Package ffx.potential.openmm

Class CustomMTSIntegrator

java.lang.Object

ffx.openmm.Integrator

ffx.openmm.CustomIntegrator

ffx.potential.openmm.CustomMTSIntegrator

public class CustomMTSIntegrator
extends CustomIntegrator

OpenMM Custom MTS Integrator.

Field Summary

Fields inherited from class ffx.openmm.Integrator

pointer

Constructor Summary

Constructors

Constructor	Description
CustomMTSIntegrator(double dt, double constraintTolerance, boolean hasAmoebaCavitationForce)

Method Summary

Modifier and Type	Method	Description
void	createMTSSubStep(int parentSubsteps, int[] forceGroups, int[] subSteps)	Create substeps for the MTS CustomIntegrator.

Methods inherited from class ffx.openmm.CustomIntegrator

addComputeGlobal, addComputePerDof, addComputeSum, addConstrainPositions, addConstrainVelocities, addGlobalVariable, addPerDofVariable, addTabulatedFunction, addUpdateContextState, beginIfBlock, beginWhileBlock, destroy, endBlock, getComputationStep, getComputationStep, getGlobalVariable, getGlobalVariableByName, getGlobalVariableName, getKineticEnergyExpression, getNumComputations, getNumGlobalVariables, getNumPerDofVariables, getNumTabulatedFunctions, getPerDofVariable, getPerDofVariableByName, getPerDofVariableName, getRandomNumberSeed, getTabulatedFunction, getTabulatedFunctionName, setGlobalVariable, setGlobalVariableByName, setKineticEnergyExpression, setPerDofVariable, setPerDofVariableByName, setRandomNumberSeed, step

Methods inherited from class ffx.openmm.Integrator

getConstraintTolerance, getIntegrationForceGroups, getPointer, getStepSize, setConstraintTolerance, setIntegrationForceGroups, setPointer, setStepSize

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

CustomMTSIntegrator

public CustomMTSIntegrator(double dt,
 double constraintTolerance,
 boolean hasAmoebaCavitationForce)

Method Details

createMTSSubStep

public void createMTSSubStep(int parentSubsteps,
 int[] forceGroups,
 int[] subSteps)

Create substeps for the MTS CustomIntegrator.

Parameters:

parentSubsteps - The number of substeps for the previous force group.

forceGroups - The force groups to be evaluated.

subSteps - The number of substeps for each force group.