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

#include <BankLennardJonesParameterTable.h>

List of all members.

Public Member Functions

 BankLennardJonesParameterTable ()
void createTables (unsigned int numComp, unsigned int tableSize)
const LennardJonesParameters & operator() (int i, int j, int type1, int type2) const
void set (int i, int j, int type1, int type2, const LennardJonesParameters &paramsij)

Private Attributes

std::vector< LennardJonesParameterTable > lennardJonesBank
unsigned int numTables
unsigned int numComps

Detailed Description

Keeps a bank of different LennardJonesParameterTable's, iSG

Constructor & Destructor Documentation

ProtoMol::BankLennardJonesParameterTable::BankLennardJonesParameterTable (   )  [inline]
 

Member Function Documentation

void ProtoMol::BankLennardJonesParameterTable::createTables (  unsigned int  numComp,
unsigned int  tableSize
)  [inline]
 

function which creates the correct # of parameter tables

const LennardJonesParameters& ProtoMol::BankLennardJonesParameterTable::operator() (  int  i,
int  j,
int  type1,
int  type2
)  const [inline]
 

determine the proper index # into to the bank

void ProtoMol::BankLennardJonesParameterTable::set (  int  i,
int  j,
int  type1,
int  type2,
const LennardJonesParameters &  paramsij
)  [inline]
 

function that stores a set of LJ parameters for one pair of atoms

Member Data Documentation

std::vector<LennardJonesParameterTable> ProtoMol::BankLennardJonesParameterTable::lennardJonesBank [private]
 

The bank of necessary LJ parameter tables.

unsigned int ProtoMol::BankLennardJonesParameterTable::numComps [private]
 

unsigned int ProtoMol::BankLennardJonesParameterTable::numTables [private]
 

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.