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

#include <QuarticBondType.hpp>

Inheritance diagram for OpenMD::QuarticBondType:
OpenMD::BondType

Public Member Functions

 QuarticBondType (RealType r0, RealType k4, RealType k3, RealType k2, RealType k1, RealType k0)
 
void setForceConstant (RealType k4, RealType k3, RealType k2, RealType k1, RealType k0)
 
void getForceConstant (RealType &k4, 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 k4_
 
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 QuarticBondType.hpp.

Constructor & Destructor Documentation

◆ QuarticBondType()

OpenMD::QuarticBondType::QuarticBondType ( RealType  r0,
RealType  k4,
RealType  k3,
RealType  k2,
RealType  k1,
RealType  k0 
)
inline

Definition at line 65 of file QuarticBondType.hpp.

Member Function Documentation

◆ calcForce()

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

Implements OpenMD::BondType.

Definition at line 88 of file QuarticBondType.hpp.

References k0_, k1_, k2_, k3_, k4_, and OpenMD::BondType::r0.

◆ getForceConstant()

void OpenMD::QuarticBondType::getForceConstant ( RealType &  k4,
RealType &  k3,
RealType &  k2,
RealType &  k1,
RealType &  k0 
)
inline

Definition at line 79 of file QuarticBondType.hpp.

References k0_, k1_, k2_, k3_, and k4_.

◆ setForceConstant()

void OpenMD::QuarticBondType::setForceConstant ( RealType  k4,
RealType  k3,
RealType  k2,
RealType  k1,
RealType  k0 
)
inline

Definition at line 70 of file QuarticBondType.hpp.

References k0_, k1_, k2_, k3_, and k4_.

Member Data Documentation

◆ k0_

RealType OpenMD::QuarticBondType::k0_
private

Definition at line 103 of file QuarticBondType.hpp.

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

◆ k1_

RealType OpenMD::QuarticBondType::k1_
private

Definition at line 102 of file QuarticBondType.hpp.

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

◆ k2_

RealType OpenMD::QuarticBondType::k2_
private

Definition at line 101 of file QuarticBondType.hpp.

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

◆ k3_

RealType OpenMD::QuarticBondType::k3_
private

Definition at line 100 of file QuarticBondType.hpp.

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

◆ k4_

RealType OpenMD::QuarticBondType::k4_
private

Definition at line 99 of file QuarticBondType.hpp.

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


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