org.jmol.symmetry
Class SpaceGroup
class
SpaceGroup
extends Object
Method Summary |
void | addOperation(SymmetryOperation symmetryOperation) |
boolean | addSymmetry(String xyz) |
void | addSymmetry(String xyz, Matrix4f operation) |
void | buildSpaceGroup(String cifLine) |
static SpaceGroup | createSpaceGroup(int desiredSpaceGroupIndex, String name, float[] notionalUnitcell, boolean doNormalize) |
static SpaceGroup | createSpaceGroup(String name, boolean doNormalize) |
static SpaceGroup | determineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex) |
static SpaceGroup | determineSpaceGroup(String name) |
static SpaceGroup | determineSpaceGroup(String name, SpaceGroup sg) |
static SpaceGroup | determineSpaceGroup(String name, float[] notionalUnitcell) |
static int | determineSpaceGroupIndex(String name) |
static int | determineSpaceGroupIndex(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex) |
static char | determineUniqueAxis(float a, float b, float c, float alpha, float beta, float gamma) |
static String | dumpAll() |
static String | dumpAllSeitz() |
Object | dumpCanonicalSeitzList() |
String | dumpInfo() |
String | extractLine() |
String | extractTerm(char sep) |
void | generateAllOperators(HallInfo h) |
void | generateOperatorsFromXyzInfo(String xyzInfo) |
static String | getInfo(String spaceGroup, float[] unitCell) |
String | getLatticeDesignation() |
String | getName() |
Matrix4f | getOperation(int i) |
int | getOperationCount() |
String | getXyz(int i, boolean doNormalize) |
void | newPoint(int i, Point3f atom1, Point3f atom2, int transX, int transY, int transZ) |
Object | rotateEllipsoid(int i, Point3f ptTemp, Vector3f[] axes, UnitCell unitCell, Point3f ptTemp1, Point3f ptTemp2) |
void | setFinalOperations(Point3f[] atoms, int atomIndex, int count, boolean doNormalize) |
void | setLattice(int latticeParameter) |
void | setLattice(char latticeCode, boolean isCentrosymmetric) |
char ambiguityType
char axisChoice
private static String[] canonicalSeitzList
boolean doNormalize
String hallSymbol
String hmSymbol
String hmSymbolAbbr
String hmSymbolAbbrShort
String hmSymbolAlternative
String hmSymbolExt
String hmSymbolFull
int index
String intlTableNumber
String intlTableNumberExt
String intlTableNumberFull
char latticeCode
int latticeParameter
String line
int operationCount
private static Object[] query
private static int sgIndex
private static final
SpaceGroup[] spaceGroupDefinitions
private static final int SPACE_GROUP_QUERY
String term
char uniqueAxis
String xyzList
SpaceGroup(boolean doNormalize)
private SpaceGroup(String cifLine)
boolean addSymmetry(String xyz)
private void addSymmetry(String xyz, Matrix4f operation)
private void buildSpaceGroup(String cifLine)
static
SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, float[] notionalUnitcell, boolean doNormalize)
private static final
SpaceGroup createSpaceGroup(String name, boolean doNormalize)
static
SpaceGroup determineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
private static final
SpaceGroup determineSpaceGroup(String name)
private static final
SpaceGroup determineSpaceGroup(String name, float[] notionalUnitcell)
static int determineSpaceGroupIndex(String name)
private static final int determineSpaceGroupIndex(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
private static final char determineUniqueAxis(float a, float b, float c, float alpha, float beta, float gamma)
private static final String dumpAll()
private static final String dumpAllSeitz()
private Object dumpCanonicalSeitzList()
String dumpInfo()
private String extractLine()
private String extractTerm(char sep)
private void generateAllOperators(
HallInfo h)
private void generateOperatorsFromXyzInfo(String xyzInfo)
static String getInfo(String spaceGroup, float[] unitCell)
String getLatticeDesignation()
String getName()
Matrix4f getOperation(int i)
int getOperationCount()
String getXyz(int i, boolean doNormalize)
void newPoint(int i, Point3f atom1, Point3f atom2, int transX, int transY, int transZ)
Object rotateEllipsoid(int i, Point3f ptTemp, Vector3f[] axes,
UnitCell unitCell, Point3f ptTemp1, Point3f ptTemp2)
void setFinalOperations(Point3f[] atoms, int atomIndex, int count, boolean doNormalize)
void setLattice(int latticeParameter)
private void setLattice(char latticeCode, boolean isCentrosymmetric)