Class CreatorMolDistHistViz


  • public class CreatorMolDistHistViz
    extends java.lang.Object
    CreatorMolDistHistViz

    Copyright: Actelion Pharmaceuticals Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.

    Created by korffmo1 on 19.02.16.
    • Field Detail

      • CONF_GIVEN_SINGLE_CONFORMATION

        public static final int CONF_GIVEN_SINGLE_CONFORMATION
        See Also:
        Constant Field Values
    • Constructor Detail

      • CreatorMolDistHistViz

        public CreatorMolDistHistViz()
    • Method Detail

      • setThreadMaster

        public void setThreadMaster​(ThreadMaster threadMaster)
      • setConformationMode

        public void setConformationMode​(int conformationMode)
      • createMultipleConformations

        public MolDistHistViz createMultipleConformations​(StereoMolecule molOrig)
                                                   throws java.lang.Exception
        Conformation generator of Thomas Sander
        Parameters:
        molOrig -
        Returns:
        Throws:
        java.lang.Exception
      • injectNewSeed

        public void injectNewSeed()
      • isOnlyOneConformer

        public boolean isOnlyOneConformer()
      • generateConformerAndSetCoordinates

        public static boolean generateConformerAndSetCoordinates​(ConformerGenerator conformerGenerator,
                                                                 int nAtoms,
                                                                 Molecule3D molInPlace)
        08.03.2017 Method set to public for debugging purposes.
        Parameters:
        conformerGenerator -
        nAtoms -
        molInPlace -
        Returns:
      • calcFragmentCenter

        public static void calcFragmentCenter​(Molecule3D molecule3D,
                                              java.util.List<MultCoordFragIndex> liMultCoordFragIndex)
        Calculates the center of the fragments and stores the coordinates in MultCoordFragIndex.
        Parameters:
        molecule3D -
        liMultCoordFragIndex -