Dear Jure,
I pushed spglib (beta) version 1.6.0 to
https://github.com/atztogo/spglib/releases with
spg_get_spacegroup_type function.
I'm wondering how to access the database. Inside spglib, I defined
Hall symbol index, just counting from 1 to 530, by the order found at
http://pmsl.planet.sci.kobe-u.ac.jp/~seto/?page_id=37&lang=en (serial
No. column), but I'm not sure this is general definition or not.
Though I think you can guess, I write here shortly the usage (the
following is found in example/example.c)
static void test_spg_get_spacegroup_type(void)
{
SpglibSpacegroupType spgtype;
spgtype = spg_get_spacegroup_type(446);
printf("*** Example of spg_get_spacegroup_type ***:\n");
printf("Number: %d\n", spgtype.number);
printf("Schoenflies: %s\n", spgtype.schoenflies);
printf("International: %s\n", spgtype.international);
printf("International: %s\n", spgtype.international_full);
printf("International: %s\n", spgtype.international_short);
printf("Hall symbol: %s\n", spgtype.hall_symbol);
}
I hope I succeeded to remove space padding in symbols and to replace =
by " in Hall symbol as you requested.
Best regards,
Togo
On Thu, Feb 6, 2014 at 5:26 PM, Jure Varlec <[email protected]> wrote:
> 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
>
>
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--
Atsushi Togo
http://atztogo.github.com/
[email protected]
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