On Thursday 06 of February 2014 11:15:42 Atsushi Togo wrote: > Dear Jure, > > A) OK. Thanks. > B) I'm fine to make a spglib interface to access the database. I will > work on that. Then, even if you have database, the design of GUI would > be e not easy. At least the designer should know the basic of > crystallography, then you have to very restrict the possible inputs of > lattice parameters and atomic positions to the standard settings. Most > users don't know those crystallographic standard, so if you offer too > much freedoms to users, you may get a lot of questions from those > users. If you ignore crystallographic definitions and conventions, the > computer program breaks down mathematically.
I agree completely. But, IMHO as a beginner, having buttons to push and see what happens is the best way to learn. But there is no rush, fixing bugs is more important. For now, I wish simply to allow the user to choose the spacegroup using the Hall symbol, which is better than the current Set Spacegroup dialog. Is it OK with you if I use spgdb_get_spacegroup_type() directly to get the list of Hall symbols? > C) My English skill is not enough to understand that you wrote. Hall > symbol proposes possible sets of symmetry operations with respect to > the choices of standard origins and axes. What I meant was, for > example No. 5 shown below, that there are 9 different ways to > represent it and you can recover 9 different sets of symmetry > operations from those Hall symbols following information of tables in > http://cci.lbl.gov/sginfo/hall_symbols.html , i.e. Hall symbols are > very condensed way to represent matrix representations, and those > tables are just necessary to recover the matrix representations > following the recipe but not to generate the matrix representations by > multiplying all the information in the tables. But for P1, there is > only one. > > 5:b1 C 1 2 1 C 2y > 5:b2 A 1 2 1 A 2y > 5:b3 I 1 2 1 I 2y > 5:c1 A 1 1 2 A 2 > 5:c2 B 1 1 2 B 2 > 5:c3 I 1 1 2 I 2 > 5:a1 B 2 1 1 B 2x > 5:a2 C 2 1 1 C 2x > 5:a3 I 2 1 1 I 2x Thank you for clarifying. Regards, Jure ------------------------------------------------------------------------------ Managing the Performance of Cloud-Based Applications Take advantage of what the Cloud has to offer - Avoid Common Pitfalls. Read the Whitepaper. http://pubads.g.doubleclick.net/gampad/clk?id=121051231&iu=/4140/ostg.clktrk _______________________________________________ Avogadro-devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/avogadro-devel
