public interface SymmetryInterface
Modifier and Type | Method and Description |
---|---|
int |
addSpaceGroupOperation(java.lang.String xyz,
int opId) |
void |
addSpaceGroupOperationM(Matrix4f mat) |
boolean |
checkDistance(P3 f1,
P3 f2,
float distance,
float dx,
int iRange,
int jRange,
int kRange,
P3 ptOffset) |
boolean |
checkUnitCell(SymmetryInterface uc,
P3 cell,
P3 ptTemp,
boolean isAbsolute) |
boolean |
createSpaceGroup(int desiredSpaceGroupIndex,
java.lang.String name,
float[] notionalUnitCell) |
java.lang.String |
fcoord(Tuple3f p) |
P3[] |
getCanonicalCopy(float scale) |
P3 |
getCartesianOffset() |
int[] |
getCellRange() |
boolean |
getCoordinatesAreFractional() |
P3 |
getFractionalOffset() |
java.lang.Object |
getLatticeDesignation() |
java.lang.String |
getMatrixFromString(java.lang.String xyz,
float[] temp,
boolean allowScaling) |
float[] |
getNotionalUnitCell() |
java.lang.Object |
getPointGroupInfo(int modelIndex,
boolean asDraw,
boolean asInfo,
java.lang.String type,
int index,
float scale) |
java.lang.String |
getPointGroupName() |
java.lang.Object |
getSpaceGroup() |
java.util.Map<java.lang.String,java.lang.Object> |
getSpaceGroupInfo(ModelSet modelSet,
int modelIndex,
java.lang.String spaceGroup,
int symOp,
P3 pt1,
P3 pt2,
java.lang.String drawID) |
java.lang.String |
getSpaceGroupInfo(java.lang.String name,
SymmetryInterface cellInfo) |
java.lang.String |
getSpaceGroupName() |
Matrix4f |
getSpaceGroupOperation(int i) |
int |
getSpaceGroupOperationCount() |
java.lang.String |
getSpaceGroupXyz(int i,
boolean doNormalize) |
java.lang.Object |
getSymmetryInfo(ModelSet modelSet,
int iModel,
int iAtom,
SymmetryInterface uc,
java.lang.String xyz,
int op,
P3 pt,
P3 pt2,
java.lang.String id,
int type) |
java.lang.String |
getSymmetryInfoString() |
java.lang.Object[] |
getSymmetryOperationDescription(int iSym,
SymmetryInterface cellInfo,
P3 pt1,
P3 pt2,
java.lang.String id) |
java.lang.String |
getSymmetryOperationInfo(java.util.Map<java.lang.String,java.lang.Object> sginfo,
int symOp,
java.lang.String drawID,
boolean labelOnly) |
java.lang.String[] |
getSymmetryOperations() |
Tensor |
getTensor(float[] parBorU) |
SymmetryInterface |
getUnitCell(Tuple3f[] points) |
float[] |
getUnitCellAsArray(boolean vectorsOnly) |
java.lang.String |
getUnitCellInfo() |
float |
getUnitCellInfoType(int infoType) |
P3 |
getUnitCellMultiplier() |
P3[] |
getUnitCellVectors() |
P3[] |
getUnitCellVertices() |
boolean |
haveSpaceGroup() |
boolean |
haveUnitCell() |
P3 |
ijkToPoint3f(int nnn) |
boolean |
isPeriodic() |
boolean |
isPolymer() |
boolean |
isSlab() |
boolean |
isSupercell() |
void |
newSpaceGroupPoint(int i,
P3 atom1,
P3 atom2,
int transX,
int transY,
int transZ) |
BS |
notInCentroid(ModelSet modelSet,
BS bsAtoms,
int[] minmax) |
V3[] |
rotateEllipsoid(int i,
P3 ptTemp,
V3[] axes,
P3 ptTemp1,
P3 ptTemp2) |
void |
setCartesianOffset(Tuple3f origin) |
void |
setFinalOperations(P3[] atoms,
int iAtomFirst,
int noSymmetryCount,
boolean doNormalize) |
void |
setLattice(int latt)
set symmetry lattice type using Hall rotations
|
void |
setMinMaxLatticeParameters(P3i minXYZ,
P3i maxXYZ) |
void |
setOffset(int nnn) |
void |
setOffsetPt(P3 pt) |
SymmetryInterface |
setPointGroup(SymmetryInterface pointGroupPrevious,
Atom[] atomset,
BS bsAtoms,
boolean haveVibration,
float distanceTolerance,
float linearTolerance) |
void |
setSpaceGroup(boolean doNormalize) |
void |
setSpaceGroupS(SymmetryInterface symmetry) |
void |
setSymmetryInfo(int modelIndex,
java.util.Map<java.lang.String,java.lang.Object> modelAuxiliaryInfo) |
void |
setUnitCell(float[] notionalUnitCell) |
