Field Detail

• pointGroup

  private PointGroup pointGroup

• spaceGroup

  SpaceGroup spaceGroup

• symmetryInfo

  private SymmetryInfo symmetryInfo

• unitCell

  private UnitCell unitCell

• isBio

  private boolean isBio

• desc

  private SymmetryDesc desc

Constructor Detail

• Symmetry

  public Symmetry()

Method Detail

• isBio

  public boolean isBio()

  Specified by:

  isBio in interface SymmetryInterface

• setPointGroup

  public SymmetryInterface setPointGroup(SymmetryInterface siLast,
                                         javajs.util.T3 center,
                                         javajs.util.T3[] atomset,
                                         BS bsAtoms,
                                         boolean haveVibration,
                                         float distanceTolerance,
                                         float linearTolerance,
                                         boolean localEnvOnly)

  Specified by:

  setPointGroup in interface SymmetryInterface

• getPointGroupName

  public String getPointGroupName()

  Specified by:

  getPointGroupName in interface SymmetryInterface

• getPointGroupInfo

  public Object getPointGroupInfo(int modelIndex,
                                  String drawID,
                                  boolean asInfo,
                                  String type,
                                  int index,
                                  float scale)

  Specified by:

  getPointGroupInfo in interface SymmetryInterface

• setSpaceGroup

  public void setSpaceGroup(boolean doNormalize)

  Specified by:

  setSpaceGroup in interface SymmetryInterface

• addSpaceGroupOperation

  public int addSpaceGroupOperation(String xyz,
                                    int opId)

  Specified by:

  addSpaceGroupOperation in interface SymmetryInterface

• addBioMoleculeOperation

  public int addBioMoleculeOperation(javajs.util.M4 mat,
                                     boolean isReverse)

  Specified by:

  addBioMoleculeOperation in interface SymmetryInterface

• setLattice

  public void setLattice(int latt)

  Description copied from interface: SymmetryInterface
  set symmetry lattice type using Hall rotations

  Specified by:

  setLattice in interface SymmetryInterface

  Parameters:

  latt - SHELX index or character lattice character P I R F A B C S T or \0

• getSpaceGroup

  public Object getSpaceGroup()

  Specified by:

  getSpaceGroup in interface SymmetryInterface

• setSpaceGroupFrom

  public void setSpaceGroupFrom(SymmetryInterface symmetry)

  Specified by:

  setSpaceGroupFrom in interface SymmetryInterface

• createSpaceGroup

  public boolean createSpaceGroup(int desiredSpaceGroupIndex,
                                  String name,
                                  Object data)

  Specified by:

  createSpaceGroup in interface SymmetryInterface

  Parameters:

  desiredSpaceGroupIndex -

  name -

  data - a Lst or Lst

  Returns:

  true if a known space group

• getSpaceGroupInfoStr

  public String getSpaceGroupInfoStr(String name,
                                     SymmetryInterface cellInfo)

  Specified by:

  getSpaceGroupInfoStr in interface SymmetryInterface

• getLatticeDesignation

  public Object getLatticeDesignation()

  Specified by:

  getLatticeDesignation in interface SymmetryInterface

• setFinalOperations

  public void setFinalOperations(String name,
                                 javajs.util.P3[] atoms,
                                 int iAtomFirst,
                                 int noSymmetryCount,
                                 boolean doNormalize,
                                 String filterSymop)

  Specified by:

  setFinalOperations in interface SymmetryInterface

• getSpaceGroupOperation

  public javajs.util.M4 getSpaceGroupOperation(int i)

  Specified by:

  getSpaceGroupOperation in interface SymmetryInterface

• getSpaceGroupXyz

  public String getSpaceGroupXyz(int i,
                                 boolean doNormalize)

