidues( (SelectorMBond)arg1) -> int :

C++ signature :

int nResidues(SireMM::SelectorMBond {lvalue})

num_segments()#

nSegments( (SelectorMBond)arg1) -> int :

C++ signature :

int nSegments(SireMM::SelectorMBond {lvalue})

potentials((SelectorMBond)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMBond {lvalue})

potentials( (SelectorMBond)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

properties((SelectorMBond)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorMBond {lvalue})

property_keys()#

propertyKeys( (SelectorMBond)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorMBond {lvalue})

residue((SelectorMBond)arg1, (int)i[, (PropertyMap)map={}]) Residue :#
C++ signature :

SireMol::Residue residue(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

residue( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

residue( (SelectorMBond)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMBond {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

save_frame()#

saveFrame( (SelectorMBond)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMBond {lvalue} [,int])

saveFrame( (SelectorMBond)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMBond {lvalue},int,SireBase::PropertyMap)

saveFrame( (SelectorMBond)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMBond {lvalue},SireBase::PropertyMap)

search((SelectorMBond)arg1, (object)search_string) SelectResult :#
C++ signature :

SireMol::SelectResult search(SireMM::SelectorMBond {lvalue},QString)

search( (SelectorMBond)arg1, (object)search_string, (PropertyMap)map) -> SelectResult :

C++ signature :

SireMol::SelectResult search(SireMM::SelectorMBond {lvalue},QString,SireBase::PropertyMap)

segment((SelectorMBond)arg1, (int)i[, (PropertyMap)map={}]) Segment :#
C++ signature :

SireMol::Segment segment(SireMM::SelectorMBond {lvalue},int [,SireBase::PropertyMap={}])

segment( (SelectorMBond)arg1, (object)name [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMBond {lvalue},QString [,SireBase::PropertyMap={}])

segment( (SelectorMBond)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMBond {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

size()#

__len__( (SelectorMBond)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMBond {lvalue})

to_list()#

toList( (SelectorMBond)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorMBond {lvalue})

to_molecule_group()#

toMoleculeGroup( (SelectorMBond)arg1) -> MoleculeGroup :

C++ signature :

SireMol::MoleculeGroup toMoleculeGroup(SireMM::SelectorMBond {lvalue})

to_molecules()#

toMolecules( (SelectorMBond)arg1) -> Molecules :

C++ signature :

SireMol::Molecules toMolecules(SireMM::SelectorMBond {lvalue})

to_select_result()#

toSelectResult( (SelectorMBond)arg1) -> SelectResult :

C++ signature :

SireMol::SelectResult toSelectResult(SireMM::SelectorMBond {lvalue})

to_string()#

toString( (SelectorMBond)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorMBond {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

update((SelectorMBond)arg1, (Molecules)molecules) None :#
C++ signature :

void update(SireMM::SelectorMBond {lvalue},SireMol::Molecules)

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

class sire.mm.SelectorMDihedral#

Multi-molecule selector for dihedrals

add((SelectorMDihedral)arg1, (SelectorMDihedral)other) SelectorMDihedral :#
C++ signature :

SireMM::SelectorMDihedral add(SireMM::SelectorMDihedral {lvalue},SireMM::SelectorMDihedral)

apply(func, *args, **kwargs)#

Call the passed function on all views in the container, appending the result to a list of results, which is returned.

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

You can optionally pass in positional and keyword arguments here that will be passed to the function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

Returns:

A list of the results, with one result per view in the container.

Return type:

list

apply_reduce(func, reduction_func=None, *args, **kwargs)#

Call the passed function on all views in the container, reducing the result into a single value via the ‘reduce’ function.

