votca 2025.1-dev
 
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Public Member Functions | List of all members
votca::csg::PotentialFunctionLJG Class Reference

#include <potentialfunctionljg.h>

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

 PotentialFunctionLJG (const std::string &name, double min=0.0, double max=10.0)
 
 ~PotentialFunctionLJG () override=default
 
double CalculateF (double r) const override
 
double CalculateDF (Index i, double r) const override
 
double CalculateD2F (Index i, Index j, double r) const override
 
- 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)
 
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
 

Additional Inherited Members

- Protected Member Functions inherited from votca::csg::PotentialFunction
 PotentialFunction (const std::string &name, Index nlam, double min, double max)
 
- Protected Attributes inherited from votca::csg::PotentialFunction
std::string name_
 
Eigen::VectorXd lam_
 
double cut_off_
 
double min_
 

Detailed Description

Definition at line 26 of file potentialfunctionljg.h.

Constructor & Destructor Documentation

◆ PotentialFunctionLJG()

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

Definition at line 25 of file potentialfunctionljg.cc.

◆ ~PotentialFunctionLJG()

votca::csg::PotentialFunctionLJG::~PotentialFunctionLJG ( )
overridedefault

Member Function Documentation

◆ CalculateD2F()

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

Implements votca::csg::PotentialFunction.

Definition at line 64 of file potentialfunctionljg.cc.

◆ CalculateDF()

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

Implements votca::csg::PotentialFunction.

Definition at line 41 of file potentialfunctionljg.cc.

◆ CalculateF()

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

Implements votca::csg::PotentialFunction.

Definition at line 29 of file potentialfunctionljg.cc.

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