Package ffx.potential.groovy

Class ImportCIFTest

java.lang.Object

ffx.utilities.FFXTest

ffx.potential.utils.PotentialTest

ffx.potential.groovy.ImportCIFTest

public class ImportCIFTest
extends PotentialTest

Tests ImportCIF command to determine that files are being translated correctly.

Author:

Aaron J. Nessler

Field Summary

Fields inherited from class ffx.potential.utils.PotentialTest

binding, potentialScript

Fields inherited from class ffx.utilities.FFXTest

ffxCI, ffxOpenMM, logger

Constructor Summary

Constructors

Constructor	Description
ImportCIFTest()

Method Summary

Modifier and Type	Method	Description
void	testImportCIF()	Test a basic CIF to XYZ conversion.
void	testImportCIFarc()	Test ImportCIF on concatenated CIF files (produces multiple ARC files).
void	testImportCIFdisulfide()	Test ImportCIF across a molecular disulfide bond.
void	testImportCIFHelp()	Print out help message.
void	testImportCIFMultipleMolecules()	Test ImportCIF when several molecules are included in asymmetric unit.
void	testImportCIFNoHydrogen()	Test ImportCIF when the CIF file is missing hydrogen atoms.
void	testImportCIFpdb()	Test ImportCIF conversion to PDB.
void	testImportCIFWriteAsCIF()	Test writing out a CIF file (XYZ to CIF).
void	testImportCIFzPrimeChallenge()	Test ImportCIF when similar (but different) molecules are in asymmetric unit.

Methods inherited from class ffx.potential.utils.PotentialTest

afterTest, beforeTest, getResourceFile, getResourcePath

Methods inherited from class ffx.utilities.FFXTest

afterClass, beforeClass, registerTemporaryDirectory

Methods inherited from class java.lang.Object

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

Constructor Details

ImportCIFTest

public ImportCIFTest()

Method Details

testImportCIF

public void testImportCIF()

Test a basic CIF to XYZ conversion.

testImportCIFWriteAsCIF

public void testImportCIFWriteAsCIF()

Test writing out a CIF file (XYZ to CIF).

testImportCIFNoHydrogen

public void testImportCIFNoHydrogen()

Test ImportCIF when the CIF file is missing hydrogen atoms.

testImportCIFMultipleMolecules

public void testImportCIFMultipleMolecules()

Test ImportCIF when several molecules are included in asymmetric unit.

testImportCIFzPrimeChallenge

public void testImportCIFzPrimeChallenge()

Test ImportCIF when similar (but different) molecules are in asymmetric unit.

testImportCIFarc

public void testImportCIFarc()

Test ImportCIF on concatenated CIF files (produces multiple ARC files).

testImportCIFdisulfide

public void testImportCIFdisulfide()

Test ImportCIF across a molecular disulfide bond.

testImportCIFpdb

public void testImportCIFpdb()

Test ImportCIF conversion to PDB.

testImportCIFHelp

public void testImportCIFHelp()

Print out help message.