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

#include <Torsion.h>

List of all members.

Public Member Functions

 Torsion ()

Public Attributes

int atom1
int atom2
int atom3
int atom4
int multiplicity
std::vector< Real > forceConstant
std::vector< Real > phaseShift
std::vector< int > periodicity
int iSGmodifierIndex
std::vector< Real > DeltaK
std::vector< Real > DeltaPhase

Detailed Description

This class contains the information for one dihedral or improper. Interactions with multiple force terms should be written multiple times, one for each term.

Constructor & Destructor Documentation

ProtoMol::Torsion::Torsion (   )  [inline]
 

Member Data Documentation

int ProtoMol::Torsion::atom1
 

The first atom in this interaction.

int ProtoMol::Torsion::atom2
 

The second atom in this interaction.

int ProtoMol::Torsion::atom3
 

The third atom in this interaction.

int ProtoMol::Torsion::atom4
 

The fourth atom in this interaction.

std::vector< Real > ProtoMol::Torsion::DeltaK
 

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

std::vector< Real > ProtoMol::Torsion::DeltaPhase
 

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

std::vector< Real > ProtoMol::Torsion::forceConstant
 

The force constant ($k$ value) for this interaction.

int ProtoMol::Torsion::iSGmodifierIndex
 

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

int ProtoMol::Torsion::multiplicity
 

The number of terms describing the potential energy of this torsion.

std::vector< int > ProtoMol::Torsion::periodicity
 

The periodicity ($n$ value) for this interaction.

std::vector< Real > ProtoMol::Torsion::phaseShift
 

The phase shift ($$ value) for this interaction, in radians.

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.