This is equivalent to calling

``` reduce(reduction_func, objs.apply(func, *args, **kwargs))

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

The reduction function should be a function that can be passed to reduce. If this isn’t passed, then it is assumed to be operator.add.

You can optionally pass in positional and keyword arguments here that will be passed to the applied function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

  • reduction_func – The function used to reduce the result. This is operator.add by default.

Returns:

The reduced result

Return type:

result

assign((SelectorMDihedral)arg1, (SelectorMDihedral)other) SelectorMDihedral :#
C++ signature :

SireMM::SelectorMDihedral {lvalue} assign(SireMM::SelectorMDihedral {lvalue},SireMM::SelectorMDihedral)

atom((SelectorMDihedral)arg1, (int)i[, (PropertyMap)map={}]) Atom :#
C++ signature :

SireMol::Atom atom(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

atom( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

atom( (SelectorMDihedral)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMDihedral {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

chain((SelectorMDihedral)arg1, (int)i[, (PropertyMap)map={}]) Chain :#
C++ signature :

SireMol::Chain chain(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

chain( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

chain( (SelectorMDihedral)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMDihedral {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

clone((SelectorMDihedral)arg1) SelectorMDihedral :#
C++ signature :

SireMM::SelectorMDihedral clone(SireMM::SelectorMDihedral)

count()#

__len__( (SelectorMDihedral)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMDihedral {lvalue})

cutgroup()#

cutGroup( (SelectorMDihedral)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (SelectorMDihedral)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMDihedral {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutgroups()#

cutGroups( (SelectorMDihedral)arg1) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue})

cutGroups( (SelectorMDihedral)arg1, (int)i [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

cutGroups( (SelectorMDihedral)arg1, (object)slice [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (SelectorMDihedral)arg1, (object)idxs [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue},QList<long long> [,SireBase::PropertyMap={}])

cutGroups( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (SelectorMDihedral)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMDihedral {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

delete_frame()#

deleteFrame( (SelectorMDihedral)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMDihedral {lvalue},int)

deleteFrame( (SelectorMDihedral)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMDihedral {lvalue},int,SireBase::PropertyMap)

energies((SelectorMDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMDihedral {lvalue})

energies( (SelectorMDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

energy((SelectorMDihedral)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMDihedral {lvalue})

energy( (SelectorMDihedral)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

evaluate((SelectorMDihedral)arg1) EvaluatorM :#
C++ signature :

SireMol::EvaluatorM evaluate(SireMM::SelectorMDihedral {lvalue})

has_metadata()#

hasMetadata( (SelectorMDihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorMDihedral)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorMDihedral)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorMDihedral)arg1) -> object :

C++ signature :

QList<SireMol::DihedralID> IDs(SireMM::SelectorMDihedral {lvalue})

intersection((SelectorMDihedral)arg1, (SelectorMDihedral)other) SelectorMDihedral :#
C++ signature :

SireMM::SelectorMDihedral intersection(SireMM::SelectorMDihedral {lvalue},SireMM::SelectorMDihedral)

invert((SelectorMDihedral)arg1[, (PropertyMap)map]) SelectorMDihedral :#
C++ signature :

SireMM::SelectorMDihedral invert(SireMM::SelectorMDihedral {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorMDihedral)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorMDihedral {lvalue})

is_selector()#

isSelector( (SelectorMDihedral)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorMDihedral {lvalue})

load_frame()#

loadFrame( (SelectorMDihedral)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMDihedral {lvalue},int)

loadFrame( (SelectorMDihedral)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMDihedral {lvalue},int,SireBase::PropertyMap)

measures((SelectorMDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMDihedral {lvalue})

measures( (SelectorMDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorMDihedral)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMDihedral {lvalue})

metadataKeys( (SelectorMDihedral)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyName)

molecule((SelectorMDihedral)arg1, (int)i[, (PropertyMap)map={}]) Molecule :#
C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

molecule( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

molecule( (SelectorMDihedral)arg1, (MolID)molid [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMDihedral {lvalue},SireMol::MolID [,SireBase::PropertyMap={}])

