MTK++ Latest version: 0.2.0

Public Member Functions | Protected Member Functions | Protected Attributes
MTKpp::amberNonBonded Class Reference

AMBER non-bonded energy and gradient. More...

#include <mtkpp/src/MM/amberNonBonded.h>

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List of all members.

Public Member Functions

 amberNonBonded ()
 amberNonBonded Constructor
 amberNonBonded (amber *pAmber)
 amberNonBonded Constructor
virtual ~amberNonBonded ()
 amberNonBonded Destructor
double calculateE ()
 Calculate amberNonBonded Energy.
double calculateG ()
 Calculate amberNonBonded Energy and Gradient.
double decompose ()
 Decompose the amberNonBonded Energy.

Protected Member Functions

void setToOne (int v[], int s)

Protected Attributes

amberpAmber

Detailed Description

AMBER non-bonded energy and gradient.

Author:
Martin Peters
Version:
0.1
Date:
2006

AMBER Non-Bonded Energy And Gradient


Constructor & Destructor Documentation

MTKpp::amberNonBonded::amberNonBonded ( )

amberNonBonded Constructor

MTKpp::amberNonBonded::amberNonBonded ( amber pAmber)

amberNonBonded Constructor

Parameters:
pAmberparent potential

References pAmber.

MTKpp::amberNonBonded::~amberNonBonded ( ) [virtual]

amberNonBonded Destructor


Member Function Documentation

double MTKpp::amberNonBonded::calculateE ( )
double MTKpp::amberNonBonded::calculateG ( )

Calculate amberNonBonded Energy and Gradient.

Returns:
amberNonBonded energy

Referenced by MTKpp::amber::calcNonBondedEnergy().

double MTKpp::amberNonBonded::decompose ( )
void MTKpp::amberNonBonded::setToOne ( int  v[],
int  s 
) [protected]

Referenced by calculateE(), and decompose().


Member Data Documentation


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

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