ProtoMol - an object-oriented component based framework for Molecular Dynamics simulations.
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ProtoMol::iSGPAR::Dihedral Struct Reference

#include <iSGPAR.h>

List of all members.

Public Member Functions

 Dihedral ()
 Dihedral (int a)

Public Attributes

int number
std::string atom1
std::string atom2
std::string atom3
std::string atom4
std::vector< int > multiplicity
std::vector< std::vector<
Real > > 		forceConstant
std::vector< std::vector<
int > > 		periodicity
std::vector< std::vector<
Real > > 		phaseShift

Friends

Report::MyStreamer & operator<< (Report::MyStreamer &OS, const Dihedral &p)

Detailed Description

This structure holds data for a dihedral, consisting of the number, the four atoms involved, the multiplicity (default = 1), and the force constants, the periodicities, and the phase shifts

Constructor & Destructor Documentation

ProtoMol::iSGPAR::Dihedral::Dihedral (   )  [inline]
 

ProtoMol::iSGPAR::Dihedral::Dihedral (  int  a  )  [inline]
 

Constructor for iSGMD simulations that creates memory for all identities.

Friends And Related Function Documentation

Report::MyStreamer& operator<< (  Report::MyStreamer &  OS,
const Dihedral &  p
)  [friend]
 

Member Data Documentation

std::string ProtoMol::iSGPAR::Dihedral::atom1
 

atom 1 number

std::string ProtoMol::iSGPAR::Dihedral::atom2
 

atom 2 number

std::string ProtoMol::iSGPAR::Dihedral::atom3
 

atom 3 number

std::string ProtoMol::iSGPAR::Dihedral::atom4
 

atom 4 number

std::vector< std::vector<Real> > ProtoMol::iSGPAR::Dihedral::forceConstant
 

force constant

std::vector<int> ProtoMol::iSGPAR::Dihedral::multiplicity
 

multiplicity

int ProtoMol::iSGPAR::Dihedral::number
 

dihedral number

std::vector< std::vector<int> > ProtoMol::iSGPAR::Dihedral::periodicity
 

periodicity

std::vector< std::vector<Real> > ProtoMol::iSGPAR::Dihedral::phaseShift
 

phase shift

The documentation for this struct 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.