Package ffx.openmm

Class CustomBondForce

java.lang.Object
ffx.openmm.Force
ffx.openmm.CustomBondForce
Direct Known Subclasses:
BondForce, RestrainBondsForce

public class CustomBondForce extends Force
Custom Bond Force.
  • Constructor Details Link icon

    • CustomBondForce Link icon

      public CustomBondForce(String energy)
      Custom Bond Force Constructor.
      Parameters:
      energy - The definition of the Energy.
  • Method Details Link icon

    • addBond Link icon

      public void addBond(int i1, int i2, DoubleArray parameters)
      Add a bond to the OpenMM System.
      Parameters:
      i1 - The index of the first atom.
      i2 - The index of the second atom.
      parameters - The bond parameters.
    • addPerBondParameter Link icon

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

      public void addGlobalParameter(String name, double value)
      Add a global parameter to the CustomBondForce.
      Parameters:
      name - The name of the parameter.
      value - The value of the parameter.
    • setBondParameters Link icon

      public void setBondParameters(int index, int i1, int i2, DoubleArray parameters)
      Set the parameters for one bond in the OpenMM System.
      Parameters:
      index - The index of the bond.
      i1 - The index of the first atom.
      i2 - The index of the second atom.
      parameters - The bond parameters.
    • updateParametersInContext Link icon

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

      public void destroy()
      Destroy the OpenMM CustomBondForce.