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

#include <CubicTorsionType.hpp>

Inheritance diagram for OpenMD::CubicTorsionType:
OpenMD::TorsionType

Public Member Functions

 CubicTorsionType (RealType k3, RealType k2, RealType k1, RealType k0)
 
void setForceConstant (RealType k3, RealType k2, RealType k1, RealType k0)
 
void getForceConstant (RealType &k3, RealType &k2, RealType &k1, RealType &k0)
 
virtual void calcForce (RealType cosPhi, RealType &V, RealType &dVdCosPhi)
 
- Public Member Functions inherited from OpenMD::TorsionType
virtual ~TorsionType ()
 

Private Attributes

RealType k3_
 
RealType k2_
 
RealType k1_
 
RealType k0_
 

Detailed Description

Todo:
document

Definition at line 60 of file CubicTorsionType.hpp.

Constructor & Destructor Documentation

◆ CubicTorsionType()

OpenMD::CubicTorsionType::CubicTorsionType ( RealType  k3,
RealType  k2,
RealType  k1,
RealType  k0 
)
inline

Definition at line 64 of file CubicTorsionType.hpp.

Member Function Documentation

◆ calcForce()

virtual void OpenMD::CubicTorsionType::calcForce ( RealType  cosPhi,
RealType &  V,
RealType &  dVdCosPhi 
)
inlinevirtual

Implements OpenMD::TorsionType.

Definition at line 83 of file CubicTorsionType.hpp.

References k0_, k1_, k2_, and k3_.

◆ getForceConstant()

void OpenMD::CubicTorsionType::getForceConstant ( RealType &  k3,
RealType &  k2,
RealType &  k1,
RealType &  k0 
)
inline

Definition at line 75 of file CubicTorsionType.hpp.

References k0_, k1_, k2_, and k3_.

◆ setForceConstant()

void OpenMD::CubicTorsionType::setForceConstant ( RealType  k3,
RealType  k2,
RealType  k1,
RealType  k0 
)
inline

Definition at line 68 of file CubicTorsionType.hpp.

References k0_, k1_, k2_, and k3_.

Member Data Documentation

◆ k0_

RealType OpenMD::CubicTorsionType::k0_
private

Definition at line 96 of file CubicTorsionType.hpp.

Referenced by calcForce(), getForceConstant(), and setForceConstant().

◆ k1_

RealType OpenMD::CubicTorsionType::k1_
private

Definition at line 95 of file CubicTorsionType.hpp.

Referenced by calcForce(), getForceConstant(), and setForceConstant().

◆ k2_

RealType OpenMD::CubicTorsionType::k2_
private

Definition at line 94 of file CubicTorsionType.hpp.

Referenced by calcForce(), getForceConstant(), and setForceConstant().

◆ k3_

RealType OpenMD::CubicTorsionType::k3_
private

Definition at line 93 of file CubicTorsionType.hpp.

Referenced by calcForce(), getForceConstant(), and setForceConstant().


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