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

#include <CubicBondType.hpp>

Inheritance diagram for OpenMD::CubicBondType:
OpenMD::BondType

Public Member Functions

 CubicBondType (RealType r0, 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 r, RealType &V, RealType &dVdr)
 
- Public Member Functions inherited from OpenMD::BondType
 BondType (RealType myR0)
 
virtual ~BondType ()
 
RealType getEquilibriumBondLength ()
 
void setEquilibriumBondLength (RealType myR0)
 

Private Attributes

RealType k3_
 
RealType k2_
 
RealType k1_
 
RealType k0_
 

Additional Inherited Members

- Protected Attributes inherited from OpenMD::BondType
RealType r0
 

Detailed Description

Todo:
document

Definition at line 60 of file CubicBondType.hpp.

Constructor & Destructor Documentation

◆ CubicBondType()

OpenMD::CubicBondType::CubicBondType ( RealType  r0,
RealType  k3,
RealType  k2,
RealType  k1,
RealType  k0 
)
inline

Definition at line 64 of file CubicBondType.hpp.

Member Function Documentation

◆ calcForce()

virtual void OpenMD::CubicBondType::calcForce ( RealType  r,
RealType &  V,
RealType &  dVdr 
)
inlinevirtual

Implements OpenMD::BondType.

Definition at line 85 of file CubicBondType.hpp.

References k0_, k1_, k2_, k3_, and OpenMD::BondType::r0.

◆ getForceConstant()

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

Definition at line 77 of file CubicBondType.hpp.

References k0_, k1_, k2_, and k3_.

◆ setForceConstant()

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

Definition at line 69 of file CubicBondType.hpp.

References k0_, k1_, k2_, and k3_.

Member Data Documentation

◆ k0_

RealType OpenMD::CubicBondType::k0_
private

Definition at line 99 of file CubicBondType.hpp.

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

◆ k1_

RealType OpenMD::CubicBondType::k1_
private

Definition at line 98 of file CubicBondType.hpp.

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

◆ k2_

RealType OpenMD::CubicBondType::k2_
private

Definition at line 97 of file CubicBondType.hpp.

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

◆ k3_

RealType OpenMD::CubicBondType::k3_
private

Definition at line 96 of file CubicBondType.hpp.

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


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