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

#include <ModifierISG.h>

Inheritance diagram for ProtoMol::ModifierISG:

ProtoMol::Modifier List of all members.

Public Member Functions

 ModifierISG (iSGIntegrator *integrator, const PSF &psf, const iSGPAR &par)
virtual bool isInternal () const
void checkForStageCompletion ()
void setForcesAfterTransformation (GenericTopology *topo)
void pickNewMolecule (GenericTopology *topo, ScalarStructure *myEnergies)
virtual void readXSCs (const std::string myFile, GenericTopology *topo)
void indexBonds (GenericTopology *topo, const TRANS &trans)

Public Attributes

std::vector< iSGPAR::Bond > bonds
std::vector< iSGPAR::Angle > angles
std::vector< iSGPAR::Dihedral > dihedrals
std::vector< iSGPAR::Improper > impropers
std::vector< iSGPAR::AtomType > atomTypes
std::vector< TransformMap > transformMaps

Private Member Functions

virtual void doExecute ()
virtual void doInitialize ()
virtual std::string doPrint () const

Private Attributes

iSGIntegrator * myTheIntegrator

Detailed Description

Modifies the Topology by ISG

Constructor & Destructor Documentation

ProtoMol::ModifierISG::ModifierISG (  iSGIntegrator *  integrator,
const PSF &  psf,
const iSGPAR &  par
) 
 

Member Function Documentation

void ProtoMol::ModifierISG::checkForStageCompletion (   ) 
 

void ProtoMol::ModifierISG::doExecute (   )  [private, virtual]
 

The method, which does the actual modification.

Implements ProtoMol::Modifier.

void ProtoMol::ModifierISG::doInitialize (   )  [private, virtual]
 

Implemenation of initialize.

Reimplemented from ProtoMol::Modifier.

virtual std::string ProtoMol::ModifierISG::doPrint (   )  const [inline, private, virtual]
 

Implemenation print/debug.

Implements ProtoMol::Modifier.

void ProtoMol::ModifierISG::indexBonds (  GenericTopology *  topo,
const TRANS &  trans
) 
 

virtual bool ProtoMol::ModifierISG::isInternal (   )  const [inline, virtual]
 

If the modifier is internal (added by an integrator) or external (added by the user)

Implements ProtoMol::Modifier.

void ProtoMol::ModifierISG::pickNewMolecule (  GenericTopology *  topo,
ScalarStructure *  myEnergies
) 
 

void ProtoMol::ModifierISG::readXSCs (  const std::string  myFile,
GenericTopology *  topo
)  [virtual]
 

void ProtoMol::ModifierISG::setForcesAfterTransformation (  GenericTopology *  topo  ) 
 

Member Data Documentation

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

std::vector<iSGPAR::AtomType> ProtoMol::ModifierISG::atomTypes
 

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

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

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

iSGIntegrator* ProtoMol::ModifierISG::myTheIntegrator [private]
 

std::vector<TransformMap> ProtoMol::ModifierISG::transformMaps
 

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.