num_atoms()#

nAtoms( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nAtoms(SireMM::SelectorMDihedral {lvalue})

num_chains()#

nChains( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nChains(SireMM::SelectorMDihedral {lvalue})

num_cutgroups()#

nCutGroups( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nCutGroups(SireMM::SelectorMDihedral {lvalue})

num_frames()#

nFrames( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nFrames(SireMM::SelectorMDihedral {lvalue})

nFrames( (SelectorMDihedral)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

num_molecules()#

nMolecules( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nMolecules(SireMM::SelectorMDihedral {lvalue})

num_residues()#

nResidues( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nResidues(SireMM::SelectorMDihedral {lvalue})

num_segments()#

nSegments( (SelectorMDihedral)arg1) -> int :

C++ signature :

int nSegments(SireMM::SelectorMDihedral {lvalue})

potentials((SelectorMDihedral)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMDihedral {lvalue})

potentials( (SelectorMDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

properties((SelectorMDihedral)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorMDihedral {lvalue})

property_keys()#

propertyKeys( (SelectorMDihedral)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorMDihedral {lvalue})

residue((SelectorMDihedral)arg1, (int)i[, (PropertyMap)map={}]) Residue :#
C++ signature :

SireMol::Residue residue(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

residue( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

residue( (SelectorMDihedral)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMDihedral {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

save_frame()#

saveFrame( (SelectorMDihedral)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMDihedral {lvalue} [,int])

saveFrame( (SelectorMDihedral)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMDihedral {lvalue},int,SireBase::PropertyMap)

saveFrame( (SelectorMDihedral)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

search((SelectorMDihedral)arg1, (object)search_string) SelectResult :#
C++ signature :

SireMol::SelectResult search(SireMM::SelectorMDihedral {lvalue},QString)

search( (SelectorMDihedral)arg1, (object)search_string, (PropertyMap)map) -> SelectResult :

C++ signature :

SireMol::SelectResult search(SireMM::SelectorMDihedral {lvalue},QString,SireBase::PropertyMap)

segment((SelectorMDihedral)arg1, (int)i[, (PropertyMap)map={}]) Segment :#
C++ signature :

SireMol::Segment segment(SireMM::SelectorMDihedral {lvalue},int [,SireBase::PropertyMap={}])

segment( (SelectorMDihedral)arg1, (object)name [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMDihedral {lvalue},QString [,SireBase::PropertyMap={}])

segment( (SelectorMDihedral)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMDihedral {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

size()#

__len__( (SelectorMDihedral)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMDihedral {lvalue})

sizes((SelectorMDihedral)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMDihedral {lvalue})

sizes( (SelectorMDihedral)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMDihedral {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorMDihedral)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorMDihedral {lvalue})

to_molecule_group()#

toMoleculeGroup( (SelectorMDihedral)arg1) -> MoleculeGroup :

C++ signature :

SireMol::MoleculeGroup toMoleculeGroup(SireMM::SelectorMDihedral {lvalue})

to_molecules()#

toMolecules( (SelectorMDihedral)arg1) -> Molecules :

C++ signature :

SireMol::Molecules toMolecules(SireMM::SelectorMDihedral {lvalue})

to_select_result()#

toSelectResult( (SelectorMDihedral)arg1) -> SelectResult :

C++ signature :

SireMol::SelectResult toSelectResult(SireMM::SelectorMDihedral {lvalue})

to_string()#

toString( (SelectorMDihedral)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorMDihedral {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

update((SelectorMDihedral)arg1, (Molecules)molecules) None :#
C++ signature :

void update(SireMM::SelectorMDihedral {lvalue},SireMol::Molecules)

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.

class sire.mm.SelectorMImproper#

Multi-molecule selector for impropers

add((SelectorMImproper)arg1, (SelectorMImproper)other) SelectorMImproper :#
C++ signature :

SireMM::SelectorMImproper add(SireMM::SelectorMImproper {lvalue},SireMM::SelectorMImproper)

apply(func, *args, **kwargs)#

Call the passed function on all views in the container, appending the result to a list of results, which is returned.

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

You can optionally pass in positional and keyword arguments here that will be passed to the function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

Returns:

A list of the results, with one result per view in the container.

Return type:

list

apply_reduce(func, reduction_func=None, *args, **kwargs)#

Call the passed function on all views in the container, reducing the result into a single value via the ‘reduce’ function.

This is equivalent to calling

