votca 2025.1-dev
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votca::csg::PotentialFunctionCBSPL Class Reference

#include <potentialfunctioncbspl.h>

Inheritance diagram for votca::csg::PotentialFunctionCBSPL:
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Collaboration diagram for votca::csg::PotentialFunctionCBSPL:
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Public Member Functions

 PotentialFunctionCBSPL (const std::string &name, const Index nlam, const double min=0.0, const double max=10.0)
 ~PotentialFunctionCBSPL () override=default
double CalculateF (const double r) const override
double CalculateDF (const Index i, const double r) const override
double CalculateD2F (const Index i, const Index j, const double r) const override
Index getOptParamSize () const override
void setParam (std::string filename) override
void SaveParam (const std::string &filename) override
void SavePotTab (const std::string &filename, const double step) override
void SavePotTab (const std::string &filename, const double step, const double rmin, const double rcut) override
void setOptParam (const Index i, const double val) override
double getOptParam (const Index i) const override
void extrapolExclParam ()
Public Member Functions inherited from votca::csg::PotentialFunction
virtual ~PotentialFunction ()=default
void setParam (const Eigen::VectorXd &param)
void setParam (Index i, double val)
void setMinDist (double min)
void setCutOffDist (double cutoff)
Eigen::VectorXd & Params ()
double getParam (Index i) const
Index getParamSize () const
double getCutOff () const
double getMinDist () const

Protected Attributes

Index nexcl_
Index ncutcoeff_
Index nbreak_
double dr_
Eigen::VectorXd rbreak_
Eigen::MatrixXd M_
Protected Attributes inherited from votca::csg::PotentialFunction
std::string name_
Eigen::VectorXd lam_
double cut_off_
double min_

Additional Inherited Members

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

Detailed Description

Definition at line 28 of file potentialfunctioncbspl.h.

Constructor & Destructor Documentation

◆ PotentialFunctionCBSPL()

votca::csg::PotentialFunctionCBSPL::PotentialFunctionCBSPL ( const std::string & name,
const Index nlam,
const double min = 0.0,
const double max = 10.0 )

Definition at line 29 of file potentialfunctioncbspl.cc.

◆ ~PotentialFunctionCBSPL()

votca::csg::PotentialFunctionCBSPL::~PotentialFunctionCBSPL ( )
overridedefault

Member Function Documentation

◆ CalculateD2F()

double votca::csg::PotentialFunctionCBSPL::CalculateD2F ( const Index i,
const Index j,
const double r ) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 267 of file potentialfunctioncbspl.cc.

◆ CalculateDF()

double votca::csg::PotentialFunctionCBSPL::CalculateDF ( const Index i,
const double r ) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 229 of file potentialfunctioncbspl.cc.

◆ CalculateF()

double votca::csg::PotentialFunctionCBSPL::CalculateF ( const double r) const
overridevirtual

Implements votca::csg::PotentialFunction.

Definition at line 205 of file potentialfunctioncbspl.cc.

◆ extrapolExclParam()

void votca::csg::PotentialFunctionCBSPL::extrapolExclParam ( )

Definition at line 166 of file potentialfunctioncbspl.cc.

◆ getOptParam()

double votca::csg::PotentialFunctionCBSPL::getOptParam ( const Index i) const
overridevirtual

Reimplemented from votca::csg::PotentialFunction.

Definition at line 200 of file potentialfunctioncbspl.cc.

◆ getOptParamSize()

Index votca::csg::PotentialFunctionCBSPL::getOptParamSize ( ) const
overridevirtual

Reimplemented from votca::csg::PotentialFunction.

Definition at line 107 of file potentialfunctioncbspl.cc.

◆ SaveParam()

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

Reimplemented from votca::csg::PotentialFunction.

Definition at line 133 of file potentialfunctioncbspl.cc.

◆ SavePotTab() [1/2]

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

Reimplemented from votca::csg::PotentialFunction.

Definition at line 161 of file potentialfunctioncbspl.cc.

◆ SavePotTab() [2/2]

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

Reimplemented from votca::csg::PotentialFunction.

Definition at line 155 of file potentialfunctioncbspl.cc.

◆ setOptParam()

void votca::csg::PotentialFunctionCBSPL::setOptParam ( const Index i,
const double val )
overridevirtual

Reimplemented from votca::csg::PotentialFunction.

Definition at line 195 of file potentialfunctioncbspl.cc.

◆ setParam()

void votca::csg::PotentialFunctionCBSPL::setParam ( std::string filename)
overridevirtual

Reimplemented from votca::csg::PotentialFunction.

Definition at line 112 of file potentialfunctioncbspl.cc.

Member Data Documentation

◆ dr_

double votca::csg::PotentialFunctionCBSPL::dr_
protected

Definition at line 67 of file potentialfunctioncbspl.h.

◆ M_

Eigen::MatrixXd votca::csg::PotentialFunctionCBSPL::M_
protected

Definition at line 74 of file potentialfunctioncbspl.h.

◆ nbreak_

Index votca::csg::PotentialFunctionCBSPL::nbreak_
protected

Definition at line 66 of file potentialfunctioncbspl.h.

◆ ncutcoeff_

Index votca::csg::PotentialFunctionCBSPL::ncutcoeff_
protected

Definition at line 64 of file potentialfunctioncbspl.h.

◆ nexcl_

Index votca::csg::PotentialFunctionCBSPL::nexcl_
protected

Definition at line 61 of file potentialfunctioncbspl.h.

◆ rbreak_

Eigen::VectorXd votca::csg::PotentialFunctionCBSPL::rbreak_
protected

Definition at line 68 of file potentialfunctioncbspl.h.

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