Package ffx.algorithms.optimize

Class RotamerOptimizationTest

java.lang.Object

ffx.utilities.FFXTest

ffx.algorithms.misc.AlgorithmsTest

ffx.algorithms.optimize.RotamerOptimizationTest

public class RotamerOptimizationTest
extends AlgorithmsTest

Test the Goldstein elimination criteria for both self and pair eliminations.

Author:

Mallory R. Tollefson, Claire E. OConnell

Field Summary

Fields inherited from class ffx.algorithms.misc.AlgorithmsTest

algorithmsScript, binding

Fields inherited from class ffx.utilities.FFXTest

ffxCI, ffxOpenMM, logger

Constructor Summary

Constructors

Constructor

Description

RotamerOptimizationTest(String info, String filename, String restartName, int startResID, int endResID, int pruningLevel, boolean useGoldstein, boolean useThreeBody, boolean useOriginalRotamers, boolean doOverallOpt, double expectedEnergy, boolean doSelfOpt, double expectedSelfEnergy, boolean doPairOpt, int pairResidue, double expectedPairEnergy, boolean doTripleOpt, int tripleResidue1, int tripleResidue2, double expectedTripleEnergy, double tolerance)

Method Summary

Modifier and Type	Method	Description
static Collection<Object[]>	data()
void	testPairEnergyElimination()
void	testSelfEnergyElimination()

Methods inherited from class ffx.algorithms.misc.AlgorithmsTest

afterTest, beforeClass, beforeTest, getResourceFile, getResourcePath

Methods inherited from class ffx.utilities.FFXTest

afterClass, registerTemporaryDirectory

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

RotamerOptimizationTest

public RotamerOptimizationTest(String info,
 String filename,
 String restartName,
 int startResID,
 int endResID,
 int pruningLevel,
 boolean useGoldstein,
 boolean useThreeBody,
 boolean useOriginalRotamers,
 boolean doOverallOpt,
 double expectedEnergy,
 boolean doSelfOpt,
 double expectedSelfEnergy,
 boolean doPairOpt,
 int pairResidue,
 double expectedPairEnergy,
 boolean doTripleOpt,
 int tripleResidue1,
 int tripleResidue2,
 double expectedTripleEnergy,
 double tolerance)

Method Details

data

public static Collection<Object[]> data()

testPairEnergyElimination

public void testPairEnergyElimination()

testSelfEnergyElimination

public void testSelfEnergyElimination()