Package org.jmol.symmetry
Class SpaceGroup
java.lang.Object
org.jmol.symmetry.SpaceGroup
-
Field Summary
FieldsModifier and TypeFieldDescription(package private) char
private static String
(package private) char
private static String[]
(package private) String
(package private) boolean
(package private) SymmetryOperation[]
(package private) HallInfo
(package private) String
(package private) String
(package private) String
(package private) String
(package private) String
(package private) String
(package private) String
private static Map
<Integer, javajs.util.Lst<SpaceGroup>> (package private) int
(package private) Object
(package private) String
(package private) String
(package private) String
(package private) boolean
(package private) boolean
(package private) boolean
private static String
(package private) int
(package private) int
(package private) char
private int
(package private) String
private static final int
private static final int
private static final int
(package private) static Map
<String, SpaceGroup> private Integer
(package private) int
(package private) SymmetryOperation[]
private static SpaceGroup[]
private static int
private static String[]
intlNo:options;nOps;schoenflies;hermannMauguin;Hall;BilbaoFlag 530 settings, some with multiple names(package private) char
-
Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescription(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) asString()
private void
buildSpaceGroup
(String cifLine) void
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, int modDim) (package private) static final SpaceGroup
createSpaceGroupN
(String name) private static SpaceGroup[]
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) (package private) static final SpaceGroup
determineSpaceGroupN
(String name) (package private) static final SpaceGroup
determineSpaceGroupNA
(String name, float[] unitCellParams) private static final SpaceGroup
determineSpaceGroupNS
(String name, SpaceGroup sg) private static final char
determineUniqueAxis
(float a, float b, float c, float alpha, float beta, float gamma) private static final Object
dumpAll
(boolean asMap) private static final String
private Object
(package private) String
dumpInfo()
(package private) Object
private static SpaceGroup
findSpaceGroup
(int opCount, String s) private void
private void
generateOperatorsFromXyzInfo
(String xyzInfo) private static String
getCanonicalSeitz
(int i) private String
(package private) SpaceGroup
(package private) static Object
getInfo
(SpaceGroup sg, String spaceGroup, float[] params, boolean asMap, boolean andNonstandard) (package private) String
(package private) String
getName()
getNameType
(String type, SymmetryInterface uc) (package private) static SpaceGroup
getNull
(boolean doInit, boolean doNormalize, boolean doFinalize) (package private) javajs.util.M4
getOperation
(int i) (package private) int
(package private) int
getSiteMultiplicity
(javajs.util.P3 pt, UnitCell unitCell) static SpaceGroup
private static SpaceGroup[]
(package private) String
getXyz
(int i, boolean doNormalize) private void
init
(boolean addXYZ) (package private) void
(package private) void
setFinalOperationsForAtoms
(int dim, javajs.util.P3[] atoms, int atomIndex, int count, boolean doNormalize) private void
setHMSymbol
(String name) private void
setLattice
(char latticeCode, boolean isCentrosymmetric) (package private) void
setLatticeParam
(int latticeParameter) void
private static String
toString()
-
Field Details
-
index
int index -
isSSG
boolean isSSG -
name
String name -
hallSymbol
String hallSymbol -
crystalClass
String crystalClass -
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 -
operations
SymmetryOperation[] operations -
finalOperations
SymmetryOperation[] finalOperations -
operationCount
int operationCount -
latticeOp
int latticeOp -
xyzList
-
modDim
private int modDim -
doNormalize
boolean doNormalize -
isBio
boolean isBio -
isBilbao
boolean isBilbao -
latticeType
char latticeType -
nHallOperators
-
canonicalSeitzList
-
NAME_UNK
private static final int NAME_UNK- See Also:
-
NAME_HM
private static final int NAME_HM- See Also:
-
NAME_HALL
private static final int NAME_HALL- See Also:
-
sgIndex
private static int sgIndex -
ambiguousNames
-
lastInfo
-
SG
-
htByOpCount
-
nameToGroup
-
STR_SG
intlNo:options;nOps;schoenflies;hermannMauguin;Hall;BilbaoFlag 530 settings, some with multiple names -
info
Object info
-
-
Constructor Details
-
SpaceGroup
-
-
Method Details
-
getNull
-
init
private void init(boolean addXYZ) -
createSpaceGroup
static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, Object data, int modDim) -
createSGFromList
- Parameters:
name
-data
- Lstor Lst - Returns:
- a new SpaceGroup if successful or null
-
addSymmetry
-
setFinalOperations
void setFinalOperations() -
setFinalOperationsForAtoms
void setFinalOperationsForAtoms(int dim, javajs.util.P3[] atoms, int atomIndex, int count, boolean doNormalize) -
getOperationCount
int getOperationCount() -
getOperation
javajs.util.M4 getOperation(int i) -
getXyz
-
getInfo
static Object getInfo(SpaceGroup sg, String spaceGroup, float[] params, boolean asMap, boolean andNonstandard) -
dumpInfo
String dumpInfo()- Returns:
- detailed information
-
dumpInfoObj
Object dumpInfoObj()- Returns:
- detailed information
-
getName
String getName() -
getLatticeDesignation
String getLatticeDesignation() -
setLatticeParam
void setLatticeParam(int latticeParameter) -
dumpCanonicalSeitzList
- Returns:
- either a String or a SpaceGroup, depending on index.
-
getDerivedSpaceGroup
SpaceGroup getDerivedSpaceGroup()- Returns:
- a known space group or null
-
getCanonicalSeitzList
-
findSpaceGroup
-
dumpAll
-
dumpAllSeitz
-
getCanonicalSeitz
-
setLattice
private void setLattice(char latticeCode, boolean isCentrosymmetric) -
createSpaceGroupN
-
addOperation
-
checkXYZlist
-
addOp
-
generateOperatorsFromXyzInfo
-
generateAllOperators
-
addSymmetrySM
-
determineSpaceGroupN
-
determineSpaceGroupNS
-
determineSpaceGroupNA
-
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
-
setHMSymbol
-
toCap
-
toString
-
asString
-
getSpaceGroups
-
createSpaceGroups
-
addLatticeVectors
boolean addLatticeVectors(javajs.util.Lst<float[]> lattvecs) - Parameters:
lattvecs
- could be magnetic centering, in which case there is an additional lattice parameter that is time reversal- Returns:
- true if successful
-
getSiteMultiplicity
-
setName
-
getNameType
-
getSpaceGroupFromITAName
-
checkHallOperators
public void checkHallOperators()
-