Open Babel
3.0
OpenBabel
OBRotamerList
OBRotamerList Member List
This is the complete list of members for
OBRotamerList
, including all inherited members.
_attr
OBGenericData
protected
_source
OBGenericData
protected
_type
OBGenericData
protected
AddRotamer
(double *)
OBRotamerList
AddRotamer
(int *key)
OBRotamerList
AddRotamer
(std::vector< int > key)
OBRotamerList
AddRotamer
(unsigned char *key)
OBRotamerList
AddRotamers
(unsigned char *arr, int nconf)
OBRotamerList
BeginRotamer
()
OBRotamerList
inline
Clone
(OBBase *parent) const
OBRotamerList
virtual
CreateConformerList
(OBMol &mol)
OBRotamerList
EndRotamer
()
OBRotamerList
inline
ExpandConformerList
(OBMol &mol, std::vector< double *> &confs)
OBRotamerList
GetAttribute
() const
OBGenericData
inline
virtual
GetBaseCoordinateSet
(unsigned int i) const
OBRotamerList
inline
GetDataType
() const
OBGenericData
inline
GetOrigin
() const
OBGenericData
inline
virtual
GetReferenceArray
(unsigned char *) const
OBRotamerList
GetValue
() const
OBGenericData
inline
virtual
NumAtoms
() const
OBRotamerList
inline
NumBaseCoordinateSets
() const
OBRotamerList
inline
NumRotamers
() const
OBRotamerList
inline
NumRotors
() const
OBRotamerList
inline
OBGenericData
(const std::string attr="undefined", const unsigned int type=OBGenericDataType::UndefinedData, const DataOrigin source=any)
OBGenericData
OBRotamerList
()
OBRotamerList
inline
SetAttribute
(const std::string &v)
OBGenericData
inline
SetBaseCoordinateSets
(OBMol &mol)
OBRotamerList
SetBaseCoordinateSets
(std::vector< double *> bc, unsigned int N)
OBRotamerList
SetCurrentCoordinates
(OBMol &mol, std::vector< int > arr)
OBRotamerList
SetOrigin
(const DataOrigin s)
OBGenericData
inline
Setup
(OBMol &, OBRotorList &)
OBRotamerList
Setup
(OBMol &mol, unsigned char *ref, int nrotors)
OBRotamerList
~OBGenericData
()
OBGenericData
inline
virtual
~OBRotamerList
()
OBRotamerList
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