Package org.jmol.symmetry
Class SpaceGroup
java.lang.Object
org.jmol.symmetry.SpaceGroup
- All Implemented Interfaces:
Cloneable
A general class to deal with Hermann-Mauguin or Hall names
Bob Hanson 9/2006
references: International Tables for Crystallography Vol. A. (2002)
http://www.iucr.org/iucr-top/cif/cifdic_html/1/cif_core.dic/Ispace_group_symop_operation_xyz.html
http://www.iucr.org/iucr-top/cif/cifdic_html/1/cif_core.dic/Isymmetry_equiv_pos_as_xyz.html
Hall symbols:
https://cci.lbl.gov/sginfo/hall_symbols.html
and
https://cci.lbl.gov/cctbx/explore_symmetry.html
(-)L [N_A^T_1] [N_A^T_2] ... [N_A^T_P] V(Nx Ny Nz)
lattice types S and T are not supported here
data table is from Syd Hall, private email, 9/4/2006,
amended using * ** to indicate nonstandard H-M symbols or full names
amended 2024.03.24 to add several ITA settings; full set of ITA settings are now encoded.
NEVER ACCESS THESE METHODS DIRECTLY! ONLY THROUGH CLASS Symmetry
-
Field Summary
Fields -
Method Summary
Modifier and TypeMethodDescriptionboolean
addLatticeVectors
(Lst<float[]> lattvecs) int
addSymmetry
(String xyz, int opId, boolean allowScaling) asString()
static SpaceGroup
createSpaceGroup
(int desiredSpaceGroupIndex, String name, Object data, int modDim) dumpInfo()
static SpaceGroup
findSpaceGroupFromXYZ
(String xyzList) int
getIndex()
toString()
-
Field Details
-
operations
-
isSSG
public boolean isSSG -
displayName
-
-
Method Details
-
createSpaceGroup
public static SpaceGroup createSpaceGroup(int desiredSpaceGroupIndex, String name, Object data, int modDim) -
getItaIndex
-
getIndex
public int getIndex() -
addSymmetry
- Parameters:
xyz
-opId
- generally 0; -1 for subsystemsallowScaling
- generally false; true for subsystems- Returns:
- index
-
findSpaceGroupFromXYZ
-
dumpInfo
- Returns:
- detailed information
-
toString
-
asString
-
getDisplayName
-
addLatticeVectors
- Parameters:
lattvecs
- could be magnetic centering, in which case there is an additional lattice parameter that is time reversal- Returns:
- true if successful
-