Package ffx.openmm
Class CentroidBondForce
java.lang.Object
ffx.openmm.Force
ffx.openmm.CentroidBondForce
- Direct Known Subclasses:
RestrainGroupsForce
Custom Centroid Bond Force.
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Field Summary
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Constructor Summary
ConstructorDescriptionCentroidBondForce
(int nGroups, String energy) OpenMM CustomCentroidBondForce constructor. -
Method Summary
Modifier and TypeMethodDescriptionvoid
addBond
(IntArray groups, DoubleArray parameters) Add a bond between two groups to the force.void
addGroup
(IntArray atoms, DoubleArray weight) Add a atoms of atoms to the force.void
addPerBondParameter
(String name) Add a per bond parametersvoid
destroy()
Destroy the OpenMM CustomCentroidBondForce.void
setUsesPeriodicBoundaryConditions
(int periodic) Set whether to use periodic boundary conditions.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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CentroidBondForce
OpenMM CustomCentroidBondForce constructor.- Parameters:
nGroups
- The number of particles in the bond.energy
- The energy expression.
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Method Details
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addPerBondParameter
Add a per bond parameters- Parameters:
name
- The parameter name.
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addGroup
Add a atoms of atoms to the force.- Parameters:
atoms
- The group of atoms.weight
- The weight of each atom.
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addBond
Add a bond between two groups to the force.- Parameters:
groups
- The two groups.parameters
- The parameters of each groups.
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setUsesPeriodicBoundaryConditions
public void setUsesPeriodicBoundaryConditions(int periodic) Set whether to use periodic boundary conditions.- Parameters:
periodic
- 1 if periodic boundary conditions should be used, 0 if not.
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destroy
public void destroy()Destroy the OpenMM CustomCentroidBondForce.
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