Class PartitionFunctionDiscreteUppperBound
java.lang.Object
edu.duke.cs.osprey.kstar.pfunc.ParallelConfPartitionFunction
edu.duke.cs.osprey.multistatekstar.PartitionFunctionMinimized
edu.duke.cs.osprey.multistatekstar.PartitionFunctionDiscrete
edu.duke.cs.osprey.multistatekstar.PartitionFunctionDiscreteUppperBound
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PartitionFunction
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Nested Class Summary
Nested classes/interfaces inherited from interface edu.duke.cs.osprey.kstar.pfunc.PartitionFunction
PartitionFunction.ConfListener, PartitionFunction.Result, PartitionFunction.Status, PartitionFunction.Values, PartitionFunction.WithConfDB, PartitionFunction.WithExternalMemory -
Field Summary
Fields inherited from class edu.duke.cs.osprey.multistatekstar.PartitionFunctionMinimized
invmat, MAX_VALUE, maxNumTopConfs, MIN_VALUE, numActiveThreads, qstarScoreWeights, topConfsFields inherited from class edu.duke.cs.osprey.kstar.pfunc.ParallelConfPartitionFunction
boltzmann, confListener, confSearchFactory, ecalc, emat, energyConfs, isReportingProgress, numConfsEvaluated, numConfsToScore, pmat, qprimeUnevaluated, qprimeUnscored, scoreConfs, status, stopwatch, targetEpsilon, valuesFields inherited from interface edu.duke.cs.osprey.kstar.pfunc.PartitionFunction
decimalPrecision -
Constructor Summary
ConstructorsConstructorDescriptionPartitionFunctionDiscreteUppperBound(EnergyMatrix emat, PruningMatrix pmat, PruningMatrix invmat, ConfSearchFactory confSearchFactory, GMECConfEnergyCalculator.Async ecalc) -
Method Summary
Modifier and TypeMethodDescriptionvoidcompute(int maxNumConfs) voidcompute(BigDecimal targetScoreWeights) protected doubleMethods inherited from class edu.duke.cs.osprey.multistatekstar.PartitionFunctionDiscrete
init, updateQprimeMethods inherited from class edu.duke.cs.osprey.multistatekstar.PartitionFunctionMinimized
cleanup, saveConf, saveEConfs, setStatus, updateQprime, writeTopConfsMethods inherited from class edu.duke.cs.osprey.kstar.pfunc.ParallelConfPartitionFunction
calcWeightSumUpperBound, compute, getNumConfsEvaluated, getParallelism, getStatus, getValues, setConfListener, setReportProgressMethods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, waitMethods inherited from interface edu.duke.cs.osprey.kstar.pfunc.PartitionFunction
compute, makeResult, putTaskContexts, setInstanceId, setStabilityThreshold
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Constructor Details
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PartitionFunctionDiscreteUppperBound
public PartitionFunctionDiscreteUppperBound(EnergyMatrix emat, PruningMatrix pmat, PruningMatrix invmat, ConfSearchFactory confSearchFactory, GMECConfEnergyCalculator.Async ecalc)
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Method Details
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compute
public void compute(int maxNumConfs) - Specified by:
computein interfacePartitionFunction- Overrides:
computein classPartitionFunctionDiscrete
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compute
- Overrides:
computein classPartitionFunctionDiscrete
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getEffectiveEpsilon
protected double getEffectiveEpsilon()- Overrides:
getEffectiveEpsilonin classPartitionFunctionDiscrete
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