Package ffx.openmm

Class CustomCompoundBondForce

java.lang.Object
ffx.openmm.Force
ffx.openmm.CustomCompoundBondForce
Direct Known Subclasses:
AngleTorsionForce, InPlaneAngleForce, OutOfPlaneBendForce, PiOrbitalTorsionForce, StretchBendForce, StretchTorsionForce

public class CustomCompoundBondForce extends Force
Custom Compound Bond Force.
  • Constructor Details

    • CustomCompoundBondForce

      public CustomCompoundBondForce(int i, String energy)
  • Method Details

    • addPerBondParameter

      public void addPerBondParameter(String name)
      Add a per-bond parameter to the OpenMM System.
      Parameters:
      name - The name of the parameter.
    • addGlobalParameter

      public void addGlobalParameter(String name, double value)
      Add a global parameter.
      Parameters:
      name - The parameter name.
      value - The parameter value.
    • addBond

      public void addBond(IntArray particles, DoubleArray parameters)
      Add a Custom Compound Bond to the OpenMM System.
      Parameters:
      particles - The indices of the particles.
      parameters - The bond parameters.
    • setBondParameters

      public void setBondParameters(int index, IntArray particles, DoubleArray parameters)
      Set the parameters for a Custom Compound Bond.
      Parameters:
      index - The index of the bond.
      particles - The indices of the particles.
      parameters - The bond parameters.
    • updateParametersInContext

      public void updateParametersInContext(Context context)
      Update the parameters in the OpenMM Context.
      Parameters:
      context - The OpenMM Context.
    • destroy

      public void destroy()
      Clean up.