Package ffx.potential.groovy

package ffx.potential.groovy

Classes

Class	Description
BiotypeTest	Test the Biotype script.
Cart2FracTest	Test the Cart2Frac script.
EnergyTest	Test the Energy script.
ExportQETest	Tests test.XYZtoQE command to test saving an XYZ file to QE format.
FFtoXMLTest	Test the FFtoXML script.
Frac2CartTest	Test the Cart2Frac script.
GKEnergyTest	Test the Energy script with Generalized Kirkwood parameters.
ImportCIFTest	Tests ImportCIF command to determine that files are being translated correctly.
LambdaGradientTest	Tests test.LambdaGradient command to determine that the end state potentials and derivatives are correct.
MoveIntoUnitCellTest	Test the Cart2Frac script.
OPLSAAEnergyTest	Test OPLS-AA energy and gradient.
ParentEnergyTest	Test the Energy script.
PhGradientTest	JUnit Tests for the PhGradient Script
PrepareSpaceGroupsTest	Test the Energy script.
SaveAsP1Test	Test the Energy script.
SaveAsPDBTest	Test the SaveAsPDB script.
SaveAsXYZTest	Test the SaveAsXYZ script.
SolvatorTest
TimerTest	Test the Energy script.
VolumeTest	JUnit Tests for the Volume Script