Package ffx.algorithms.mc
Class MCLoop
java.lang.Object
ffx.algorithms.mc.MCLoop
- All Implemented Interfaces:
MonteCarloListener
MCLoop class.
- Author:
- Armin Avdic
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Method Summary
Modifier and TypeMethodDescriptiondouble
Get the current MC acceptance rate.boolean
mcUpdate
(double temperature) After a successful step or interval of an algorithm, this method of the listener will be called.void
setIterations
(int iterations) Setter for the fielditerations
.
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Method Details
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getAcceptanceRate
public double getAcceptanceRate()Get the current MC acceptance rate.- Returns:
- the acceptance rate.
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mcUpdate
public boolean mcUpdate(double temperature) After a successful step or interval of an algorithm, this method of the listener will be called.Temperature argument is necessary since Potentials package cannot import Thermostat/MD.
The primary driver. Called by the MD engine at each dynamics step.
- Specified by:
mcUpdate
in interfaceMonteCarloListener
- Parameters:
temperature
- The Metropolis Monte Carlo temperature.- Returns:
- A return of
true
indicates the algorithm continues.
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setIterations
public void setIterations(int iterations) Setter for the fielditerations
.- Parameters:
iterations
- The number of KIC iterations per MC move.
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