Package ffx.algorithms.groovy

Class ThermodynamicsTest

java.lang.Object

ffx.utilities.FFXTest

ffx.algorithms.misc.AlgorithmsTest

ffx.algorithms.groovy.ThermodynamicsTest

public class ThermodynamicsTest
extends 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()