votca 2024-dev
Loading...
Searching...
No Matches
Public Member Functions | Protected Attributes | List of all members
votca::csg::PotentialFunctionCBSPL Class Reference

#include <potentialfunctioncbspl.h>

Inheritance diagram for votca::csg::PotentialFunctionCBSPL:
Inheritance graph
[legend]
Collaboration diagram for votca::csg::PotentialFunctionCBSPL:
Collaboration graph
[legend]

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
 
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 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:
Generated by doxygen 1.9.7