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

#include <iSGPAR.h>

List of all members.

Public Types

typedef PAR::Nbfix Nbfix
typedef PAR::Hbond Hbond
enum  CharmmTypeEnum {
  UNDEFINED,
  CHARMM28,
  CHARMM19
}

Public Member Functions

void clear ()

Public Attributes

std::vector< Bond > bonds
std::vector< Angle > angles
std::vector< Dihedral > dihedrals
std::vector< Improper > impropers
std::vector< Nonbonded > nonbondeds
std::vector< Nbfix > nbfixs
std::vector< Hbond > hbonds

Detailed Description

Container class for Charmm19/28/XPLOR parameters This struct holds all possible force constants and parameters for each bond, angle, dihedral, etc...

NB:

Member Typedef Documentation

typedef PAR::Hbond ProtoMol::iSGPAR::Hbond
 

typedef PAR::Nbfix ProtoMol::iSGPAR::Nbfix
 

Member Enumeration Documentation

enum ProtoMol::iSGPAR::CharmmTypeEnum
 

Supported Charmm/XPLOR type.

Enumeration values:
UNDEFINED 
CHARMM28 
CHARMM19 

Member Function Documentation

void ProtoMol::iSGPAR::clear (   ) 
 

Member Data Documentation

std::vector<Angle> ProtoMol::iSGPAR::angles
 

std::vector<Bond> ProtoMol::iSGPAR::bonds
 

std::vector<Dihedral> ProtoMol::iSGPAR::dihedrals
 

std::vector<Hbond> ProtoMol::iSGPAR::hbonds
 

std::vector<Improper> ProtoMol::iSGPAR::impropers
 

std::vector<Nbfix> ProtoMol::iSGPAR::nbfixs
 

std::vector<Nonbonded> ProtoMol::iSGPAR::nonbondeds
 

The documentation for this class was generated from the following files: Last update: . GNU GENERAL PUBLIC LICENSE, copyrighted by the University of Notre Dame and the University of Bergen, Norway.