  Specified by:

  getSpaceGroupXyz in interface SymmetryInterface

• newSpaceGroupPoint

  public void newSpaceGroupPoint(int i,
                                 javajs.util.P3 atom1,
                                 javajs.util.P3 atom2,
                                 int transX,
                                 int transY,
                                 int transZ,
                                 javajs.util.M4 o)

  Specified by:

  newSpaceGroupPoint in interface SymmetryInterface

• rotateAxes

  public javajs.util.V3[] rotateAxes(int iop,
                                     javajs.util.V3[] axes,
                                     javajs.util.P3 ptTemp,
                                     javajs.util.M3 mTemp)

  Specified by:

  rotateAxes in interface SymmetryInterface

• getSpaceGroupOperationCode

  public String getSpaceGroupOperationCode(int iOp)

  Specified by:

  getSpaceGroupOperationCode in interface SymmetryInterface

• setTimeReversal

  public void setTimeReversal(int op,
                              int val)

  Specified by:

  setTimeReversal in interface SymmetryInterface

• getSpinOp

  public float getSpinOp(int op)

  Specified by:

  getSpinOp in interface SymmetryInterface

• addLatticeVectors

  public boolean addLatticeVectors(javajs.util.Lst<float[]> lattvecs)

  Specified by:

  addLatticeVectors in interface SymmetryInterface

• getLatticeOp

  public int getLatticeOp()

  Specified by:

  getLatticeOp in interface SymmetryInterface

• getOperationRsVs

  public javajs.util.Matrix getOperationRsVs(int iop)

  Specified by:

  getOperationRsVs in interface SymmetryInterface

• getSiteMultiplicity

  public int getSiteMultiplicity(javajs.util.P3 pt)

  Specified by:

  getSiteMultiplicity in interface SymmetryInterface

• addOp

  public String addOp(String code,
                      javajs.util.Matrix rs,
                      javajs.util.Matrix vs,
                      javajs.util.Matrix sigma)

  Specified by:

  addOp in interface SymmetryInterface

• getMatrixFromString

  public String getMatrixFromString(String xyz,
                                    float[] rotTransMatrix,
                                    boolean allowScaling,
                                    int modDim)

  Specified by:

  getMatrixFromString in interface SymmetryInterface

• getSpaceGroupName

  public String getSpaceGroupName()

  Specified by:

  getSpaceGroupName in interface SymmetryInterface

• getSpaceGroupOperationCount

  public int getSpaceGroupOperationCount()

  Specified by:

  getSpaceGroupOperationCount in interface SymmetryInterface

• getLatticeType

  public String getLatticeType()

  Specified by:

  getLatticeType in interface SymmetryInterface

• getIntTableNumber

  public String getIntTableNumber()

  Specified by:

  getIntTableNumber in interface SymmetryInterface

• getCoordinatesAreFractional

  public boolean getCoordinatesAreFractional()

  Specified by:

  getCoordinatesAreFractional in interface SymmetryInterface

• getCellRange

  public int[] getCellRange()

  Specified by:

  getCellRange in interface SymmetryInterface

• getSymmetryInfoStr

  public String getSymmetryInfoStr()

  Specified by:

  getSymmetryInfoStr in interface SymmetryInterface

• getSymmetryOperations

  public javajs.util.M4[] getSymmetryOperations()

  Specified by:

  getSymmetryOperations in interface SymmetryInterface

• isSimple

  public boolean isSimple()

  Specified by:

  isSimple in interface SymmetryInterface

• setSymmetryInfo

  public SymmetryInterface setSymmetryInfo(int modelIndex,
                                           Map<String,Object> modelAuxiliaryInfo,
                                           float[] unitCellParams)

  Set space group and unit cell from the auxiliary info generated by the model adapter.

