org.jmol.symmetry

Class SpaceGroup

class SpaceGroup extends Object

Field Summary
charambiguityType
charaxisChoice
static String[]canonicalSeitzList
booleandoNormalize
SymmetryOperation[]finalOperations
HallInfohallInfo
StringhallSymbol
StringhmSymbol
StringhmSymbolAbbr
StringhmSymbolAbbrShort
StringhmSymbolAlternative
StringhmSymbolExt
StringhmSymbolFull
intindex
StringintlTableNumber
StringintlTableNumberExt
StringintlTableNumberFull
charlatticeCode
intlatticeParameter
Stringline
intoperationCount
SymmetryOperation[]operations
static Object[]query
static intsgIndex
static SpaceGroup[]spaceGroupDefinitions
static intSPACE_GROUP_QUERY
Stringterm
charuniqueAxis
StringxyzList
Constructor Summary
SpaceGroup(boolean doNormalize)
SpaceGroup(String cifLine)
Method Summary
voidaddOperation(SymmetryOperation symmetryOperation)
booleanaddSymmetry(String xyz)
voidaddSymmetry(String xyz, Matrix4f operation)
voidbuildSpaceGroup(String cifLine)
static SpaceGroupcreateSpaceGroup(int desiredSpaceGroupIndex, String name, float[] notionalUnitcell, boolean doNormalize)
static SpaceGroupcreateSpaceGroup(String name, boolean doNormalize)
static SpaceGroupdetermineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
static SpaceGroupdetermineSpaceGroup(String name)
static SpaceGroupdetermineSpaceGroup(String name, SpaceGroup sg)
static SpaceGroupdetermineSpaceGroup(String name, float[] notionalUnitcell)
static intdetermineSpaceGroupIndex(String name)
static intdetermineSpaceGroupIndex(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
static chardetermineUniqueAxis(float a, float b, float c, float alpha, float beta, float gamma)
static StringdumpAll()
static StringdumpAllSeitz()
ObjectdumpCanonicalSeitzList()
StringdumpInfo()
StringextractLine()
StringextractTerm(char sep)
voidgenerateAllOperators(HallInfo h)
voidgenerateOperatorsFromXyzInfo(String xyzInfo)
static StringgetInfo(String spaceGroup, float[] unitCell)
StringgetLatticeDesignation()
StringgetName()
Matrix4fgetOperation(int i)
intgetOperationCount()
StringgetXyz(int i, boolean doNormalize)
voidnewPoint(int i, Point3f atom1, Point3f atom2, int transX, int transY, int transZ)
ObjectrotateEllipsoid(int i, Point3f ptTemp, Vector3f[] axes, UnitCell unitCell, Point3f ptTemp1, Point3f ptTemp2)
voidsetFinalOperations(Point3f[] atoms, int atomIndex, int count, boolean doNormalize)
voidsetLattice(int latticeParameter)
voidsetLattice(char latticeCode, boolean isCentrosymmetric)

Field Detail

ambiguityType

char ambiguityType

axisChoice

char axisChoice

canonicalSeitzList

private static String[] canonicalSeitzList

doNormalize

boolean doNormalize

finalOperations

SymmetryOperation[] finalOperations

hallInfo

HallInfo hallInfo

hallSymbol

String hallSymbol

hmSymbol

String hmSymbol

hmSymbolAbbr

String hmSymbolAbbr

hmSymbolAbbrShort

String hmSymbolAbbrShort

hmSymbolAlternative

String hmSymbolAlternative

hmSymbolExt

String hmSymbolExt

hmSymbolFull

String hmSymbolFull

index

int index

intlTableNumber

String intlTableNumber

intlTableNumberExt

String intlTableNumberExt

intlTableNumberFull

String intlTableNumberFull

latticeCode

char latticeCode

latticeParameter

int latticeParameter

line

String line

operationCount

int operationCount

operations

SymmetryOperation[] operations

query

private static Object[] query

sgIndex

private static int sgIndex

spaceGroupDefinitions

private static final SpaceGroup[] spaceGroupDefinitions

SPACE_GROUP_QUERY

private static final int SPACE_GROUP_QUERY

term

String term

uniqueAxis

char uniqueAxis

xyzList

String xyzList

Constructor Detail

SpaceGroup

SpaceGroup(boolean doNormalize)

SpaceGroup

private SpaceGroup(String cifLine)

Method Detail

addOperation

private void addOperation(SymmetryOperation symmetryOperation)

addSymmetry

boolean addSymmetry(String xyz)

addSymmetry

private void addSymmetry(String xyz, Matrix4f operation)

buildSpaceGroup

private void buildSpaceGroup(String cifLine)

createSpaceGroup

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

createSpaceGroup

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

determineSpaceGroup

static SpaceGroup determineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)

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)

determineSpaceGroupIndex

static int determineSpaceGroupIndex(String name)

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)

dumpAll

private static final String dumpAll()

dumpAllSeitz

private static final String dumpAllSeitz()

dumpCanonicalSeitzList

private Object dumpCanonicalSeitzList()

dumpInfo

String dumpInfo()

extractLine

private String extractLine()

extractTerm

private String extractTerm(char sep)

generateAllOperators

private void generateAllOperators(HallInfo h)

generateOperatorsFromXyzInfo

private void generateOperatorsFromXyzInfo(String xyzInfo)

getInfo

static String getInfo(String spaceGroup, float[] unitCell)

getLatticeDesignation

String getLatticeDesignation()

getName

String getName()

getOperation

Matrix4f getOperation(int i)

getOperationCount

int getOperationCount()

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)

setFinalOperations

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

setLattice

void setLattice(int latticeParameter)

setLattice

private void setLattice(char latticeCode, boolean isCentrosymmetric)