Charlie Bond wrote:
> Hi,
>
> I can't get coot to write out an ins file for shexl refinement if I've
> read in a pdb file. Hopefully it's me being an idiot. Any enlightenment
> gratefully received. (I looked in the FAQ and the archives to no avail).
>
> Here's an edited transcript:
> charlie >//mnt/px/software/src/coot/bin/coot
> current_exe_dir is //mnt/px/software/src/coot/bin
> COOT_PREFIX is //mnt/px/software/src/coot
> ...
> Reading coordinate file: /home/charlie/thio/thiorth/foo.pdb
> PDB file /home/charlie/thio/thiorth/foo.pdb has been read.
> Spacegroup: P 43 21 2
> Cell: 28.6 28.6 26.18 90 90 90
> Symmetry available for this molecule
> Checking chains for NCS...
> Molecule 0 read successfully
> **HERE I DO Calculate->Scripting (write-shelx-ins-file 0 "foo.ins")**
> DEBUG ShelxIns title:
> DEBUG ShelxIns filled_flag: 0
> DEBUG ShelxIns : have_cell_flag: 0
> DEBUG ShelxIns : cell Cell ( 0, 0, 0, 0, 0, 0)
> DEBUG ShelxIns : sfac size 0
> DEBUG ShelxIns : unit size 0
> DEBUG ShelxIns : defs size 0
> DEBUG ShelxIns : fvars size 0
> DEBUG ShelxIns : pre_atom_lines.size() 0
> DEBUG ShelxIns : post_atom_lines.size() 0
> ERROR transfering afix back
> ERROR transfering afix back
> ... repeated ~50 times
> WARNING:: no cell available... failure to write ins file.
Yes, that is a bug[1].
However, even if it wasn't, you'd still get only "rudimentary" output
file - lacking SHELXL restraints and many other keywords.
I understood that SHELXPRO was the approved way to convert PDB files to
SHELXL .ins files.
Paul.
[1] Thanks for the report. I'll schedule a fix for 0.5.
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