  Specified by:

  setSymmetryInfo in interface SymmetryInterface

• haveUnitCell

  public boolean haveUnitCell()

  Specified by:

  haveUnitCell in interface SymmetryInterface

• checkUnitCell

  public boolean checkUnitCell(SymmetryInterface uc,
                               javajs.util.P3 cell,
                               javajs.util.P3 ptTemp,
                               boolean isAbsolute)

  Specified by:

  checkUnitCell in interface SymmetryInterface

• setUnitCell

  public void setUnitCell(float[] unitCellParams,
                          boolean setRelative)

  Specified by:

  setUnitCell in interface SymmetryInterface

• unitCellEquals

  public boolean unitCellEquals(SymmetryInterface uc2)

  Specified by:

  unitCellEquals in interface SymmetryInterface

• getUnitCellState

  public String getUnitCellState()

  Specified by:

  getUnitCellState in interface SymmetryInterface

• getMoreInfo

  public javajs.util.Lst<String> getMoreInfo()

  Specified by:

  getMoreInfo in interface SymmetryInterface

• getUnitsymmetryInfo

  public String getUnitsymmetryInfo()

• initializeOrientation

  public void initializeOrientation(javajs.util.M3 mat)

  Specified by:

  initializeOrientation in interface SymmetryInterface

• unitize

  public void unitize(javajs.util.T3 ptFrac)

  Specified by:

  unitize in interface SymmetryInterface

• toUnitCell

  public void toUnitCell(javajs.util.T3 pt,
                         javajs.util.T3 offset)

  Specified by:

  toUnitCell in interface SymmetryInterface

• toSupercell

  public javajs.util.P3 toSupercell(javajs.util.P3 fpt)

  Specified by:

  toSupercell in interface SymmetryInterface

• toFractional

  public void toFractional(javajs.util.T3 pt,
                           boolean isAbsolute)

  Specified by:

  toFractional in interface SymmetryInterface

• toFractionalM

  public void toFractionalM(javajs.util.M4 m)

  Specified by:

  toFractionalM in interface SymmetryInterface

• toCartesian

  public void toCartesian(javajs.util.T3 fpt,
                          boolean ignoreOffset)

  Specified by:

  toCartesian in interface SymmetryInterface

• getUnitCellParams

  public float[] getUnitCellParams()

  Specified by:

  getUnitCellParams in interface SymmetryInterface

• getUnitCellAsArray

  public float[] getUnitCellAsArray(boolean vectorsOnly)

  Specified by:

  getUnitCellAsArray in interface SymmetryInterface

• getTensor

  public Tensor getTensor(Viewer vwr,
                          float[] parBorU)

  Specified by:

  getTensor in interface SymmetryInterface

• getUnitCellVerticesNoOffset

  public javajs.util.P3[] getUnitCellVerticesNoOffset()

  Specified by:

  getUnitCellVerticesNoOffset in interface SymmetryInterface

• getCartesianOffset

  public javajs.util.P3 getCartesianOffset()

  Specified by:

  getCartesianOffset in interface SymmetryInterface

• getFractionalOffset

  public javajs.util.P3 getFractionalOffset()

  Specified by:

  getFractionalOffset in interface SymmetryInterface

• setOffsetPt

  public void setOffsetPt(javajs.util.T3 pt)

  Specified by:

  setOffsetPt in interface SymmetryInterface

• setOffset

  public void setOffset(int nnn)

  Specified by:

  setOffset in interface SymmetryInterface

• getUnitCellMultiplier

  public javajs.util.P3 getUnitCellMultiplier()

  Specified by:

  getUnitCellMultiplier in interface SymmetryInterface

• getCanonicalCopy

  public javajs.util.P3[] getCanonicalCopy(float scale,
                                           boolean withOffset)

  Specified by:

  getCanonicalCopy in interface SymmetryInterface

• getUnitCellInfoType

  public float getUnitCellInfoType(int infoType)

  Specified by:

  getUnitCellInfoType in interface SymmetryInterface

• getUnitCellInfo

  public String getUnitCellInfo()

  Specified by:

  getUnitCellInfo in interface SymmetryInterface

• isSlab

  public boolean isSlab()