``` reduce(reduction_func, objs.apply(func, *args, **kwargs))

The function can be either;

  1. a string containing the name of the function to call, or

  2. an actual function (either a normal function or a lambda expression)

The reduction function should be a function that can be passed to reduce. If this isn’t passed, then it is assumed to be operator.add.

You can optionally pass in positional and keyword arguments here that will be passed to the applied function.

Parameters:
  • objs (self) – The container itself (this is self)

  • func (str or function) – The function to be called, or the name of the function to be called.

  • reduction_func – The function used to reduce the result. This is operator.add by default.

Returns:

The reduced result

Return type:

result

assign((SelectorMImproper)arg1, (SelectorMImproper)other) SelectorMImproper :#
C++ signature :

SireMM::SelectorMImproper {lvalue} assign(SireMM::SelectorMImproper {lvalue},SireMM::SelectorMImproper)

atom((SelectorMImproper)arg1, (int)i[, (PropertyMap)map={}]) Atom :#
C++ signature :

SireMol::Atom atom(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

atom( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

atom( (SelectorMImproper)arg1, (AtomID)atomid [, (PropertyMap)map={}]) -> Atom :

C++ signature :

SireMol::Atom atom(SireMM::SelectorMImproper {lvalue},SireMol::AtomID [,SireBase::PropertyMap={}])

chain((SelectorMImproper)arg1, (int)i[, (PropertyMap)map={}]) Chain :#
C++ signature :

SireMol::Chain chain(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

chain( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

chain( (SelectorMImproper)arg1, (ChainID)chainid [, (PropertyMap)map={}]) -> Chain :

C++ signature :

SireMol::Chain chain(SireMM::SelectorMImproper {lvalue},SireMol::ChainID [,SireBase::PropertyMap={}])

clone((SelectorMImproper)arg1) SelectorMImproper :#
C++ signature :

SireMM::SelectorMImproper clone(SireMM::SelectorMImproper)

count()#

__len__( (SelectorMImproper)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMImproper {lvalue})

cutgroup()#

cutGroup( (SelectorMImproper)arg1, (int)i [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

cutGroup( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

cutGroup( (SelectorMImproper)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> CutGroup :

C++ signature :

SireMol::CutGroup cutGroup(SireMM::SelectorMImproper {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

cutgroups()#

cutGroups( (SelectorMImproper)arg1) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue})

cutGroups( (SelectorMImproper)arg1, (int)i [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

cutGroups( (SelectorMImproper)arg1, (object)slice [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue},SireBase::Slice [,SireBase::PropertyMap={}])

cutGroups( (SelectorMImproper)arg1, (object)idxs [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue},QList<long long> [,SireBase::PropertyMap={}])

cutGroups( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

cutGroups( (SelectorMImproper)arg1, (CGID)cgid [, (PropertyMap)map={}]) -> SelectorM_CutGroup_ :

C++ signature :

SireMol::SelectorM<SireMol::CutGroup> cutGroups(SireMM::SelectorMImproper {lvalue},SireMol::CGID [,SireBase::PropertyMap={}])

delete_frame()#

deleteFrame( (SelectorMImproper)arg1, (int)frame) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMImproper {lvalue},int)

deleteFrame( (SelectorMImproper)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void deleteFrame(SireMM::SelectorMImproper {lvalue},int,SireBase::PropertyMap)

energies((SelectorMImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMImproper {lvalue})

energies( (SelectorMImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::GeneralUnit> energies(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

energy((SelectorMImproper)arg1) GeneralUnit :#
C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMImproper {lvalue})

energy( (SelectorMImproper)arg1, (PropertyMap)map) -> GeneralUnit :

C++ signature :

SireUnits::Dimension::GeneralUnit energy(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

evaluate((SelectorMImproper)arg1) EvaluatorM :#
C++ signature :

SireMol::EvaluatorM evaluate(SireMM::SelectorMImproper {lvalue})

has_metadata()#

hasMetadata( (SelectorMImproper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMImproper {lvalue},SireBase::PropertyName)

hasMetadata( (SelectorMImproper)arg1, (PropertyName)key, (PropertyName)metakey) -> bool :

C++ signature :

bool hasMetadata(SireMM::SelectorMImproper {lvalue},SireBase::PropertyName,SireBase::PropertyName)

has_property()#

hasProperty( (SelectorMImproper)arg1, (PropertyName)key) -> bool :

C++ signature :

bool hasProperty(SireMM::SelectorMImproper {lvalue},SireBase::PropertyName)

ids()#

IDs( (SelectorMImproper)arg1) -> object :

