Package ffx.openmm
Class CustomCompoundBondForce
java.lang.Object
ffx.openmm.Force
ffx.openmm.CustomCompoundBondForce
- Direct Known Subclasses:
AngleTorsionForce
,InPlaneAngleForce
,OutOfPlaneBendForce
,PiOrbitalTorsionForce
,StretchBendForce
,StretchTorsionForce
Custom Compound Bond Force.
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Field Summary
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Constructor Summary
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Method Summary
Modifier and TypeMethodDescriptionvoid
addBond
(IntArray particles, DoubleArray parameters) Add a Custom Compound Bond to the OpenMM System.void
addGlobalParameter
(String name, double value) Add a global parameter.void
addPerBondParameter
(String name) Add a per-bond parameter to the OpenMM System.void
destroy()
Clean up.void
setBondParameters
(int index, IntArray particles, DoubleArray parameters) Set the parameters for a Custom Compound Bond.void
updateParametersInContext
(Context context) Update the parameters in the OpenMM Context.Methods inherited from class ffx.openmm.Force
getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName, usesPeriodicBoundaryConditions
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Constructor Details
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CustomCompoundBondForce
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Method Details
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addPerBondParameter
Add a per-bond parameter to the OpenMM System.- Parameters:
name
- The name of the parameter.
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addGlobalParameter
Add a global parameter.- Parameters:
name
- The parameter name.value
- The parameter value.
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addBond
Add a Custom Compound Bond to the OpenMM System.- Parameters:
particles
- The indices of the particles.parameters
- The bond parameters.
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setBondParameters
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.
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updateParametersInContext
Update the parameters in the OpenMM Context.- Parameters:
context
- The OpenMM Context.
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destroy
public void destroy()Clean up.
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