Package org.jmol.symmetry

Class SpaceGroup

java.lang.Object
org.jmol.symmetry.SpaceGroup
class SpaceGroup extends Object

  • Field Details

    • index

      int index

    • isSSG

      boolean isSSG

    • name

      String name

    • hallSymbol

      String hallSymbol

    • crystalClass

      String crystalClass

    • hmSymbol

      String hmSymbol

    • 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

    • hallInfo

      HallInfo hallInfo

    • latticeParameter

      int latticeParameter

    • operations

      SymmetryOperation[] operations

    • finalOperations

      SymmetryOperation[] finalOperations

    • operationCount

      int operationCount

    • latticeOp

      int latticeOp

    • xyzList

      Map<String,Integer> xyzList

    • modDim

      private int modDim

    • doNormalize

      boolean doNormalize

    • isBio

      boolean isBio

    • isBilbao

      boolean isBilbao

    • latticeType

      char latticeType

    • nHallOperators

      private Integer nHallOperators

    • canonicalSeitzList

      private static String[] canonicalSeitzList

    • NAME_UNK

      private static final int NAME_UNK
      See Also:

    • NAME_HM

      private static final int NAME_HM
      See Also:

    • NAME_HALL

      private static final int NAME_HALL
      See Also:

    • sgIndex

      private static int sgIndex

    • ambiguousNames

      private static String ambiguousNames

    • lastInfo

      private static String lastInfo

    • SG

      private static SpaceGroup[] SG

    • htByOpCount

      private static Map<Integer,javajs.util.Lst<SpaceGroup>> htByOpCount

    • nameToGroup

      static Map<String,SpaceGroup> nameToGroup

    • STR_SG

      private static String[] STR_SG
      intlNo:options;nOps;schoenflies;hermannMauguin;Hall;BilbaoFlag 530 settings, some with multiple names

    • info

      Object info

  • Constructor Details

    • SpaceGroup

      private SpaceGroup(int index, String cifLine, boolean doInit)

  • Method Details

    • 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 or Lst
      Returns:
      a new SpaceGroup if successful or null

    • addSymmetry

      int addSymmetry(String xyz, int opId, boolean allowScaling)

    • setFinalOperations

      void setFinalOperations()

    • setFinalOperationsForAtoms

      void setFinalOperationsForAtoms(int dim, 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)

    • getInfo

      static Object getInfo(SpaceGroup sg, String spaceGroup, float[] params, boolean asMap, boolean andNonstandard)

    • dumpInfo

      String dumpInfo()
      Returns:
      detailed information

    • dumpInfoObj

      Object dumpInfoObj()
      Returns:
      detailed information

    • getName

      String getName()

    • 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 Object dumpAll(boolean asMap)

    • dumpAllSeitz

      private static final String dumpAllSeitz()

    • getCanonicalSeitz

      private static String getCanonicalSeitz(int i)

    • setLattice

      private void setLattice(char latticeCode, boolean isCentrosymmetric)

    • createSpaceGroupN

      static final SpaceGroup createSpaceGroupN(String name)

    • addOperation

      private int addOperation(String xyz0, int opId, boolean allowScaling)

    • checkXYZlist

      private int checkXYZlist(String xyz)

    • addOp

      private int addOp(SymmetryOperation op, String xyz0, boolean isSpecial)

    • generateOperatorsFromXyzInfo

      private void generateOperatorsFromXyzInfo(String xyzInfo)

    • generateAllOperators

      private void generateAllOperators(HallInfo h)

    • addSymmetrySM

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

    • determineSpaceGroupN

      static final SpaceGroup determineSpaceGroupN(String name)

    • determineSpaceGroupNS

      private static final SpaceGroup determineSpaceGroupNS(String name, SpaceGroup sg)

    • 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)

    • toCap

      private static String toCap(String s, int n)

    • toString

      public String toString()
      Overrides:
      toString in class Object

    • asString

      public String asString()

    • 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)

    • getNameType

      public String getNameType(String type, SymmetryInterface uc)

    • getSpaceGroupFromITAName

      public static SpaceGroup getSpaceGroupFromITAName(String ita)

    • checkHallOperators

      public void checkHallOperators()