MTK++ Latest version: 0.2.0

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

AMBER improper energy and gradient. More...

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

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List of all members.

Public Member Functions

 amberImproper ()
 amberImproper Constructor
 amberImproper (amber *pAmber)
 amberImproper Constructor
virtual ~amberImproper ()
 amberImproper Destructor
double calculateE ()
 Calculate angle Energy.
double calculateG ()
 Calculate angle Energy and Gradient.

Protected Member Functions

double improper (double x1, double y1, double z1, double x2, double y2, double z2, double x3, double y3, double z3, double x4, double y4, double z4)
 Determine the improper between atoms 1, 2, 3, and 4.

Protected Attributes

double energy
 improper energy
amberpAmber
 parent potential

Detailed Description

AMBER improper energy and gradient.

Author:
Martin Peters
Version:
0.1
Date:
2006

AMBER Torsion Energy And Gradient


Constructor & Destructor Documentation

MTKpp::amberImproper::amberImproper ( )

amberImproper Constructor

MTKpp::amberImproper::amberImproper ( amber pAmber)

amberImproper Constructor

Parameters:
pAmberparent potential
MTKpp::amberImproper::~amberImproper ( ) [virtual]

amberImproper Destructor


Member Function Documentation

double MTKpp::amberImproper::calculateE ( )
double MTKpp::amberImproper::calculateG ( )

Calculate angle Energy and Gradient.

Returns:
angle energy
double MTKpp::amberImproper::improper ( double  x1,
double  y1,
double  z1,
double  x2,
double  y2,
double  z2,
double  x3,
double  y3,
double  z3,
double  x4,
double  y4,
double  z4 
) [protected]

Determine the improper between atoms 1, 2, 3, and 4.

Parameters:
x1atom 1 x coordinate
y1atom 1 y coordinate
z1atom 1 z coordinate
x2atom 2 x coordinate
y2atom 2 y coordinate
z2atom 2 z coordinate
x3atom 3 x coordinate
y3atom 3 y coordinate
z3atom 3 z coordinate
x4atom 4 x coordinate
y4atom 4 y coordinate
z4atom 4 z coordinate
Returns:
improper between atoms 1, 2, 3, and 4

Referenced by calculateE().


Member Data Documentation

double MTKpp::amberImproper::energy [protected]

improper energy

Referenced by calculateE().

parent potential

Referenced by calculateE().


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

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