org.jmol.api
Interface SymmetryInterface
- All Known Implementing Classes:
- Symmetry
public interface SymmetryInterface
Method Summary |
int |
addSpaceGroupOperation(java.lang.String xyz)
|
boolean |
createSpaceGroup(int desiredSpaceGroupIndex,
java.lang.String name,
float[] notionalUnitCell,
boolean doNormalize)
|
int |
determineSpaceGroupIndex(java.lang.String name)
|
javax.vecmath.Point3f |
getCartesianOffset()
|
int[] |
getCellRange()
|
boolean |
getCoordinatesAreFractional()
|
java.lang.Object[] |
getEllipsoid(float[] parBorU)
|
javax.vecmath.Point3f |
getFractionalOffset()
|
java.lang.Object |
getLatticeDesignation()
|
int |
getModelIndex()
|
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 pt00,
java.lang.String id)
|
java.lang.String[] |
getSymmetryOperations()
|
java.lang.String |
getUnitCellInfo()
|
float |
getUnitCellInfo(int infoType)
|
javax.vecmath.Point3f[] |
getUnitCellVertices()
|
boolean |
haveSpaceGroup()
|
boolean |
haveUnitCell()
|
javax.vecmath.Point3f |
ijkToPoint3f(int nnn)
|
boolean |
isPeriodic()
|
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 |
setModelIndex(int i)
|
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.Hashtable modelAuxiliaryInfo)
|
void |
setUnitCell(float[] notionalUnitCell)
|
void |
setUnitCellOffset(javax.vecmath.Point3f pt)
|
void |
toCartesian(javax.vecmath.Point3f pt)
|
void |
toFractional(javax.vecmath.Point3f pt)
|
void |
toUnitCell(javax.vecmath.Point3f pt,
javax.vecmath.Point3f offset)
|
setPointGroup
SymmetryInterface setPointGroup(SymmetryInterface pointGroupPrevious,
Atom[] atomset,
java.util.BitSet bsAtoms,
boolean haveVibration,
float distanceTolerance,
float linearTolerance)
getPointGroupName
java.lang.String getPointGroupName()
getPointGroupInfo
java.lang.Object getPointGroupInfo(int modelIndex,
boolean asDraw,
boolean asInfo,
java.lang.String type,
int index,
float scale)
setSpaceGroup
void setSpaceGroup(boolean doNormalize)
addSpaceGroupOperation
int addSpaceGroupOperation(java.lang.String xyz)
setLattice
void setLattice(int latt)
- set symmetry lattice type using Hall rotations
- Parameters:
latt
- SHELX index or character lattice character P I R F A B C S T or \0
getSpaceGroupName
java.lang.String getSpaceGroupName()
getSpaceGroup
java.lang.Object getSpaceGroup()
setSpaceGroup
void setSpaceGroup(SymmetryInterface symmetry)
createSpaceGroup
boolean createSpaceGroup(int desiredSpaceGroupIndex,
java.lang.String name,
float[] notionalUnitCell,
boolean doNormalize)
haveSpaceGroup
boolean haveSpaceGroup()
determineSpaceGroupIndex
int determineSpaceGroupIndex(java.lang.String name)
getSpaceGroupInfo
java.lang.String getSpaceGroupInfo(java.lang.String name,
SymmetryInterface cellInfo)
getLatticeDesignation
java.lang.Object getLatticeDesignation()
setFinalOperations
void setFinalOperations(javax.vecmath.Point3f[] atoms,
int iAtomFirst,
int noSymmetryCount,
boolean doNormalize)
getSpaceGroupOperationCount
int getSpaceGroupOperationCount()
getSpaceGroupOperation
javax.vecmath.Matrix4f getSpaceGroupOperation(int i)
getSpaceGroupXyz
java.lang.String getSpaceGroupXyz(int i,
boolean doNormalize)
newSpaceGroupPoint
void newSpaceGroupPoint(int i,
javax.vecmath.Point3f atom1,
javax.vecmath.Point3f atom2,
int transX,
int transY,
int transZ)
rotateEllipsoid
java.lang.Object rotateEllipsoid(int i,
javax.vecmath.Point3f ptTemp,
javax.vecmath.Vector3f[] axes,
javax.vecmath.Point3f ptTemp1,
javax.vecmath.Point3f ptTemp2)
setUnitCell
void setUnitCell(float[] notionalUnitCell)
toCartesian
void toCartesian(javax.vecmath.Point3f pt)
getEllipsoid
java.lang.Object[] getEllipsoid(float[] parBorU)
ijkToPoint3f
javax.vecmath.Point3f ijkToPoint3f(int nnn)
toFractional
void toFractional(javax.vecmath.Point3f pt)
getUnitCellVertices
javax.vecmath.Point3f[] getUnitCellVertices()
getCartesianOffset
javax.vecmath.Point3f getCartesianOffset()
getNotionalUnitCell
float[] getNotionalUnitCell()
toUnitCell
void toUnitCell(javax.vecmath.Point3f pt,
javax.vecmath.Point3f offset)
setUnitCellOffset
void setUnitCellOffset(javax.vecmath.Point3f pt)
setOffset
void setOffset(int nnn)
getFractionalOffset
javax.vecmath.Point3f getFractionalOffset()
getUnitCellInfo
float getUnitCellInfo(int infoType)
getModelIndex
int getModelIndex()
setModelIndex
void setModelIndex(int i)
getCoordinatesAreFractional
boolean getCoordinatesAreFractional()
getCellRange
int[] getCellRange()
getSymmetryInfoString
java.lang.String getSymmetryInfoString()
getSymmetryOperations
java.lang.String[] getSymmetryOperations()
haveUnitCell
boolean haveUnitCell()
getUnitCellInfo
java.lang.String getUnitCellInfo()
isPeriodic
boolean isPeriodic()
setSymmetryInfo
void setSymmetryInfo(int modelIndex,
java.util.Hashtable modelAuxiliaryInfo)
getSymmetryOperationDescription
java.lang.Object[] getSymmetryOperationDescription(int iSym,
SymmetryInterface cellInfo,
javax.vecmath.Point3f pt00,
java.lang.String id)