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

This class contains the information for one Angle.

#include <Angle.h>

List of all members.

Public Member Functions

 Angle ()

Public Attributes

int atom1
int atom2
int atom3
Real restAngle
Real forceConstant
Real ureyBradleyConstant
Real ureyBradleyRestLength
int iSGmodifierIndex
Real DeltaK
Real DeltaTheta0
Real Delta_ubK
Real Delta_ubR0

Constructor & Destructor Documentation

ProtoMol::Angle::Angle (   )  [inline]
 

Member Data Documentation

int ProtoMol::Angle::atom1
 

The first atom in this angle (one end).

int ProtoMol::Angle::atom2
 

The second atom in this angle (the vertex).

int ProtoMol::Angle::atom3
 

The third atom in this angle (the other end).

Real ProtoMol::Angle::Delta_ubK
 

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

Real ProtoMol::Angle::Delta_ubR0
 

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

Real ProtoMol::Angle::DeltaK
 

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

Real ProtoMol::Angle::DeltaTheta0
 

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

Real ProtoMol::Angle::forceConstant
 

The force constant ($k_$ value) for this angle.

int ProtoMol::Angle::iSGmodifierIndex
 

the index # of this angle type in the ModifierISG angle structure.

Real ProtoMol::Angle::restAngle
 

The rest angle ($$ value) for this angle.

Real ProtoMol::Angle::ureyBradleyConstant
 

The Urey-Bradley constant ($k_{ub}$ value) for this angle.

Real ProtoMol::Angle::ureyBradleyRestLength
 

The Urey-Bradley rest length ($r_{ub}$ value) for this angle.

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.