void |
setUnitCellAllFractionalRelative(boolean TF) |
void |
setUnitCellOrientation(Matrix3f matUnitCellOrientation) |
void |
toCartesian(P3 pt,
boolean asAbsolue) |
void |
toFractional(P3 pt,
boolean isAbsolute) |
P3 |
toSupercell(P3 fpt) |
void |
toUnitCell(P3 pt,
P3 offset) |
SymmetryInterface setPointGroup(SymmetryInterface pointGroupPrevious, Atom[] atomset, BS bsAtoms, boolean haveVibration, float distanceTolerance, float linearTolerance)
java.lang.String getPointGroupName()
java.lang.Object getPointGroupInfo(int modelIndex, boolean asDraw, boolean asInfo, java.lang.String type, int index, float scale)
void setSpaceGroup(boolean doNormalize)
int addSpaceGroupOperation(java.lang.String xyz, int opId)
void setLattice(int latt)
latt
- SHELX index or character lattice character P I R F A B C S T or \0java.lang.String getSpaceGroupName()
java.lang.Object getSpaceGroup()
void setSpaceGroupS(SymmetryInterface symmetry)
boolean createSpaceGroup(int desiredSpaceGroupIndex, java.lang.String name, float[] notionalUnitCell)
boolean haveSpaceGroup()
java.lang.String getSpaceGroupInfo(java.lang.String name, SymmetryInterface cellInfo)
java.lang.Object getLatticeDesignation()
void setFinalOperations(P3[] atoms, int iAtomFirst, int noSymmetryCount, boolean doNormalize)
int getSpaceGroupOperationCount()
Matrix4f getSpaceGroupOperation(int i)
java.lang.String getSpaceGroupXyz(int i, boolean doNormalize)
void newSpaceGroupPoint(int i, P3 atom1, P3 atom2, int transX, int transY, int transZ)
void setUnitCellAllFractionalRelative(boolean TF)
void setUnitCell(float[] notionalUnitCell)
void toCartesian(P3 pt, boolean asAbsolue)
Tensor getTensor(float[] parBorU)
P3 ijkToPoint3f(int nnn)
void toFractional(P3 pt, boolean isAbsolute)
P3[] getUnitCellVertices()
P3[] getCanonicalCopy(float scale)
P3 getCartesianOffset()
float[] getNotionalUnitCell()
float[] getUnitCellAsArray(boolean vectorsOnly)
void setOffsetPt(P3 pt)
void setOffset(int nnn)
P3 getUnitCellMultiplier()
float getUnitCellInfoType(int infoType)
boolean getCoordinatesAreFractional()
int[] getCellRange()
java.lang.String getSymmetryInfoString()
java.lang.String[] getSymmetryOperations()
boolean haveUnitCell()
java.lang.String getUnitCellInfo()
boolean isPeriodic()
void setSymmetryInfo(int modelIndex, java.util.Map<java.lang.String,java.lang.Object> modelAuxiliaryInfo)
java.lang.Object[] getSymmetryOperationDescription(int iSym, SymmetryInterface cellInfo, P3 pt1, P3 pt2, java.lang.String id)
boolean isPolymer()
boolean isSlab()
void addSpaceGroupOperationM(Matrix4f mat)
void setUnitCellOrientation(Matrix3f matUnitCellOrientation)
java.lang.String getMatrixFromString(java.lang.String xyz, float[] temp, boolean allowScaling)
boolean checkDistance(P3 f1, P3 f2, float distance, float dx, int iRange, int jRange, int kRange, P3 ptOffset)
P3 getFractionalOffset()
java.lang.String fcoord(Tuple3f p)
void setCartesianOffset(Tuple3f origin)
P3[] getUnitCellVectors()
SymmetryInterface getUnitCell(Tuple3f[] points)
boolean isSupercell()
java.lang.String getSymmetryOperationInfo(java.util.Map<java.lang.String,java.lang.Object> sginfo, int symOp, java.lang.String drawID, boolean labelOnly)
java.util.Map<java.lang.String,java.lang.Object> getSpaceGroupInfo(ModelSet modelSet, int modelIndex, java.lang.String spaceGroup, int symOp, P3 pt1, P3 pt2, java.lang.String drawID)
java.lang.Object getSymmetryInfo(ModelSet modelSet, int iModel, int iAtom, SymmetryInterface uc, java.lang.String xyz, int op, P3 pt, P3 pt2, java.lang.String id, int type)
boolean checkUnitCell(SymmetryInterface uc, P3 cell, P3 ptTemp, boolean isAbsolute)