public interface SymmetryInterface
Modifier and Type | Method and Description |
---|---|
void |
addSpaceGroupOperation(javax.vecmath.Matrix4f mat) |
int |
addSpaceGroupOperation(java.lang.String xyz,
int opId) |
boolean |
checkDistance(javax.vecmath.Point3f f1,
javax.vecmath.Point3f f2,
float distance,
float dx,
int iRange,
int jRange,
int kRange,
javax.vecmath.Point3f ptOffset) |
boolean |
createSpaceGroup(int desiredSpaceGroupIndex,
java.lang.String name,
float[] notionalUnitCell) |
java.lang.String |
fcoord(javax.vecmath.Tuple3f p) |
javax.vecmath.Point3f[] |
getCanonicalCopy(float scale) |
javax.vecmath.Point3f |
getCartesianOffset() |
int[] |
getCellRange() |
boolean |
getCoordinatesAreFractional() |
java.lang.Object[] |
getEllipsoid(float[] parBorU) |
java.lang.Object[] |
getEllipsoid(javax.vecmath.Vector3f[] vectors,
float a,
float b,
float c) |
javax.vecmath.Point3f |
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.lang.String |
getSpaceGroupInfo(java.lang.String name,
SymmetryInterface cellInfo) |
java.lang.String |
getSpaceGroupName() |
javax.vecmath.Matrix4f |
getSpaceGroupOperation(int i) |
int |
getSpaceGroupOperationCount() |
java.lang.String |
getSpaceGroupXyz(int i,
boolean doNormalize) |
java.lang.String |
getSymmetryInfoString() |
java.lang.Object[] |
getSymmetryOperationDescription(int iSym,
SymmetryInterface cellInfo,
javax.vecmath.Point3f pt1,
javax.vecmath.Point3f pt2,
java.lang.String id) |
java.lang.String[] |
getSymmetryOperations() |
float[] |
getUnitCellAsArray(boolean vectorsOnly) |
java.lang.String |
getUnitCellInfo() |
float |
getUnitCellInfo(int infoType) |
javax.vecmath.Point3f |
getUnitCellMultiplier() |
javax.vecmath.Point3f[] |
getUnitCellVertices() |
boolean |
haveSpaceGroup() |
boolean |
haveUnitCell() |
javax.vecmath.Point3f |
ijkToPoint3f(int nnn) |
boolean |
isPeriodic() |
boolean |
isPolymer() |
boolean |
isSlab() |
void |
newSpaceGroupPoint(int i,
javax.vecmath.Point3f atom1,
javax.vecmath.Point3f atom2,
int transX,
int transY,
int transZ) |
java.lang.Object |
rotateEllipsoid(int i,
javax.vecmath.Point3f ptTemp,
javax.vecmath.Vector3f[] axes,
javax.vecmath.Point3f ptTemp1,
javax.vecmath.Point3f ptTemp2) |
void |
setFinalOperations(javax.vecmath.Point3f[] atoms,
int iAtomFirst,
int noSymmetryCount,
boolean doNormalize) |
void |
setLattice(int latt)
set symmetry lattice type using Hall rotations
|
void |
setMinMaxLatticeParameters(javax.vecmath.Point3i minXYZ,
javax.vecmath.Point3i maxXYZ) |
void |
setOffset(int nnn) |
SymmetryInterface |
setPointGroup(SymmetryInterface pointGroupPrevious,
Atom[] atomset,
java.util.BitSet bsAtoms,
boolean haveVibration,
float distanceTolerance,
float linearTolerance) |
void |
setSpaceGroup(boolean doNormalize) |
void |
setSpaceGroup(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 |
setUnitCellOffset(javax.vecmath.Point3f pt) |
void |
setUnitCellOrientation(javax.vecmath.Matrix3f matUnitCellOrientation) |
void |
toCartesian(javax.vecmath.Point3f pt,
boolean asAbsolue) |
void |
toFractional(javax.vecmath.Point3f pt,
boolean isAbsolute) |
void |
toUnitCell(javax.vecmath.Point3f pt,
javax.vecmath.Point3f offset) |
SymmetryInterface setPointGroup(SymmetryInterface pointGroupPrevious, Atom[] atomset, java.util.BitSet 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 setSpaceGroup(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(javax.vecmath.Point3f[] atoms, int iAtomFirst, int noSymmetryCount, boolean doNormalize)
int getSpaceGroupOperationCount()
javax.vecmath.Matrix4f getSpaceGroupOperation(int i)
java.lang.String getSpaceGroupXyz(int i, boolean doNormalize)
void newSpaceGroupPoint(int i, javax.vecmath.Point3f atom1, javax.vecmath.Point3f atom2, int transX, int transY, int transZ)
java.lang.Object rotateEllipsoid(int i, javax.vecmath.Point3f ptTemp, javax.vecmath.Vector3f[] axes, javax.vecmath.Point3f ptTemp1, javax.vecmath.Point3f ptTemp2)
void setUnitCellAllFractionalRelative(boolean TF)
void setUnitCell(float[] notionalUnitCell)
void toCartesian(javax.vecmath.Point3f pt, boolean asAbsolue)
java.lang.Object[] getEllipsoid(float[] parBorU)
java.lang.Object[] getEllipsoid(javax.vecmath.Vector3f[] vectors, float a, float b, float c)
javax.vecmath.Point3f ijkToPoint3f(int nnn)
void toFractional(javax.vecmath.Point3f pt, boolean isAbsolute)
javax.vecmath.Point3f[] getUnitCellVertices()
javax.vecmath.Point3f[] getCanonicalCopy(float scale)
javax.vecmath.Point3f getCartesianOffset()
float[] getNotionalUnitCell()
float[] getUnitCellAsArray(boolean vectorsOnly)
void toUnitCell(javax.vecmath.Point3f pt, javax.vecmath.Point3f offset)
void setUnitCellOffset(javax.vecmath.Point3f pt)
void setOffset(int nnn)
javax.vecmath.Point3f getUnitCellMultiplier()
float getUnitCellInfo(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, javax.vecmath.Point3f pt1, javax.vecmath.Point3f pt2, java.lang.String id)
boolean isPolymer()
boolean isSlab()
void addSpaceGroupOperation(javax.vecmath.Matrix4f mat)
void setMinMaxLatticeParameters(javax.vecmath.Point3i minXYZ, javax.vecmath.Point3i maxXYZ)
void setUnitCellOrientation(javax.vecmath.Matrix3f matUnitCellOrientation)
java.lang.String getMatrixFromString(java.lang.String xyz, float[] temp, boolean allowScaling)
boolean checkDistance(javax.vecmath.Point3f f1, javax.vecmath.Point3f f2, float distance, float dx, int iRange, int jRange, int kRange, javax.vecmath.Point3f ptOffset)
javax.vecmath.Point3f getFractionalOffset()
java.lang.String fcoord(javax.vecmath.Tuple3f p)