OpenMD  2.5
Molecular Dynamics in the Open
OpenMD::ShapeAtomType Class Reference

#include <ShapeAtomType.hpp>

Public Member Functions

 ShapeAtomType ()
 
 ~ShapeAtomType ()
 
std::vector< RealSphericalHarmonic * > getContactFuncs (void)
 
std::vector< RealSphericalHarmonic * > getRangeFuncs (void)
 
std::vector< RealSphericalHarmonic * > getStrengthFuncs (void)
 
void setContactFuncs (std::vector< RealSphericalHarmonic *> cf)
 
void setRangeFuncs (std::vector< RealSphericalHarmonic *> rf)
 
void setStrengthFuncs (std::vector< RealSphericalHarmonic *> sf)
 
RealType getContactValueAt (RealType costheta, RealType phi)
 
RealType getRangeValueAt (RealType costheta, RealType phi)
 
RealType getStrengthValueAt (RealType costheta, RealType phi)
 

Private Attributes

std::vector< RealSphericalHarmonic * > contactFuncs
 
std::vector< RealSphericalHarmonic * > rangeFuncs
 
std::vector< RealSphericalHarmonic * > strengthFuncs
 

Detailed Description

Definition at line 60 of file ShapeAtomType.hpp.

Constructor & Destructor Documentation

◆ ShapeAtomType()

OpenMD::ShapeAtomType::ShapeAtomType ( )
inline

Definition at line 64 of file ShapeAtomType.hpp.

References ~ShapeAtomType().

◆ ~ShapeAtomType()

OpenMD::ShapeAtomType::~ShapeAtomType ( )

Definition at line 47 of file ShapeAtomType.cpp.

References contactFuncs, rangeFuncs, and strengthFuncs.

Referenced by ShapeAtomType().

Member Function Documentation

◆ getContactFuncs()

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::getContactFuncs ( void  )
inline

Definition at line 67 of file ShapeAtomType.hpp.

References contactFuncs.

◆ getContactValueAt()

RealType OpenMD::ShapeAtomType::getContactValueAt ( RealType  costheta,
RealType  phi 
)

Gets the value of the contact function at a particular orientation

Parameters
costheta
phi

Definition at line 60 of file ShapeAtomType.cpp.

References contactFuncs.

Referenced by setStrengthFuncs().

◆ getRangeFuncs()

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::getRangeFuncs ( void  )
inline

Definition at line 68 of file ShapeAtomType.hpp.

References rangeFuncs.

◆ getRangeValueAt()

RealType OpenMD::ShapeAtomType::getRangeValueAt ( RealType  costheta,
RealType  phi 
)

Gets the value of the range function at a particular orientation

Parameters
costheta
phi

Definition at line 74 of file ShapeAtomType.cpp.

References rangeFuncs.

Referenced by setStrengthFuncs().

◆ getStrengthFuncs()

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::getStrengthFuncs ( void  )
inline

Definition at line 69 of file ShapeAtomType.hpp.

References strengthFuncs.

◆ getStrengthValueAt()

RealType OpenMD::ShapeAtomType::getStrengthValueAt ( RealType  costheta,
RealType  phi 
)

Gets the value of the strength function at a particular orientation

Parameters
costheta
phi

Definition at line 88 of file ShapeAtomType.cpp.

References strengthFuncs.

Referenced by setStrengthFuncs().

◆ setContactFuncs()

void OpenMD::ShapeAtomType::setContactFuncs ( std::vector< RealSphericalHarmonic *>  cf)
inline

Definition at line 71 of file ShapeAtomType.hpp.

References contactFuncs.

Referenced by OpenMD::ShapeAtomTypesSectionParser::parseShapeFile().

◆ setRangeFuncs()

void OpenMD::ShapeAtomType::setRangeFuncs ( std::vector< RealSphericalHarmonic *>  rf)
inline

Definition at line 74 of file ShapeAtomType.hpp.

References rangeFuncs.

Referenced by OpenMD::ShapeAtomTypesSectionParser::parseShapeFile().

◆ setStrengthFuncs()

void OpenMD::ShapeAtomType::setStrengthFuncs ( std::vector< RealSphericalHarmonic *>  sf)
inline

Member Data Documentation

◆ contactFuncs

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::contactFuncs
private

◆ rangeFuncs

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::rangeFuncs
private

Definition at line 104 of file ShapeAtomType.hpp.

Referenced by getRangeFuncs(), getRangeValueAt(), setRangeFuncs(), and ~ShapeAtomType().

◆ strengthFuncs

std::vector<RealSphericalHarmonic*> OpenMD::ShapeAtomType::strengthFuncs
private

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