C++ signature :

QList<SireMol::ImproperID> IDs(SireMM::SelectorMImproper {lvalue})

intersection((SelectorMImproper)arg1, (SelectorMImproper)other) SelectorMImproper :#
C++ signature :

SireMM::SelectorMImproper intersection(SireMM::SelectorMImproper {lvalue},SireMM::SelectorMImproper)

invert((SelectorMImproper)arg1[, (PropertyMap)map]) SelectorMImproper :#
C++ signature :

SireMM::SelectorMImproper invert(SireMM::SelectorMImproper {lvalue} [,SireBase::PropertyMap])

is_empty()#

isEmpty( (SelectorMImproper)arg1) -> bool :

C++ signature :

bool isEmpty(SireMM::SelectorMImproper {lvalue})

is_selector()#

isSelector( (SelectorMImproper)arg1) -> bool :

C++ signature :

bool isSelector(SireMM::SelectorMImproper {lvalue})

load_frame()#

loadFrame( (SelectorMImproper)arg1, (int)frame) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMImproper {lvalue},int)

loadFrame( (SelectorMImproper)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void loadFrame(SireMM::SelectorMImproper {lvalue},int,SireBase::PropertyMap)

measures((SelectorMImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMImproper {lvalue})

measures( (SelectorMImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > measures(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

metadata_keys()#

metadataKeys( (SelectorMImproper)arg1) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMImproper {lvalue})

metadataKeys( (SelectorMImproper)arg1, (PropertyName)key) -> object :

C++ signature :

QStringList metadataKeys(SireMM::SelectorMImproper {lvalue},SireBase::PropertyName)

molecule((SelectorMImproper)arg1, (int)i[, (PropertyMap)map={}]) Molecule :#
C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

molecule( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

molecule( (SelectorMImproper)arg1, (MolID)molid [, (PropertyMap)map={}]) -> Molecule :

C++ signature :

SireMol::Molecule molecule(SireMM::SelectorMImproper {lvalue},SireMol::MolID [,SireBase::PropertyMap={}])

num_atoms()#

nAtoms( (SelectorMImproper)arg1) -> int :

C++ signature :

int nAtoms(SireMM::SelectorMImproper {lvalue})

num_chains()#

nChains( (SelectorMImproper)arg1) -> int :

C++ signature :

int nChains(SireMM::SelectorMImproper {lvalue})

num_cutgroups()#

nCutGroups( (SelectorMImproper)arg1) -> int :

C++ signature :

int nCutGroups(SireMM::SelectorMImproper {lvalue})

num_frames()#

nFrames( (SelectorMImproper)arg1) -> int :

C++ signature :

int nFrames(SireMM::SelectorMImproper {lvalue})

nFrames( (SelectorMImproper)arg1, (PropertyMap)map) -> int :

C++ signature :

int nFrames(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

num_molecules()#

nMolecules( (SelectorMImproper)arg1) -> int :

C++ signature :

int nMolecules(SireMM::SelectorMImproper {lvalue})

num_residues()#

nResidues( (SelectorMImproper)arg1) -> int :

C++ signature :

int nResidues(SireMM::SelectorMImproper {lvalue})

num_segments()#

nSegments( (SelectorMImproper)arg1) -> int :

C++ signature :

int nSegments(SireMM::SelectorMImproper {lvalue})

potentials((SelectorMImproper)arg1) object :#
C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMImproper {lvalue})

potentials( (SelectorMImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireCAS::Expression> potentials(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

properties((SelectorMImproper)arg1) object :#
C++ signature :

QList<SireBase::Properties> properties(SireMM::SelectorMImproper {lvalue})

property_keys()#

propertyKeys( (SelectorMImproper)arg1) -> object :

C++ signature :

QStringList propertyKeys(SireMM::SelectorMImproper {lvalue})

residue((SelectorMImproper)arg1, (int)i[, (PropertyMap)map={}]) Residue :#
C++ signature :

SireMol::Residue residue(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

residue( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

residue( (SelectorMImproper)arg1, (ResID)resid [, (PropertyMap)map={}]) -> Residue :

C++ signature :

