org.jmol.symmetry
Class SpaceGroup

java.lang.Object
  extended by org.jmol.symmetry.SpaceGroup

 class SpaceGroup
extends Object


Field Summary
(package private)  char ambiguityType
           
private static String ambiguousNames
           
(package private)  char axisChoice
           
private static String[] canonicalSeitzList
           
(package private)  boolean doNormalize
           
(package private)  SymmetryOperation[] finalOperations
           
(package private)  HallInfo hallInfo
           
(package private)  String hallSymbol
           
(package private)  String hmSymbol
           
(package private)  String hmSymbolAbbr
           
(package private)  String hmSymbolAbbrShort
           
(package private)  String hmSymbolAlternative
           
(package private)  String hmSymbolExt
           
(package private)  String hmSymbolFull
           
(package private)  int index
           
(package private)  String intlTableNumber
           
(package private)  String intlTableNumberExt
           
(package private)  String intlTableNumberFull
           
private static String lastInfo
           
(package private)  char latticeCode
           
(package private)  int latticeParameter
           
(package private)  int operationCount
           
(package private)  SymmetryOperation[] operations
           
private static int sgIndex
           
private static SpaceGroup[] spaceGroupDefinitions
           
(package private)  char uniqueAxis
           
(package private)  Hashtable xyzList
           
 
Constructor Summary
(package private) SpaceGroup(boolean doNormalize)
           
private SpaceGroup(String cifLine)
           
 
Method Summary
private  int addOperation(String xyz0, int opId)
           
(package private)  int addSymmetry(String xyz, int opId)
           
private  void addSymmetry(String xyz, Matrix4f operation)
           
private  void buildSpaceGroup(String cifLine)
           
(package private) static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, float[] notionalUnitcell, boolean doNormalize)
           
private static SpaceGroup createSpaceGroup(String name, boolean doNormalize)
           
private static SpaceGroup determineSpaceGroup(String name)
           
private static SpaceGroup determineSpaceGroup(String name, float[] notionalUnitcell)
           
private static SpaceGroup determineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
           
private static SpaceGroup determineSpaceGroup(String name, SpaceGroup sg)
           
private static int determineSpaceGroupIndex(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
           
private static char determineUniqueAxis(float a, float b, float c, float alpha, float beta, float gamma)
           
private static String dumpAll()
           
private static String dumpAllSeitz()
           
private  Object dumpCanonicalSeitzList()
           
(package private)  String dumpInfo(SymmetryInterface cellInfo)
           
private  void generateAllOperators(HallInfo h)
           
private  void generateOperatorsFromXyzInfo(String xyzInfo)
           
(package private) static String getInfo(String spaceGroup, SymmetryInterface cellInfo)
           
(package private)  String getLatticeDesignation()
           
(package private)  String getName()
           
(package private)  Matrix4f getOperation(int i)
           
(package private)  int getOperationCount()
           
(package private)  String getXyz(int i, boolean doNormalize)
           
(package private)  void newPoint(int i, Point3f atom1, Point3f atom2, int transX, int transY, int transZ)
           
(package private)  Object rotateEllipsoid(int i, Point3f ptTemp, Vector3f[] axes, UnitCell unitCell, Point3f ptTemp1, Point3f ptTemp2)
           
(package private)  void setFinalOperations(Point3f[] atoms, int atomIndex, int count, boolean doNormalize)
           
private  void setLattice(char latticeCode, boolean isCentrosymmetric)
           
(package private)  void setLattice(int latticeParameter)
           
 
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
 

Field Detail

index

int index

hallSymbol

String hallSymbol

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

latticeCode

char latticeCode

operations

SymmetryOperation[] operations

operationCount

int operationCount

doNormalize

boolean doNormalize

finalOperations

SymmetryOperation[] finalOperations

canonicalSeitzList

private static String[] canonicalSeitzList

xyzList

Hashtable xyzList

sgIndex

private static int sgIndex

ambiguousNames

private static String ambiguousNames

lastInfo

private static String lastInfo

spaceGroupDefinitions

private static final SpaceGroup[] spaceGroupDefinitions
Constructor Detail

SpaceGroup

SpaceGroup(boolean doNormalize)

SpaceGroup

private SpaceGroup(String cifLine)
Method Detail

createSpaceGroup

static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex,
                                   String name,
                                   float[] notionalUnitcell,
                                   boolean doNormalize)

addSymmetry

int addSymmetry(String xyz,
                int opId)

setFinalOperations

void setFinalOperations(Point3f[] atoms,
                        int atomIndex,
                        int count,
                        boolean doNormalize)

getOperationCount

int getOperationCount()

getOperation

Matrix4f getOperation(int i)

getXyz

String getXyz(int i,
              boolean doNormalize)

newPoint

void newPoint(int i,
              Point3f atom1,
              Point3f atom2,
              int transX,
              int transY,
              int transZ)

rotateEllipsoid

Object rotateEllipsoid(int i,
                       Point3f ptTemp,
                       Vector3f[] axes,
                       UnitCell unitCell,
                       Point3f ptTemp1,
                       Point3f ptTemp2)

getInfo

static String getInfo(String spaceGroup,
                      SymmetryInterface cellInfo)

dumpInfo

String dumpInfo(SymmetryInterface cellInfo)

getName

String getName()

getLatticeDesignation

String getLatticeDesignation()

setLattice

void setLattice(int latticeParameter)

dumpCanonicalSeitzList

private Object dumpCanonicalSeitzList()

dumpAll

private static final String dumpAll()

dumpAllSeitz

private static final String dumpAllSeitz()

setLattice

private void setLattice(char latticeCode,
                        boolean isCentrosymmetric)

createSpaceGroup

private static final SpaceGroup createSpaceGroup(String name,
                                                 boolean doNormalize)

addOperation

private int addOperation(String xyz0,
                         int opId)

generateOperatorsFromXyzInfo

private void generateOperatorsFromXyzInfo(String xyzInfo)

generateAllOperators

private void generateAllOperators(HallInfo h)

addSymmetry

private void addSymmetry(String xyz,
                         Matrix4f operation)

determineSpaceGroup

private static final SpaceGroup determineSpaceGroup(String name)

determineSpaceGroup

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

determineSpaceGroup

private static final SpaceGroup determineSpaceGroup(String name,
                                                    float[] notionalUnitcell)

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)