Package ffx.numerics.estimator

Class MBARHarmonicOscillatorsTest

java.lang.Object
ffx.utilities.FFXTest
ffx.numerics.estimator.MBARHarmonicOscillatorsTest
public class MBARHarmonicOscillatorsTest extends ffx.utilities.FFXTest

  • Field Summary

    Fields inherited from class ffx.utilities.FFXTest

    ffxCI, ffxOpenMM, logger

  • Constructor Summary

    Constructors
    Constructor
    Description
    MBARHarmonicOscillatorsTest()
     

  • Method Summary

    Modifier and Type
    Method
    Description
    void
    testMBAROscillators()
    Test the MBAR estimator numerics with harmonic oscillators.

    Methods inherited from class ffx.utilities.FFXTest

    afterClass, afterTest, beforeClass, beforeTest, registerTemporaryDirectory

    Methods inherited from class java.lang.Object

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

  • Constructor Details

    • MBARHarmonicOscillatorsTest

      public MBARHarmonicOscillatorsTest()

  • Method Details

    • testMBAROscillators

      public void testMBAROscillators()
      Test the MBAR estimator numerics with harmonic oscillators. This test uses SCI invalid input: '&' NR, so it isn't exactly deterministic. The error is set to 1.0E-1, so the first decimal is fine for this. Pymbar does the same thing.