SireMol::Residue residue(SireMM::SelectorMImproper {lvalue},SireMol::ResID [,SireBase::PropertyMap={}])

save_frame()#

saveFrame( (SelectorMImproper)arg1 [, (int)frame]) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMImproper {lvalue} [,int])

saveFrame( (SelectorMImproper)arg1, (int)frame, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMImproper {lvalue},int,SireBase::PropertyMap)

saveFrame( (SelectorMImproper)arg1, (PropertyMap)map) -> None :

C++ signature :

void saveFrame(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

search((SelectorMImproper)arg1, (object)search_string) SelectResult :#
C++ signature :

SireMol::SelectResult search(SireMM::SelectorMImproper {lvalue},QString)

search( (SelectorMImproper)arg1, (object)search_string, (PropertyMap)map) -> SelectResult :

C++ signature :

SireMol::SelectResult search(SireMM::SelectorMImproper {lvalue},QString,SireBase::PropertyMap)

segment((SelectorMImproper)arg1, (int)i[, (PropertyMap)map={}]) Segment :#
C++ signature :

SireMol::Segment segment(SireMM::SelectorMImproper {lvalue},int [,SireBase::PropertyMap={}])

segment( (SelectorMImproper)arg1, (object)name [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMImproper {lvalue},QString [,SireBase::PropertyMap={}])

segment( (SelectorMImproper)arg1, (SegID)segid [, (PropertyMap)map={}]) -> Segment :

C++ signature :

SireMol::Segment segment(SireMM::SelectorMImproper {lvalue},SireMol::SegID [,SireBase::PropertyMap={}])

size()#

__len__( (SelectorMImproper)arg1) -> int :

C++ signature :

unsigned long __len__(SireMM::SelectorMImproper {lvalue})

sizes((SelectorMImproper)arg1) object :#
C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMImproper {lvalue})

sizes( (SelectorMImproper)arg1, (PropertyMap)map) -> object :

C++ signature :

QList<SireUnits::Dimension::PhysUnit<0, 0, 0, 0, 0, 0, 1> > sizes(SireMM::SelectorMImproper {lvalue},SireBase::PropertyMap)

to_list()#

toList( (SelectorMImproper)arg1) -> object :

C++ signature :

QList<SireBase::PropPtr<SireMol::MoleculeView> > toList(SireMM::SelectorMImproper {lvalue})

to_molecule_group()#

toMoleculeGroup( (SelectorMImproper)arg1) -> MoleculeGroup :

C++ signature :

SireMol::MoleculeGroup toMoleculeGroup(SireMM::SelectorMImproper {lvalue})

to_molecules()#

toMolecules( (SelectorMImproper)arg1) -> Molecules :

C++ signature :

SireMol::Molecules toMolecules(SireMM::SelectorMImproper {lvalue})

to_select_result()#

toSelectResult( (SelectorMImproper)arg1) -> SelectResult :

C++ signature :

SireMol::SelectResult toSelectResult(SireMM::SelectorMImproper {lvalue})

to_string()#

toString( (SelectorMImproper)arg1) -> object :

C++ signature :

QString toString(SireMM::SelectorMImproper {lvalue})

typename()#

typeName() -> str :

C++ signature :

char const* typeName()

update((SelectorMImproper)arg1, (Molecules)molecules) None :#
C++ signature :

void update(SireMM::SelectorMImproper {lvalue},SireMol::Molecules)

view(representations=None, stage_parameters=None, map=None)#

Return an NGLView viewer for this view. The returned viewer can be passed directly to, e.g. a Jupyter notebook to directly view the molecule(s), or it can be captured in a variable so that it’s NGLViewer member functions can be called to edit the viewer before display.

See the NGLView documentation for more information on how to configure the viewer.

https://nglviewer.org/#nglview

representations: list

An optional dictionary that will be passed directly to the NGLView object to control the representations that will be used. If this is not passed then the molecule(s) will be rendered using a licorice representation.

stage_parameters: dict

An optional dictionary that will be passed directly to the NGLView object to set the stage parameters.

map: dict or sire.base.PropertyMap

An optional property map that can be used to control which properties are used to get the molecular data to be viewed.