Package ffx.potential.groovy

Class ImportCIFTest

java.lang.Object
ffx.utilities.FFXTest
ffx.potential.utils.PotentialTest
ffx.potential.groovy.ImportCIFTest
public class ImportCIFTest extends ffx.potential.utils.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.