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

#include <iSGPAR.h>

List of all members.

Public Member Functions

 Angle ()
 Angle (int a)

Public Attributes

int number
std::string atom1
std::string atom2
std::string atom3
std::vector< Real > forceConstant
std::vector< Real > angleval
bool ub_flag
std::vector< Real > k_ub
std::vector< 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 constants, the actual values of the angles, and the Urey-Bradley constants if they exist. The ub_flag will be 1 if they exist and 0 otherwise.

Constructor & Destructor Documentation

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

ProtoMol::iSGPAR::Angle::Angle (  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 Angle &  p
)  [friend]
 

Member Data Documentation

std::vector<Real> ProtoMol::iSGPAR::Angle::angleval
 

angle value

std::string ProtoMol::iSGPAR::Angle::atom1
 

atom 1 number

std::string ProtoMol::iSGPAR::Angle::atom2
 

atom 2 number

std::string ProtoMol::iSGPAR::Angle::atom3
 

atom 3 number

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

force constants

std::vector<Real> ProtoMol::iSGPAR::Angle::k_ub
 

Urey-Bradley force constant.

int ProtoMol::iSGPAR::Angle::number
 

angle number

std::vector<Real> ProtoMol::iSGPAR::Angle::r_ub
 

Urey-Bradley radius.

bool ProtoMol::iSGPAR::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.