Class SpaceGroup


  • class SpaceGroup
    extends Object
    • Field Detail

      • index

        int index
      • isSSG

        boolean isSSG
      • hallSymbol

        String hallSymbol
      • crystalClass

        String crystalClass
      • hmSymbolFull

        String hmSymbolFull
      • hmSymbolExt

        String hmSymbolExt
      • hmSymbolAbbr

        String hmSymbolAbbr
      • hmSymbolAlternative

        String hmSymbolAlternative
      • hmSymbolAbbrShort

        String hmSymbolAbbrShort
      • ambiguityType

        char ambiguityType
      • uniqueAxis

        char uniqueAxis
      • axisChoice

        char axisChoice
      • intlTableNumber

        String intlTableNumber
      • intlTableNumberFull

        String intlTableNumberFull
      • intlTableNumberExt

        String intlTableNumberExt
      • latticeParameter

        int latticeParameter
      • operationCount

        int operationCount
      • latticeOp

        int latticeOp
      • modDim

        private int modDim
      • doNormalize

        boolean doNormalize
      • isBio

        boolean isBio
      • isBilbao

        boolean isBilbao
      • latticeType

        String latticeType
      • nHallOperators

        private Integer nHallOperators
      • canonicalSeitzList

        private static String[] canonicalSeitzList
      • sgIndex

        private static int sgIndex
      • ambiguousNames

        private static String ambiguousNames
      • lastInfo

        private static String lastInfo
      • STR_SG

        private static String[] STR_SG
        intlNo:options;nOps;schoenflies;hermannMauguin;Hall;BilbaoFlag
    • Constructor Detail

      • SpaceGroup

        private SpaceGroup​(int index,
                           String cifLine,
                           boolean doInit)
    • Method Detail

      • getNull

        static SpaceGroup getNull​(boolean doInit,
                                  boolean doNormalize,
                                  boolean doFinalize)
      • init

        private void init​(boolean addXYZ)
      • createSpaceGroup

        static SpaceGroup createSpaceGroup​(int desiredSpaceGroupIndex,
                                           String name,
                                           Object data,
                                           int modDim)
      • createSGFromList

        private static SpaceGroup createSGFromList​(String name,
                                                   javajs.util.Lst<?> data)
        Parameters:
        name -
        data - Lst<SymmetryOperation> or Lst<M4>
        Returns:
        a new SpaceGroup if successful or null
      • addSymmetry

        int addSymmetry​(String xyz,
                        int opId,
                        boolean allowScaling)
      • setFinalOperations

        void setFinalOperations​(javajs.util.P3[] atoms,
                                int atomIndex,
                                int count,
                                boolean doNormalize)
      • getOperationCount

        int getOperationCount()
      • getOperation

        javajs.util.M4 getOperation​(int i)
      • getXyz

        String getXyz​(int i,
                      boolean doNormalize)
      • newPoint

        void newPoint​(int i,
                      javajs.util.P3 atom1,
                      javajs.util.P3 atom2,
                      int transX,
                      int transY,
                      int transZ)
      • dumpInfo

        String dumpInfo()
        Returns:
        detailed information
      • dumpInfoObj

        Object dumpInfoObj()
        Returns:
        detailed information
      • getLatticeDesignation

        String getLatticeDesignation()
      • setLatticeParam

        void setLatticeParam​(int latticeParameter)
      • dumpCanonicalSeitzList

        private Object dumpCanonicalSeitzList()
        Returns:
        either a String or a SpaceGroup, depending on index.
      • getDerivedSpaceGroup

        SpaceGroup getDerivedSpaceGroup()
        Returns:
        a known space group or null
      • getCanonicalSeitzList

        private String getCanonicalSeitzList()
      • findSpaceGroup

        private static SpaceGroup findSpaceGroup​(int opCount,
                                                 String s)
      • dumpAll

        private static final String dumpAll()
      • dumpAllSeitz

        private static final String dumpAllSeitz()
      • getCanonicalSeitz

        private static String getCanonicalSeitz​(int i)
      • setLattice

        private void setLattice​(char latticeCode,
                                boolean isCentrosymmetric)
      • createSpaceGroupN

        private static final SpaceGroup createSpaceGroupN​(String name)
      • addOperation

        private int addOperation​(String xyz0,
                                 int opId,
                                 boolean allowScaling)
      • checkXYZlist

        private int checkXYZlist​(String xyz)
      • generateOperatorsFromXyzInfo

        private void generateOperatorsFromXyzInfo​(String xyzInfo)
      • generateAllOperators

        private void generateAllOperators​(HallInfo h)
      • addSymmetrySM

        int addSymmetrySM​(String xyz,
                          javajs.util.M4 operation)
      • determineSpaceGroupN

        private static final SpaceGroup determineSpaceGroupN​(String name)
      • determineSpaceGroupNA

        static final SpaceGroup determineSpaceGroupNA​(String name,
                                                      float[] unitCellParams)
      • determineSpaceGroup

        private static final SpaceGroup determineSpaceGroup​(String name,
                                                            float a,
                                                            float b,
                                                            float c,
                                                            float alpha,
                                                            float beta,
                                                            float gamma,
                                                            int lastIndex)
      • determineSpaceGroupIndex

        private static final int determineSpaceGroupIndex​(String name,
                                                          float a,
                                                          float b,
                                                          float c,
                                                          float alpha,
                                                          float beta,
                                                          float gamma,
                                                          int lastIndex)
      • determineUniqueAxis

        private static final char determineUniqueAxis​(float a,
                                                      float b,
                                                      float c,
                                                      float alpha,
                                                      float beta,
                                                      float gamma)
      • buildSpaceGroup

        private void buildSpaceGroup​(String cifLine)
      • setHMSymbol

        private void setHMSymbol​(String name)
      • getSpaceGroups

        private static SpaceGroup[] getSpaceGroups()
      • createSpaceGroups

        private static SpaceGroup[] createSpaceGroups()
      • addLatticeVectors

        boolean addLatticeVectors​(javajs.util.Lst<float[]> lattvecs)
        Parameters:
        lattvecs - could be magnetic centering, in which case there is an additional lattice parameter that is time reversal
        Returns:
        true if successful
      • getSiteMultiplicity

        int getSiteMultiplicity​(javajs.util.P3 pt,
                                UnitCell unitCell)
      • setName

        public void setName​(String name)