Package ffx.potential.openmm

Class CustomMTSLangevinIntegrator

java.lang.Object

ffx.openmm.Integrator

ffx.openmm.CustomIntegrator

ffx.potential.openmm.CustomMTSLangevinIntegrator

public class CustomMTSLangevinIntegrator
extends CustomIntegrator

OpenMM Custom MTS Langevin Integrator.

Field Summary

Fields inherited from class ffx.openmm.Integrator

pointer

Constructor Summary

Constructors

Constructor	Description
CustomMTSLangevinIntegrator(double dt, double temperature, double frictionCoeff, boolean hasAmoebaCavitationForce)	Constructor.

Method Summary

Modifier and Type	Method	Description
void	createMTSLangevinSubStep(int parentSubsteps, int[] forceGroups, int[] subSteps, StringBuilder sb)	Create substeps for the MTS Langevin 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

CustomMTSLangevinIntegrator

public CustomMTSLangevinIntegrator(double dt,
 double temperature,
 double frictionCoeff,
 boolean hasAmoebaCavitationForce)

Constructor.

Parameters:

dt - The time step.

temperature - The temperature.

frictionCoeff - The friction coefficient.

hasAmoebaCavitationForce - Whether the system has an Amoeba cavitation force.

Method Details

createMTSLangevinSubStep

public void createMTSLangevinSubStep(int parentSubsteps,
 int[] forceGroups,
 int[] subSteps,
 StringBuilder sb)

Create substeps for the MTS Langevin 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.