Package ffx.algorithms.groovy

Class SuperposeCrystalsTest

java.lang.Object
ffx.utilities.FFXTest
ffx.algorithms.misc.AlgorithmsTest
ffx.algorithms.groovy.SuperposeCrystalsTest
public class SuperposeCrystalsTest extends AlgorithmsTest
Tests SuperposeCrystals command to verify crystals are being aligned and compared.
Author:
Aaron J. Nessler

  • Constructor Details

    • SuperposeCrystalsTest

      public SuperposeCrystalsTest()

  • Method Details

    • testBaseSingleSuperposeCrystals

      public void testBaseSingleSuperposeCrystals()
      Tests the SuperposeCrystals script with default settings.

    • testBaseSingleAUSuperposeCrystals

      public void testBaseSingleAUSuperposeCrystals()
      Tests the SuperposeCrystals script with RMSD size of one.

    • testBaseSingleMTSuperposeCrystals

      public void testBaseSingleMTSuperposeCrystals()
      Tests the SuperposeCrystals script with small symmetric molecules (can be tricky to determine conformations).

    • testBaseSingleMTSuperposeCrystals2

      public void testBaseSingleMTSuperposeCrystals2()
      Tests the SuperposeCrystals script with small symmetric molecules (can be tricky to determine conformations).

    • testBaseAverageSuperposeCrystals

      public void testBaseAverageSuperposeCrystals()
      Tests the SuperposeCrystals script with default settings and average linkage.

    • testBaseAverageSuperposeCrystalsHydrogen

      public void testBaseAverageSuperposeCrystalsHydrogen()
      Tests the SuperposeCrystals script with hydrogens.

    • testBaseSingleSuperposeCrystalsHydrogen

      public void testBaseSingleSuperposeCrystalsHydrogen()
      Tests the SuperposeCrystals script with hydrogens.

    • testBaseAverageSuperposeCrystalsSohnckeGroup

      public void testBaseAverageSuperposeCrystalsSohnckeGroup()
      Tests the SuperposeCrystals script in Sohncke group.

    • testBaseSingleSuperposeCrystalsSohnckeGroup

      public void testBaseSingleSuperposeCrystalsSohnckeGroup()
      Tests the SuperposeCrystals script in Sohncke group.

    • testBaseAverageSuperposeCrystalsHandedness

      public void testBaseAverageSuperposeCrystalsHandedness()
      Tests the SuperposeCrystals script on tricky handedness case.

    • testBaseSingleSuperposeCrystalsHandedness

      public void testBaseSingleSuperposeCrystalsHandedness()
      Tests the SuperposeCrystals script on tricky handedness case.

    • testBaseAverageSuperposeCrystalsZPrime2

      public void testBaseAverageSuperposeCrystalsZPrime2()
      Tests the SuperposeCrystals script on asymmetric unit greater than one.

    • testBaseSingleSuperposeCrystalsZPrime2

      public void testBaseSingleSuperposeCrystalsZPrime2()
      Tests the SuperposeCrystals script on asymmetric unit greater than one.

    • testBaseSingleSuperposeCrystalsSmallProtein

      public void testBaseSingleSuperposeCrystalsSmallProtein()
      Tests the SuperposeCrystals script on protein crystal.

    • testBaseAverageSuperposeCrystalsSmallProtein

      public void testBaseAverageSuperposeCrystalsSmallProtein()
      Tests the SuperposeCrystals script on protein crystal.

    • testBaseAverageSuperposeCrystalsPrintSym

      public void testBaseAverageSuperposeCrystalsPrintSym()
      Tests the SuperposeCrystals script print symmetry operator functionality.

    • testBaseAverageSuperposeCrystalsAlchemicalAtoms

      public void testBaseAverageSuperposeCrystalsAlchemicalAtoms()
      Tests the SuperposeCrystals script alchemical atoms functionality.

    • testSuperposeCrystalsLongMolecule

      public void testSuperposeCrystalsLongMolecule()
      Tests the SuperposeCrystals script on long molecule (potential issue with inflation factor).

    • testAutoSymGeneration

      public void testAutoSymGeneration()
      Test the automatic symmetry operator generation.

    • testSuperposeCrystalsHelp

      public void testSuperposeCrystalsHelp()