Thanks Paul, that works now and is very helpful for the case I needed it for.
Another minor bug - in r4978 and r4980 (Bill Scott’s standalone running on Mac OS X 10.92), when I auto-load an MTZ containing a difference map (either directly or from the EDS), the difference map is displayed as a regular map (all in green). When I manually set it as a difference map it works fine subsequently. Oliver. On Mar 21, 2014, at 5:55 AM, Paul Emsley <[email protected]> wrote: > On 20/03/14 02:34, Oliver Clarke wrote: >> Hi all, >> >> I am getting the following error when trying to invert a chiral center in >> certain specific molecules, for example glycerol 3 phosphate (or any >> substituted glycerol I’ve tried so far): >> >> In /Library/Coot/share/guile/1.8/gtk-2.0/gtk.scm: >> 147: 0* [apply #<procedure #f ()> ()] >> In unknown file: >> ?: 1 [#<procedure #f ()>] >> In /Library/Coot/share/coot/scheme/coot-utils.scm: >> ... >> 3187: 2 (let* ((new-mol #)) (let* (#) (if chem-comp #)) ...) >> 3204: 3* [set-monomer-restraints #f (# # # # ...)] >> /Library/Coot/share/coot/scheme/coot-utils.scm:3204:28: In procedure >> SWIG_Guile_scm2newstr in expression (set-monomer-restraints new-residue-name >> restraints): >> /Library/Coot/share/coot/scheme/coot-utils.scm:3204:28: Wrong type argument >> in position 1: #f >> >> Invert chiral center seems to work on other chiral centers, just not this >> particular one. >> >> Incidentally, is there any way to specify the absolute stereochemistry at a >> given center when using ligand builder/lidia to generate a new ligand? > > Hi Oliver, > > Thanks. I'd make a logic slip and the failing case was when the starting > residue name started with a number. Fixed in revision 4980. > > Paul.
