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votca::csg::PotentialFunctionLJG Class Reference
#include <potentialfunctionljg.h>
Inheritance diagram for votca::csg::PotentialFunctionLJG:
Collaboration diagram for votca::csg::PotentialFunctionLJG:
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 ¶m) |
| 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()
|
overridedefault |
Member Function Documentation
◆ CalculateD2F()
|
overridevirtual |
Implements votca::csg::PotentialFunction.
Definition at line 64 of file potentialfunctionljg.cc.
◆ CalculateDF()
|
overridevirtual |
Implements votca::csg::PotentialFunction.
Definition at line 41 of file potentialfunctionljg.cc.
◆ CalculateF()
|
overridevirtual |
Implements votca::csg::PotentialFunction.
Definition at line 29 of file potentialfunctionljg.cc.
The documentation for this class was generated from the following files:
- csg/include/votca/csg/potentialfunctions/potentialfunctionljg.h
- csg/src/libcsg/potentialfunctions/potentialfunctionljg.cc
