OBConformerData Class Reference

Used to hold data on conformers or geometry optimization steps. More...

#include <openbabel/generic.h>

Inheritance diagram for OBConformerData:

List of all members.

Public Member Functions
	OBConformerData ()
	OBConformerData (const OBConformerData &)
virtual OBGenericData *	Clone (OBBase *) const
	~OBConformerData ()
OBConformerData &	operator= (const OBConformerData &)
void	SetDimension (std::vector< unsigned short > vd)
void	SetEnergies (std::vector< double > ve)
void	SetForces (std::vector< std::vector< vector3 > > vf)
void	SetVelocities (std::vector< std::vector< vector3 > > vv)
void	SetDisplacements (std::vector< std::vector< vector3 > > vd)
void	SetData (std::vector< std::string > vdat)
std::vector< unsigned short >	GetDimension ()
std::vector< double >	GetEnergies ()
std::vector< std::vector < vector3 > >	GetForces ()
std::vector< std::vector < vector3 > >	GetVelocities ()
std::vector< std::vector < vector3 > >	GetDisplacements ()
std::vector< std::string >	GetData ()
void	SetAttribute (const std::string &v)
void	SetOrigin (const DataOrigin s)
virtual const std::string &	GetAttribute () const
unsigned int	GetDataType () const
virtual const std::string &	GetValue () const
virtual DataOrigin	GetOrigin () const
Protected Attributes
std::vector< unsigned short >	_vDimension
std::vector< double >	_vEnergies
std::vector< std::vector < vector3 > >	_vForces
std::vector< std::vector < vector3 > >	_vVelocity
std::vector< std::vector < vector3 > >	_vDisplace
std::vector< std::string >	_vData
std::string	_attr
unsigned int	_type
DataOrigin	_source

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Detailed Description

Used to hold data on conformers or geometry optimization steps.

Supplements the support for multiple coordinate sets in OBMol, e.g., OBMol::GetConformer()

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Constructor & Destructor Documentation

OBConformerData

(

)

OBConformerData

(

const OBConformerData &

src )

~OBConformerData

(

)

[inline]

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Member Function Documentation

virtual OBGenericData* Clone

(

OBBase *

)

const [inline, virtual]

Reimplemented from OBGenericData.

OBConformerData & operator=

(

const OBConformerData &

src )

void SetDimension

(

std::vector< unsigned short >

vd )

[inline]

void SetEnergies

(

std::vector< double >

ve )

[inline]

Referenced by OBForceField::GetConformers(), OBForceField::GetCoordinates(), and OBMol::SetEnergies().

void SetForces

(

std::vector< std::vector< vector3 > >

vf )

[inline]

Referenced by OBForceField::GetCoordinates().

void SetVelocities

(

std::vector< std::vector< vector3 > >

vv )

[inline]

void SetDisplacements

(

std::vector< std::vector< vector3 > >

vd )

[inline]

void SetData

(

std::vector< std::string >

vdat )

[inline]

std::vector<unsigned short> GetDimension

(

)

[inline]

std::vector<double> GetEnergies

(

)

[inline]

Referenced by OBMol::GetEnergies(), and OBMol::GetEnergy().

std::vector< std::vector< vector3 > > GetForces

(

)

[inline]

std::vector< std::vector< vector3 > > GetVelocities

(

)

[inline]

std::vector< std::vector< vector3 > > GetDisplacements

(

)

[inline]

std::vector<std::string> GetData

(

)

[inline]

void SetAttribute

(

const std::string &

v )

[inline, inherited]

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OBMol::DoTransformations(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBMol::GetLSSR(), OBForceField::GetPartialCharges(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin

(

const DataOrigin

s )

[inline, inherited]

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindLSSR(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetLSSR(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

virtual const std::string& GetAttribute

(

)

const [inline, virtual, inherited]

Returns:

The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType

(

)

const [inline, inherited]

Returns:

the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue

(

)

const [inline, virtual, inherited]

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDepict::DrawMolecule(), OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin

(

)

const [inline, virtual, inherited]

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Member Data Documentation

std::vector<unsigned short> _vDimension [protected]

Dimensionalities of conformers.

Referenced by OBConformerData::operator=().

std::vector<double> _vEnergies [protected]

Relative energies of conformers (preferably in kJ/mol)

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vForces [protected]

Atomic forces for each conformer.

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vVelocity [protected]

Atomic velocities for each conformer (e.g., trajectories)

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vDisplace [protected]

Atomic displacements for each conformer (e.g., RMS distances)

Referenced by OBConformerData::operator=().

std::vector<std::string> _vData [protected]

Additional data (as strings)

Referenced by OBConformerData::operator=().

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

DataOrigin _source [protected, inherited]

source of data for accounting

Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().

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The documentation for this class was generated from the following files:

• generic.h
• generic.cpp