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

#include <PAR.h>

List of all members.

Public Member Functions

 Dihedral ()
 Dihedral (int a, std::string b, std::string c, std::string d, std::string e, Real f, int g, Real h)
 Dihedral (int a, std::string b, std::string c, std::string d, std::string e, int f, std::vector< Real > g, std::vector< int > h, std::vector< Real > i)

Public Attributes

int number
std::string atom1
std::string atom2
std::string atom3
std::string atom4
int multiplicity
std::vector< Real > forceConstant
std::vector< int > periodicity
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 constant, the periodicity, and the phase shift

Constructor & Destructor Documentation

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

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

ProtoMol::PAR::Dihedral::Dihedral (  int  a,
std::string  b,
std::string  c,
std::string  d,
std::string  e,
int  f,
std::vector< Real >  g,
std::vector< int >  h,
std::vector< Real >  i
)  [inline]
 

Friends And Related Function Documentation

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

Member Data Documentation

std::string ProtoMol::PAR::Dihedral::atom1
 

atom 1 number

std::string ProtoMol::PAR::Dihedral::atom2
 

atom 2 number

std::string ProtoMol::PAR::Dihedral::atom3
 

atom 3 number

std::string ProtoMol::PAR::Dihedral::atom4
 

atom 4 number

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

force constant

int ProtoMol::PAR::Dihedral::multiplicity
 

multiplicity

int ProtoMol::PAR::Dihedral::number
 

dihedral number

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

periodicity

std::vector< Real > ProtoMol::PAR::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.