STRUCTURE RELATIONS & COMPSTRU
11/2011: In the STRUCTURE RELATIONS tool, the translational parts of the elements of the Euclidean Normalizers were not being taken into account properly, resulting in identical transformations appearing as separate cases. This was also affecting the COMPSTRU tool, such that, for very specific cases there was the possibility of crashing the program.
SYMMODES & AMPLIMODES
11/2011: A bug related to the determination of the associated symmetry modes for -very- specific cases has been fixed.
TRANSTRU
11/2011: As TRANSTRU accepted the structure data only in standard choices for the Space Group Settings, this led to some difficulties for the users who had their data in non-standard settings, such as the rhombohedral unit cell for R space groups. Even though one can transform/convert their structural data using the SETSTRU tool, nevertheless an automatic conversion for the R space groups settings from rhombohedral to hexagonal settings have been implemented.
STRUCTURE RELATIONS
10/2011: In a case reported by V. Kahlenberg, it was observed that, in the selection of the compatible transformation matrices, there wasn't any concern about the handedness of the transformation matrix, that is, transformation matrices with negative determinants were also considered.
This problem was fixed by -if applicable- choosing a convenient Euclidean normalizer element.
STRUCTURE RELATIONS
09/2011: Given two structures related by group-subgroup relations, STRUCTURE RELATIONS derives the compatible transformation matrices relating the high symmetry structure to the low symmetry structure.
The transformation matrix connecting the group-subgroup related structures is calculated by first finding a compatible affine normalizer with respect to the lattice parameters and possible transformation matrixes for the given group-subgroup fetched from the database.
Once the lattice-compatible transformation is derived, the Euclidean normalizers of the subgroup are applied to find the most suitable transformation, this time also taking into account the atomic positions.
PSEUDO
09/2011: Upon finishing a search for the compatible high symmetry structures, PSEUDO now offers an option to easily follow up the constructed high symmetry structures, taking them as input and proceed further.
It also presents links to visualize these structures and to download them in the CIF file format.
COMPSTRU
07/2011: New version of the program COMPSTRU.
KVEC
07/2011: New figures and tables for unique axis b setting in monoclinic space groups.
MINSUP
07/2011: New version of the program MINSUP for monoclinic and triclinic space groups. There is a new option for monoclinic and triclinic space groups for the calculation of minimal isomorphic supergroups of index higher than 7.
MAXSUB, CELLSUB, SUBGROUPGRAPH & HERMANN
2-2006: The subgroups suite for space groups now works with tetragonal and hexagonal maximal isomorphic subgroups of indices 5 and 7. Now index factorizations like 14, 20 or 21 are available from the subgroups programs.
NORMALIZER & WYCKSETS
2-2006: Updated version of NORMALIZER & WYCKSETS programs. Added Euclidean/Affine normalizers symbols and table of Wyckoff Sets in main form.
HERMANN
1-2006: Added t-index and k-index information and group-subgroup relation type. Link to COSETS program.
COSETS
1-2006: New program for the coset decomposition of a group-subgroup pair
COMMONSUBS
11-2005: New program for calculating common subgroups for several space groups
COMMONSUBS
11-2005: New interfaces for obtaining common subgroups of two space groups
CELLSUB
10-2005: New options for filtering outbut by point group, crystal system or centering. Also available on CELLSUPER
CELLSUPER
10-2005: New program for obtaining lists of supergroups for a given k-index
History