org.jmol.symmetry
class SpaceGroup extends Object
Modifier and Type | Field and Description |
---|---|
(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 |
private static int |
NAME_HALL |
private static int |
NAME_HM |
(package private) int |
operationCount |
(package private) SymmetryOperation[] |
operations |
private static int |
sgIndex |
private static SpaceGroup[] |
spaceGroupDefinitions |
(package private) char |
uniqueAxis |
(package private) Map<String,Integer> |
xyzList |
Modifier | Constructor and Description |
---|---|
(package private) |
SpaceGroup(boolean doNormalize) |
private |
SpaceGroup(String cifLine) |
Modifier and Type | Method and Description |
---|---|
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) |
private static SpaceGroup |
createSpaceGroup(String name) |
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) |
int index
String hallSymbol
String hmSymbol
String hmSymbolFull
String hmSymbolExt
String hmSymbolAbbr
String hmSymbolAlternative
String hmSymbolAbbrShort
char ambiguityType
char uniqueAxis
char axisChoice
String intlTableNumber
String intlTableNumberFull
String intlTableNumberExt
HallInfo hallInfo
int latticeParameter
char latticeCode
SymmetryOperation[] operations
int operationCount
boolean doNormalize
SymmetryOperation[] finalOperations
private static String[] canonicalSeitzList
private static final int NAME_HALL
private static final int NAME_HM
private static int sgIndex
private static String ambiguousNames
private static String lastInfo
private static final SpaceGroup[] spaceGroupDefinitions
SpaceGroup(boolean doNormalize)
private SpaceGroup(String cifLine)
static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, float[] notionalUnitcell)
int addSymmetry(String xyz, int opId)
void setFinalOperations(Point3f[] atoms, int atomIndex, int count, boolean doNormalize)
int getOperationCount()
Matrix4f getOperation(int i)
String getXyz(int i, boolean doNormalize)
Object rotateEllipsoid(int i, Point3f ptTemp, Vector3f[] axes, UnitCell unitCell, Point3f ptTemp1, Point3f ptTemp2)
static String getInfo(String spaceGroup, SymmetryInterface cellInfo)
String dumpInfo(SymmetryInterface cellInfo)
cellInfo
- String getName()
String getLatticeDesignation()
void setLattice(int latticeParameter)
private Object dumpCanonicalSeitzList()
private static final String dumpAll()
private static final String dumpAllSeitz()
private void setLattice(char latticeCode, boolean isCentrosymmetric)
private static final SpaceGroup createSpaceGroup(String name)
private int addOperation(String xyz0, int opId)
private void generateOperatorsFromXyzInfo(String xyzInfo)
private void generateAllOperators(HallInfo h)
private static final SpaceGroup determineSpaceGroup(String name)
private static final SpaceGroup determineSpaceGroup(String name, SpaceGroup sg)
private static final SpaceGroup determineSpaceGroup(String name, float[] notionalUnitcell)
private static final SpaceGroup determineSpaceGroup(String name, float a, float b, float c, float alpha, float beta, float gamma, int lastIndex)
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 void buildSpaceGroup(String cifLine)