Package ffx.numerics.estimator

Class MBARHarmonicOscillatorsTest

java.lang.Object

ffx.utilities.FFXTest

ffx.numerics.estimator.MBARHarmonicOscillatorsTest

public class MBARHarmonicOscillatorsTest
extends 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.