Package ffx.algorithms.groovy

Class ThermodynamicsTest

java.lang.Object
ffx.utilities.FFXTest
ffx.algorithms.misc.AlgorithmsTest
ffx.algorithms.groovy.ThermodynamicsTest
public class ThermodynamicsTest extends ffx.algorithms.misc.AlgorithmsTest
Tests the functionality of the OST algorithm in Force Field X, both by running a very simple and quick OST run, and setting up a number of systems, comparing output energies and gradients from the starting algorithmConfig.
Since:
1.0
Author:
Michael J. Schnieders, Jacob M. Litman

  • 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
    ThermodynamicsTest(String info, String[] filenames, ffx.algorithms.groovy.ThermodynamicsTest.ThermoTestMode mode, boolean ciOnly, double freeEnergy, double feTol, int[] gradAtomIndices, double[] pe, double[] dudl, double[] d2udl2, double[][][] dudx, double[][][] d2udxdl, String[] options, String[] properties, String[] flags)
     

  • Method Summary

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

    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

    • ThermodynamicsTest

      public ThermodynamicsTest(String info, String[] filenames, ffx.algorithms.groovy.ThermodynamicsTest.ThermoTestMode mode, boolean ciOnly, double freeEnergy, double feTol, int[] gradAtomIndices, double[] pe, double[] dudl, double[] d2udl2, double[][][] dudx, double[][][] d2udxdl, String[] options, String[] properties, String[] flags) throws IOException
      Throws:
      IOException

  • Method Details

    • data

      public static Collection<Object[]> data()

    • testThermodynamics

      public void testThermodynamics()