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()