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

#include <PAR.h>

List of all members.

Public Member Functions

 Improper ()
 Improper (int a, std::string b, std::string c, std::string d, std::string e, Real f, int g, Real h)

Public Attributes

int number
std::string atom1
std::string atom2
std::string atom3
std::string atom4
Real forceConstant
int periodicity
Real phaseShift

Friends

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

Detailed Description

This structure holds data for an improper. The data held is the same as that for a dihedral - the number, four atoms involved, the force constant, the periodicity, and the phase shift

Constructor & Destructor Documentation

ProtoMol::PAR::Improper::Improper (   )  [inline]
 

ProtoMol::PAR::Improper::Improper (  int  a,
std::string  b,
std::string  c,
std::string  d,
std::string  e,
Real  f,
int  g,
Real  h
)  [inline]
 

Friends And Related Function Documentation

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

Member Data Documentation

std::string ProtoMol::PAR::Improper::atom1
 

atom 1 number

std::string ProtoMol::PAR::Improper::atom2
 

atom 2 number

std::string ProtoMol::PAR::Improper::atom3
 

atom 3 number

std::string ProtoMol::PAR::Improper::atom4
 

atom 4 number

Real ProtoMol::PAR::Improper::forceConstant
 

force constant

int ProtoMol::PAR::Improper::number
 

improper number

int ProtoMol::PAR::Improper::periodicity
 

periodicity

Real ProtoMol::PAR::Improper::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.