Package ffx.algorithms.mc
Class CoordShakeMove
java.lang.Object
ffx.algorithms.mc.CoordShakeMove
- All Implemented Interfaces:
MCMove
The CoordShakeMove class implements a simplistic atomic coordinate shake. At present, simply adds
a random number from a normal distribution to each Cartesian coordinate; in the future, will use
a move in polar coordinates.
- Since:
- 1.0
- Author:
- Michael J. Schnieders, Jacob M. Litman
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Constructor Summary
ConstructorDescriptionCoordShakeMove
(Atom[] atoms) Constructor for CoordShakeMove.CoordShakeMove
(MolecularAssembly assembly) Constructor for CoordShakeMove. -
Method Summary
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Constructor Details
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CoordShakeMove
Constructor for CoordShakeMove.- Parameters:
assembly
- aMolecularAssembly
object.
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CoordShakeMove
Constructor for CoordShakeMove.- Parameters:
atoms
- an array ofAtom
objects.
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Method Details
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move
public void move()Performs the move associated with this MCMove. -
revertMove
public void revertMove()Reverts the last applied move() call. Returns the same energy change as described above (with the same sign).- Specified by:
revertMove
in interfaceMCMove
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setAtoms
Setter for the fieldatoms
.- Parameters:
atoms
- an array ofAtom
objects.
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setSigma
public void setSigma(double sigma) Setter for the fieldsigma
.- Parameters:
sigma
- a double.
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toString
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