[cctbxbb] proposal to remove iotbx.shelx.from_ins

Mirko Scholz mscholz5 at gwdg.de
Mon Jun 11 10:45:57 PDT 2012


Hello,

since I am new here it seems an odd proposal, but could you not remove
iotbx.shelx.from_ins.from_ins since its functionality is covered much
better by xray.structure.from_shelx (at least it seems to me).  The
following is roughly identical with the first statement being inaccurate
(anisotropic vs isotropic displacements parameters) and wrong
(structures containing disorder) 

xs0 = iotbx.shelx.from_ins.from_ins(file_name='foo.ins')
fc0 = xs0.structure_factors(d_min=0.7, algorithm='direct').f_calc()

xs1 = cctbx.xray.structure.from_shelx(file=open('foo.ins'))
fc1 = xs1.structure_factors(d_min=0.7, algorithm='direct').f_calc()

As someone who (seldom) uses cctbx I stumbled first over
iotbx.shelx.from_ins and only noticed after a while that it does not
handle disorder properly (problem is in ins_record.if_10_added).

from_ins is used only here

./iotbx/command_line/emma.py
./cctbx/adp_restraints/tst_ext.py

Where it should be possible to substitute it though I have not tested
it.

Cordially 

Mirko Scholz



More information about the cctbxbb mailing list