Package ffx.algorithms.groovy

Class ManyBodyTest

java.lang.Object

ffx.utilities.FFXTest

ffx.algorithms.misc.AlgorithmsTest

ffx.algorithms.groovy.ManyBodyTest

public class ManyBodyTest
extends AlgorithmsTest

Tests many body optimization and the many body groovy script under global, box and monte carlo parameter conditions.

Author:

Mallory R. Tollefson

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
ManyBodyTest()

Method Summary

Modifier and Type	Method	Description
void	testManyBodyBoxOptimization()	Tests ManyBody.groovy and RotamerOptimization.java by running a box optimization simulation on a small pdb file.
void	testManyBodyBoxRestart()	Tests the restart file functionality for box optimization.
void	testManyBodyGlobal()
void	testManyBodyHelp()
void	testManyBodyMonteCarlo()	Tests ManyBody.groovy and RotamerOptimization.java by running a monte carlo optimization simulation on a small pdb file.
void	testManyBodyRestart()	Tests the restart file functionality.
void	testManyBodyTitration()

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

ManyBodyTest

public ManyBodyTest()

Method Details

testManyBodyBoxOptimization

public void testManyBodyBoxOptimization()

Tests ManyBody.groovy and RotamerOptimization.java by running a box optimization simulation on a small pdb file.

testManyBodyBoxRestart

public void testManyBodyBoxRestart()

Tests the restart file functionality for box optimization. The test applies a 1.5 angstrom 2-body and 3-body cutoff but the restart file was generated using 2-body and 3-body cutoffs of 2 angstroms.

testManyBodyGlobal

public void testManyBodyGlobal()

testManyBodyHelp

public void testManyBodyHelp()

testManyBodyMonteCarlo

public void testManyBodyMonteCarlo()

Tests ManyBody.groovy and RotamerOptimization.java by running a monte carlo optimization simulation on a small pdb file. Elimination criteria are not used during this test. A Monte Carlo search is done on the permutations.

testManyBodyRestart

public void testManyBodyRestart()

Tests the restart file functionality. The test applies a 1.5 angstrom 2-body and 3-body cutoff but the restart file was generated using 2-body and 3-body cutoffs of 2 angstroms.

testManyBodyTitration

public void testManyBodyTitration()