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) String |
crystalClass |
(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 |
private static Map<Integer,javajs.util.Lst<SpaceGroup>> |
htByOpCount |
(package private) int |
index |
(package private) String |
intlTableNumber |
(package private) String |
intlTableNumberExt |
(package private) String |
intlTableNumberFull |
(package private) boolean |
isBilbao |
(package private) boolean |
isBio |
(package private) boolean |
isSSG |
private static String |
lastInfo |
(package private) int |
latticeOp |
(package private) int |
latticeParameter |
(package private) String |
latticeType |
private int |
modDim |
(package private) String |
name |
private static int |
NAME_HALL |
private static int |
NAME_HM |
private static int |
NAME_UNK |
private Integer |
nHallOperators |
(package private) int |
operationCount |
(package private) SymmetryOperation[] |
operations |
private static SpaceGroup[] |
SG |
private static int |
sgIndex |
private static String[] |
STR_SG
intlNo:options;nOps;schoenflies;hermannMauguin;Hall;BilbaoFlag
|
(package private) char |
uniqueAxis |
(package private) Map<String,Integer> |
xyzList |
Modifier | Constructor and Description |
---|---|
private |
SpaceGroup(int index,
String cifLine,
boolean doInit) |
Modifier and Type | Method and Description |
---|---|
(package private) boolean |
addLatticeVectors(javajs.util.Lst<float[]> lattvecs) |
private int |
addOp(SymmetryOperation op,
String xyz0,
boolean isSpecial) |
private int |
addOperation(String xyz0,
int opId,
boolean allowScaling) |
(package private) int |
addSymmetry(String xyz,
int opId,
boolean allowScaling) |
(package private) int |
addSymmetrySM(String xyz,
javajs.util.M4 operation) |
private void |
buildSpaceGroup(String cifLine) |
private int |
checkXYZlist(String xyz) |
private static SpaceGroup |
createSGFromList(String name,
javajs.util.Lst<?> data) |
(package private) static SpaceGroup |
createSpaceGroup(int desiredSpaceGroupIndex,
String name,
Object data) |
private static SpaceGroup |
createSpaceGroupN(String name) |
private static SpaceGroup[] |
createSpaceGroups() |
private static SpaceGroup |
determineSpaceGroup(String name,
float a,
float b,
float c,
float alpha,
float beta,
float gamma,
int lastIndex) |
private static int |
determineSpaceGroupIndex(String name,
float a,
float b,
float c,
float alpha,
float beta,
float gamma,
int lastIndex) |
private static SpaceGroup |
determineSpaceGroupN(String name) |
(package private) static SpaceGroup |
determineSpaceGroupNA(String name,
float[] unitCellParams) |
private static SpaceGroup |
determineSpaceGroupNS(String name,
SpaceGroup sg) |
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 static SpaceGroup |
findSpaceGroup(int opCount,
String s) |
private void |
generateAllOperators(HallInfo h) |
private void |
generateOperatorsFromXyzInfo(String xyzInfo) |
private static String |
getCanonicalSeitz(int i) |
private String |
getCanonicalSeitzList() |
(package private) SpaceGroup |
getDerivedSpaceGroup() |
(package private) static String |
getInfo(SpaceGroup sg,
String spaceGroup,
SymmetryInterface cellInfo) |
(package private) String |
getLatticeDesignation() |
(package private) String |
getName() |
(package private) static SpaceGroup |
getNull(boolean doInit,
boolean doNormalize,
boolean doFinalize) |
(package private) javajs.util.M4 |
getOperation(int i) |
(package private) int |
getOperationCount() |
(package private) int |
getSiteMultiplicity(javajs.util.P3 pt,
UnitCell unitCell) |
private static SpaceGroup[] |
getSpaceGroups() |
(package private) String |
getXyz(int i,
boolean doNormalize) |
private void |
init(boolean addXYZ) |
(package private) void |
newPoint(int i,
javajs.util.P3 atom1,
javajs.util.P3 atom2,
int transX,
int transY,
int transZ) |
(package private) void |
setFinalOperations(javajs.util.P3[] atoms,
int atomIndex,
int count,
boolean doNormalize) |
private void |
setLattice(char latticeCode,
boolean isCentrosymmetric) |
(package private) void |
setLatticeParam(int latticeParameter) |
private static String |
toCap(String s,
int n) |
String |
toString() |
int index
boolean isSSG
String name
String hallSymbol
String crystalClass
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
SymmetryOperation[] operations
SymmetryOperation[] finalOperations
int operationCount
int latticeOp
private int modDim
boolean doNormalize
boolean isBio
boolean isBilbao
String latticeType
private Integer nHallOperators
private static String[] canonicalSeitzList
private static final int NAME_UNK
private static final int NAME_HM
private static final int NAME_HALL
private static int sgIndex
private static String ambiguousNames
private static String lastInfo
private static SpaceGroup[] SG
private static Map<Integer,javajs.util.Lst<SpaceGroup>> htByOpCount
private static String[] STR_SG
private SpaceGroup(int index, String cifLine, boolean doInit)
static SpaceGroup getNull(boolean doInit, boolean doNormalize, boolean doFinalize)
private void init(boolean addXYZ)
static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, Object data)
private static SpaceGroup createSGFromList(String name, javajs.util.Lst<?> data)
name
- data
- Lstint addSymmetry(String xyz, int opId, boolean allowScaling)
void setFinalOperations(javajs.util.P3[] atoms, int atomIndex, int count, boolean doNormalize)
int getOperationCount()
javajs.util.M4 getOperation(int i)
String getXyz(int i, boolean doNormalize)
void newPoint(int i, javajs.util.P3 atom1, javajs.util.P3 atom2, int transX, int transY, int transZ)
static String getInfo(SpaceGroup sg, String spaceGroup, SymmetryInterface cellInfo)
String dumpInfo(SymmetryInterface cellInfo)
cellInfo
- String getName()
String getLatticeDesignation()
void setLatticeParam(int latticeParameter)
private Object dumpCanonicalSeitzList()
SpaceGroup getDerivedSpaceGroup()
private String getCanonicalSeitzList()
private static SpaceGroup findSpaceGroup(int opCount, String s)
private static final String dumpAll()
private static final String dumpAllSeitz()
private static String getCanonicalSeitz(int i)
private void setLattice(char latticeCode, boolean isCentrosymmetric)
private static final SpaceGroup createSpaceGroupN(String name)
private int addOperation(String xyz0, int opId, boolean allowScaling)
private int checkXYZlist(String xyz)
private int addOp(SymmetryOperation op, String xyz0, boolean isSpecial)
private void generateOperatorsFromXyzInfo(String xyzInfo)
private void generateAllOperators(HallInfo h)
int addSymmetrySM(String xyz, javajs.util.M4 operation)
private static final SpaceGroup determineSpaceGroupN(String name)
private static final SpaceGroup determineSpaceGroupNS(String name, SpaceGroup sg)
static final SpaceGroup determineSpaceGroupNA(String name, float[] unitCellParams)
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)
private static SpaceGroup[] getSpaceGroups()
private static SpaceGroup[] createSpaceGroups()
boolean addLatticeVectors(javajs.util.Lst<float[]> lattvecs)
lattvecs
- could be magnetic centering, in which case there is an additional
lattice parameter that is time reversalint getSiteMultiplicity(javajs.util.P3 pt, UnitCell unitCell)