votca::csg::PotentialFunction Class Reference

#include <potentialfunction.h>

Inheritance diagram for votca::csg::PotentialFunction:

Collaboration diagram for votca::csg::PotentialFunction:

Public Member Functions
virtual	~PotentialFunction ()=default
virtual void	setParam (std::string filename)
virtual void	SaveParam (const std::string &filename)
virtual void	SavePotTab (const std::string &filename, double step)
virtual void	SavePotTab (const std::string &filename, double step, double rmin, double rcut)
void	setParam (const Eigen::VectorXd &param)
void	setParam (Index i, double val)
virtual void	setOptParam (Index i, double val)
void	setMinDist (double min)
void	setCutOffDist (double cutoff)
virtual double	CalculateF (double r) const =0
virtual double	CalculateDF (Index i, double r) const =0
virtual double	CalculateD2F (Index i, Index j, double r) const =0
Eigen::VectorXd &	Params ()
double	getParam (Index i) const
virtual double	getOptParam (Index i) const
Index	getParamSize () const
virtual Index	getOptParamSize () const
double	getCutOff () const
double	getMinDist () const

Protected Member Functions
	PotentialFunction (const std::string &name, Index nlam, double min, double max)

Protected Attributes
std::string	name_
Eigen::VectorXd	lam_
double	cut_off_
double	min_

Detailed Description

Definition at line 27 of file potentialfunction.h.

Constructor & Destructor Documentation

~PotentialFunction()

virtual votca::csg::PotentialFunction::~PotentialFunction ( )

virtualdefault

PotentialFunction()

votca::csg::PotentialFunction::PotentialFunction ( const std::string & name, Index nlam, double min, double max )

protected

Definition at line 29 of file potentialfunction.cc.

Member Function Documentation

CalculateD2F()

virtual double votca::csg::PotentialFunction::CalculateD2F ( Index i, Index j, double r ) const

pure virtual

Implemented in votca::csg::PotentialFunctionCBSPL, votca::csg::PotentialFunctionLJ126, and votca::csg::PotentialFunctionLJG.

CalculateDF()

virtual double votca::csg::PotentialFunction::CalculateDF ( Index i, double r ) const

pure virtual

Implemented in votca::csg::PotentialFunctionCBSPL, votca::csg::PotentialFunctionLJ126, and votca::csg::PotentialFunctionLJG.

CalculateF()

virtual double votca::csg::PotentialFunction::CalculateF ( double r ) const

pure virtual

Implemented in votca::csg::PotentialFunctionCBSPL, votca::csg::PotentialFunctionLJ126, and votca::csg::PotentialFunctionLJG.

getCutOff()

double votca::csg::PotentialFunction::getCutOff ( ) const

inline

Definition at line 66 of file potentialfunction.h.

getMinDist()

double votca::csg::PotentialFunction::getMinDist ( ) const

inline

Definition at line 67 of file potentialfunction.h.

getOptParam()

virtual double votca::csg::PotentialFunction::getOptParam ( Index i ) const

inlinevirtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 60 of file potentialfunction.h.

getOptParamSize()

virtual Index votca::csg::PotentialFunction::getOptParamSize ( ) const

inlinevirtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 64 of file potentialfunction.h.

getParam()

double votca::csg::PotentialFunction::getParam ( Index i ) const

inline

Definition at line 58 of file potentialfunction.h.

getParamSize()

Index votca::csg::PotentialFunction::getParamSize ( ) const

inline

Definition at line 62 of file potentialfunction.h.

Params()

Eigen::VectorXd & votca::csg::PotentialFunction::Params ( )

inline

Definition at line 56 of file potentialfunction.h.

SaveParam()

void votca::csg::PotentialFunction::SaveParam ( const std::string & filename )

virtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 58 of file potentialfunction.cc.

SavePotTab() [1/2]

void votca::csg::PotentialFunction::SavePotTab ( const std::string & filename, double step )

virtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 71 of file potentialfunction.cc.

SavePotTab() [2/2]

void votca::csg::PotentialFunction::SavePotTab ( const std::string & filename, double step, double rmin, double rcut )

virtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 87 of file potentialfunction.cc.

setCutOffDist()

void votca::csg::PotentialFunction::setCutOffDist ( double cutoff )

inline

Definition at line 48 of file potentialfunction.h.

setMinDist()

void votca::csg::PotentialFunction::setMinDist ( double min )

inline

Definition at line 46 of file potentialfunction.h.

setOptParam()

virtual void votca::csg::PotentialFunction::setOptParam ( Index i, double val )

inlinevirtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 44 of file potentialfunction.h.

setParam() [1/3]

void votca::csg::PotentialFunction::setParam ( const Eigen::VectorXd & param )

inline

Definition at line 40 of file potentialfunction.h.

setParam() [2/3]

void votca::csg::PotentialFunction::setParam ( Index i, double val )

inline

Definition at line 42 of file potentialfunction.h.

setParam() [3/3]

void votca::csg::PotentialFunction::setParam ( std::string filename )

virtual

Reimplemented in votca::csg::PotentialFunctionCBSPL.

Definition at line 38 of file potentialfunction.cc.

Member Data Documentation

cut_off_

double votca::csg::PotentialFunction::cut_off_

protected

Definition at line 75 of file potentialfunction.h.

lam_

Eigen::VectorXd votca::csg::PotentialFunction::lam_

protected

Definition at line 74 of file potentialfunction.h.

min_

double votca::csg::PotentialFunction::min_

protected

Definition at line 76 of file potentialfunction.h.

name_

std::string votca::csg::PotentialFunction::name_

protected

Definition at line 73 of file potentialfunction.h.

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

• csg/include/votca/csg/potentialfunctions/potentialfunction.h
• csg/src/libcsg/potentialfunctions/potentialfunction.cc