ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::Bond Class Reference

#include <Bond.h>

List of all members.

Public Member Functions

 Bond ()
 Bond (int a, int b, Real c, Real d)

Public Attributes

int atom1
int atom2
Real springConstant
Real restLength
int iSGmodifierIndex
Real DeltaK
Real DeltaR0

Detailed Description

This class contains the information for one bond between two atoms.

Constructor & Destructor Documentation

ProtoMol::Bond::Bond (   )  [inline]
 

ProtoMol::Bond::Bond (  int  a,
int  b,
Real  c,
Real  d
)  [inline]
 

Member Data Documentation

int ProtoMol::Bond::atom1
 

The first atom involved in this bond.

int ProtoMol::Bond::atom2
 

Real ProtoMol::Bond::DeltaK
 

difference in spring constant and rest length for two different bond identities. This is needed to compute the chemical potential (or free energy) difference between the identities.

Real ProtoMol::Bond::DeltaR0
 

difference in spring constant and rest length for two different bond identities. This is needed to compute the chemical potential (or free energy) difference between the identities.

int ProtoMol::Bond::iSGmodifierIndex
 

Real ProtoMol::Bond::restLength
 

The rest length ($r_0$ value) for this bond.

Real ProtoMol::Bond::springConstant
 

The spring constant ($k$ value) for this bond.

The documentation for this class was generated from the following file: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.