Re: [COOT] error saving coordinates in Shelx format

2010-03-23 Thread Derek Logan
If it helps at all, one of my postdocs is running the 64-bit Mac version and he 
says there is no problem there...
/Derek

On Mar 23, 2010, week13, at 1:42, Paul Emsley wrote:

 Alice Dawson wrote:
 I'm running Coot 0.6.1  on a Mac (running 10.5.8), installed via Fink.
 
 I'm running some Shelx refinements. When I try to save the coordinates  
 (as a .ins, from a .res that I read in) I get this error
 
 (first-coords-imol)
 (first-unsaved-coords-imol)
 INFO:: Setting fileselection with file: benz32_bind-coot-0.ins
 save coordinates for molecule 0 to file /Users/axdawson/work/ptr1/ 
 Coord_submission/pemet/benz32_bind-coot-0.ins
 /sw/bin/coot: line 5: 26481 Bus error   /sw/bin/coot-real  
 $@
 
 This happens even when I make no changes to the coordinates before  
 trying to save. It doesn't happen with pdb format coordinates. Any  
 ideas?
 
 
 Dear Alice,
 
 I think that this is the same problem that Derek Logan complained about 
 recently.  I did investigate the problem and it seemed to result from 
 setting the precision or other output format specifiers for the floating 
 point numbers in the .ins file.  I don't know why Coot on a Mac should 
 do this - I suspect a Mac problem rather than a Coot problem.
 
 I have patched things up in the pre-release to not crash on writing the 
 .ins file - but that doesn't help a great deal because the resulting 
 .ins file is empty.
 
 Real solution still pending.  I'm hoping the Bill and I can find some 
 time to bash on it soon.
 
 Paul.


Re: [COOT] error saving coordinates in Shelx format

2010-03-22 Thread Paul Emsley

Alice Dawson wrote:

I'm running Coot 0.6.1  on a Mac (running 10.5.8), installed via Fink.

I'm running some Shelx refinements. When I try to save the coordinates  
(as a .ins, from a .res that I read in) I get this error


(first-coords-imol)
(first-unsaved-coords-imol)
INFO:: Setting fileselection with file: benz32_bind-coot-0.ins
save coordinates for molecule 0 to file /Users/axdawson/work/ptr1/ 
Coord_submission/pemet/benz32_bind-coot-0.ins
/sw/bin/coot: line 5: 26481 Bus error   /sw/bin/coot-real  
$@


This happens even when I make no changes to the coordinates before  
trying to save. It doesn't happen with pdb format coordinates. Any  
ideas?
  


Dear Alice,

I think that this is the same problem that Derek Logan complained about 
recently.  I did investigate the problem and it seemed to result from 
setting the precision or other output format specifiers for the floating 
point numbers in the .ins file.  I don't know why Coot on a Mac should 
do this - I suspect a Mac problem rather than a Coot problem.


I have patched things up in the pre-release to not crash on writing the 
.ins file - but that doesn't help a great deal because the resulting 
.ins file is empty.


Real solution still pending.  I'm hoping the Bill and I can find some 
time to bash on it soon.


Paul.