  Specified by:

  isSlab in interface SymmetryInterface

• isPolymer

  public boolean isPolymer()

  Specified by:

  isPolymer in interface SymmetryInterface

• setMinMaxLatticeParameters

  public void setMinMaxLatticeParameters(javajs.util.P3i minXYZ,
                                         javajs.util.P3i maxXYZ)

  Specified by:

  setMinMaxLatticeParameters in interface SymmetryInterface

• checkDistance

  public boolean checkDistance(javajs.util.P3 f1,
                               javajs.util.P3 f2,
                               float distance,
                               float dx,
                               int iRange,
                               int jRange,
                               int kRange,
                               javajs.util.P3 ptOffset)

  Specified by:

  checkDistance in interface SymmetryInterface

• getUnitCellVectors

  public javajs.util.P3[] getUnitCellVectors()

  Specified by:

  getUnitCellVectors in interface SymmetryInterface

• getUnitCell

  public SymmetryInterface getUnitCell(javajs.util.T3[] points,
                                       boolean setRelative,
                                       String name)

  Specified by:

  getUnitCell in interface SymmetryInterface

• isSupercell

  public boolean isSupercell()

  Specified by:

  isSupercell in interface SymmetryInterface

• notInCentroid

  public BS notInCentroid(ModelSet modelSet,
                          BS bsAtoms,
                          int[] minmax)

  Specified by:

  notInCentroid in interface SymmetryInterface

• isNotCentroid

  private boolean isNotCentroid(javajs.util.P3 center,
                                int n,
                                int[] minmax,
                                boolean centroidPacked)

• getDesc

  private SymmetryDesc getDesc(ModelSet modelSet)

• getSymmetryInfoAtom

  public Object getSymmetryInfoAtom(ModelSet modelSet,
                                    int iatom,
                                    String xyz,
                                    int op,
                                    javajs.util.P3 pt,
                                    javajs.util.P3 pt2,
                                    String id,
                                    int type,
                                    float scaleFactor,
                                    int nth)

  Specified by:

  getSymmetryInfoAtom in interface SymmetryInterface

  type - T.point, T.lattice, or T.draw, T.matrix4f, T.label, T.list, T.info, T.translation, T.axis, T.plane, T.angle, T.center

  nth - TODO

  Returns:

  a variety of object types

• getSpaceGroupInfo

  public Map<String,Object> getSpaceGroupInfo(ModelSet modelSet,
                                              String sgName,
                                              int modelIndex)

  Specified by:

  getSpaceGroupInfo in interface SymmetryInterface

• fcoord

  public String fcoord(javajs.util.T3 p)

  Specified by:

  fcoord in interface SymmetryInterface

• getV0abc

  public javajs.util.T3[] getV0abc(Object def)

  Specified by:

  getV0abc in interface SymmetryInterface

• getQuaternionRotation

  public javajs.util.Quat getQuaternionRotation(String abc)

  Specified by:

  getQuaternionRotation in interface SymmetryInterface

• getFractionalOrigin

  public javajs.util.T3 getFractionalOrigin()

  Specified by:

  getFractionalOrigin in interface SymmetryInterface

• getState

  public boolean getState(javajs.util.SB commands)

  Specified by:

  getState in interface SymmetryInterface

• getIterator

  public AtomIndexIterator getIterator(Viewer vwr,
                                       Atom atom,
                                       Atom[] atoms,
                                       BS bsAtoms,
                                       float radius)

  Specified by:

  getIterator in interface SymmetryInterface

• toFromPrimitive

  public boolean toFromPrimitive(boolean toPrimitive,
                                 char type,
                                 javajs.util.T3[] oabc)

  Specified by:

  toFromPrimitive in interface SymmetryInterface

• generateCrystalClass

  public javajs.util.Lst<javajs.util.P3> generateCrystalClass(javajs.util.P3 pt0)

  Specified by:

  generateCrystalClass in interface SymmetryInterface