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

#include <PAR.h>

List of all members.

Public Member Functions

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

Public Attributes

int number
std::string atom1
std::string atom2
std::string atom3
Real forceConstant
Real angleval
bool ub_flag
Real k_ub
Real r_ub

Friends

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

Detailed Description

This structure holds data for an angle. There is the angle number, the three atoms involved, the force constant, the actual value of the angle, and the Urey-Bradley constants if they exist. The ub_flag will be 1 if they exist and 0 otherwise.

Constructor & Destructor Documentation

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

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

Friends And Related Function Documentation

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

Member Data Documentation

Real ProtoMol::PAR::Angle::angleval
 

angle value

std::string ProtoMol::PAR::Angle::atom1
 

atom 1 number

std::string ProtoMol::PAR::Angle::atom2
 

atom 2 number

std::string ProtoMol::PAR::Angle::atom3
 

atom 3 number

Real ProtoMol::PAR::Angle::forceConstant
 

force constant

Real ProtoMol::PAR::Angle::k_ub
 

Urey-Bradley force constant.

int ProtoMol::PAR::Angle::number
 

angle number

Real ProtoMol::PAR::Angle::r_ub
 

Urey-Bradley radius.

bool ProtoMol::PAR::Angle::ub_flag
 

Urey-Bradley flag - '1' if there are Urey-Bradley constants following If '0', ignore the next two data members

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.