Package ffx.openmm

Class CustomIntegrator

java.lang.Object
ffx.openmm.Integrator
ffx.openmm.CustomIntegrator
Direct Known Subclasses:
CustomMTSIntegrator, CustomMTSLangevinIntegrator
public class CustomIntegrator extends Integrator
Custom Integrator.

  • Constructor Details

    • CustomIntegrator

      public CustomIntegrator(double dt)
      Constructor.
      Parameters:
      dt - The time step.

  • Method Details

    • addComputePerDof

      public void addComputePerDof(String name, String expression)
      Add a per-DOF computation to this Integrator.
      Parameters:
      name - The name of the variable to create.
      expression - The expression to evaluate.

    • addConstrainPositions

      public void addConstrainPositions()
      Add a position constraint to this Integrator.

    • addConstrainVelocities

      public void addConstrainVelocities()
      Add a velocity constraint to this Integrator.

    • addGlobalVariable

      public void addGlobalVariable(String name, double initialValue)
      Add a global variable to this Integrator.
      Parameters:
      name - The name of the variable to create.
      initialValue - The initial value of the variable.

    • addPerDofVariable

      public void addPerDofVariable(String name, double initialValue)
      Add a per-DOF variable to this Integrator.
      Parameters:
      name - The name of the variable to create.
      initialValue - The initial value of the variable.

    • addUpdateContextState

      public void addUpdateContextState()
      Add an update context state to this Integrator.