))
{
OBPairData *label = dynamic_castOBPairData *
(atom-GetData(_atom_site_label));
cout label-GetValue()endl;
}
Incidentally, a lot more cif data could be transferred that way now
that I know how to use the OBPairData API...
Best regards,
Vincent
--
Vincent Favre
Le 07/01/2012 13:16, N David Brown a écrit :
I suppose we should ask: are there other chemical formats supported by
OB which contain identifier labels for the atoms, and if so which
property do those format parsers store the label in? It makes sense to
adhere to convention, i.e. we should use
Hi,
OK, I've added some code in order to strip the origin extension(:1 or
:2) from the HM symbol when writing using the cif, mmcif and pdb formats.
The only issue is for pdb files - since they do not include the
origin choice, the Hall symbol or the list of transforms, they will
Hi Jean,
I tried to fix bug #3453452:
https://sourceforge.net/tracker/?func=detailatid=428740aid=3453452group_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
Hi,
OK, I found a way to fix this, though the mysteries of tellg() and
seekg() in istream still elude me...
= I've commited to SVN the new cifformat.cpp which seems to be able to
read CIF files with multiple molecules in separate data_ blocks.
I did not extensively test this, just
Bonsoir Jean,
I've just committed a few changes for the cif import, in order to
correctly assign *missing* unit cell values when reading a CIF file,
depending on the spacegroup (the code I committed a few weeks ago always
defaulted to 90° for missing angle values, which would be wrong
are the lattice parameters - the
rest should be derived. If the atoms are rotated, there should be an
orientation matrix, so that the orthonormal coordinates are given by:
(xyz)_ortho = U B (xyz)_frac
--
Vincent Favre-Nicolin
CEA / INAC http://inac.cea.fr
