Package ffx.algorithms.optimize

Class RotamerOptimizationTest

java.lang.Object
ffx.utilities.FFXTest
ffx.algorithms.misc.AlgorithmsTest
ffx.algorithms.optimize.RotamerOptimizationTest
public class RotamerOptimizationTest extends ffx.algorithms.misc.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()