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

#include <UmbrellaIntegrator.h>

Inheritance diagram for ProtoMol::UmbrellaIntegrator:

ProtoMol::MTSIntegrator ProtoMol::StandardIntegrator ProtoMol::Integrator ProtoMol::Makeable List of all members.

Public Member Functions

 UmbrellaIntegrator ()
 UmbrellaIntegrator (int cycles, ForceGroup *overloadedForces, StandardIntegrator *nextIntegrator)
virtual ~UmbrellaIntegrator ()
virtual std::string getIdNoAlias () const
virtual unsigned int getParameterSize () const
virtual void getParameters (std::vector< Parameter > &parameters) const
virtual void initialize (GenericTopology *topo, Vector3DBlock *positions, Vector3DBlock *velocities, ScalarStructure *energies)
virtual void run (int numTimesteps)
void incrCoord ()

Static Public Attributes

const std::string keyword

Private Member Functions

virtual MTSIntegrator * doMake (std::string &errMsg, const std::vector< Value > &values, ForceGroup *fg, StandardIntegrator *nextIntegrator) const

Private Attributes

Force * hdf
Real curAngle

Static Private Attributes

const int myNumParameters

Constructor & Destructor Documentation

ProtoMol::UmbrellaIntegrator::UmbrellaIntegrator (   ) 
 

ProtoMol::UmbrellaIntegrator::UmbrellaIntegrator (  int  cycles,
ForceGroup *  overloadedForces,
StandardIntegrator *  nextIntegrator
) 
 

ProtoMol::UmbrellaIntegrator::~UmbrellaIntegrator (   )  [virtual]
 

Member Function Documentation

virtual MTSIntegrator* ProtoMol::UmbrellaIntegrator::doMake (  std::string &  errMsg,
const std::vector< Value > &  values,
ForceGroup *  fg,
StandardIntegrator *  nextIntegrator
)  const [private, virtual]
 

Implements ProtoMol::MTSIntegrator.

virtual std::string ProtoMol::UmbrellaIntegrator::getIdNoAlias (   )  const [inline, virtual]
 

Implements ProtoMol::Makeable.

void ProtoMol::UmbrellaIntegrator::getParameters (  std::vector< Parameter > &  parameters  )  const [virtual]
 

retrieve all parameters

Reimplemented from ProtoMol::MTSIntegrator.

virtual unsigned int ProtoMol::UmbrellaIntegrator::getParameterSize (   )  const [inline, virtual]
 

number of parameters

Reimplemented from ProtoMol::MTSIntegrator.

void ProtoMol::UmbrellaIntegrator::incrCoord (   ) 
 

increments the coordinate over which the umbrella potential is applied

void ProtoMol::UmbrellaIntegrator::initialize (  GenericTopology *  topo,
Vector3DBlock *  positions,
Vector3DBlock *  velocities,
ScalarStructure *  energies
)  [virtual]
 

Set the integrator up. This method can be called at any time, and should perform any starting force evaluations the integrator needs in order to run correctly. The simulation data should be kept in the given structures.

Reimplemented from ProtoMol::MTSIntegrator.

void ProtoMol::UmbrellaIntegrator::run (  int  numTimesteps  )  [virtual]
 

Run the integrator for the certain number of timesteps. It can be assumed that the topology and forces have not changed since the last time the integrator was initialized.

Reimplemented from ProtoMol::StandardIntegrator.

Member Data Documentation

Real ProtoMol::UmbrellaIntegrator::curAngle [private]
 

Force* ProtoMol::UmbrellaIntegrator::hdf [private]
 

const string ProtoMol::UmbrellaIntegrator::keyword [static]
 

const int ProtoMol::UmbrellaIntegrator::myNumParameters [static, private]
 

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.