Hi Jean,
I tried to fix bug #3453452:
https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3453452&group_id=40728
What happens is that there are CIF's using a DDL2 description which
include only the HM symbol, and a "IT_coordinate_system_code" which
specifies the origin choice (e.g. "P 4/n m m:2")
I could handle that by appending ":1" or ":2" to the HM symbol,
which would work with the spacegroup implementation as alternate origin
choices are listed. But it is ugly because the ":1" extension gets stuck
with the HM symbol, and therefore remains with any format that exports
the HM symbol, so my solution (currently in svn HEAD) is not a very good
one, to say the least (it exports a wrong HM symbol in cif, pdb...)
So would it be possible for the spacegroup class to add another
member to store the IT_coordinate_system_code, and when it is either "1"
or "2", choose the correct spacegroup (already in spacegroups.txt),
while returning the correct HM symbol, without ":1" or ":2" ?
Vincent
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