MTK++ Latest version: 0.2.0

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

AMBER torsion energy and gradient. More...

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

Collaboration diagram for MTKpp::amberTorsion:
Collaboration graph

List of all members.

Public Member Functions

 amberTorsion ()
 amberTorsion Constructor
 amberTorsion (amber *pAmber)
 amberTorsion Constructor
virtual ~amberTorsion ()
 amberTorsion Destructor
double calculateE (int i)
 Calculate torsion Energy.
double calculateG (int i)
 Calculate torsion Energy and Gradient.

Protected Member Functions

double torsion (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 torsion between atoms 1, 2, 3, and 4.

Protected Attributes

double energy
 torsion energy
 parent potential

Detailed Description

AMBER torsion energy and gradient.

Martin Peters

AMBER Torsion Energy And Gradient

Constructor & Destructor Documentation

MTKpp::amberTorsion::amberTorsion ( )

amberTorsion Constructor

MTKpp::amberTorsion::amberTorsion ( amber pAmber)

amberTorsion Constructor

pAmberparent potential
MTKpp::amberTorsion::~amberTorsion ( ) [virtual]

amberTorsion Destructor

Member Function Documentation

double MTKpp::amberTorsion::calculateE ( int  i)
double MTKpp::amberTorsion::calculateG ( int  i)
double MTKpp::amberTorsion::torsion ( double  x1,
double  y1,
double  z1,
double  x2,
double  y2,
double  z2,
double  x3,
double  y3,
double  z3,
double  x4,
double  y4,
double  z4 
) [inline, protected]

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

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
torsion between atoms 1, 2, 3, and 4

Referenced by calculateE().

Member Data Documentation

double MTKpp::amberTorsion::energy [protected]

torsion energy

Referenced by calculateE(), and calculateG().

parent potential

Referenced by calculateE(), and calculateG().

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

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