Author: bugman
Date: Tue Jan 20 16:36:43 2009
New Revision: 8551
URL: http://svn.gna.org/viewcvs/relax?rev=8551&view=rev
Log:
Fixes for the create_run() and execute() functions for the new structural data
design.
Modified:
branches/multi_structure/generic_fns/palmer.py
Modified: branches/multi_structure/generic_fns/palmer.py
URL:
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/palmer.py?rev=8551&r1=8550&r2=8551&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/palmer.py (original)
+++ branches/multi_structure/generic_fns/palmer.py Tue Jan 20 16:36:43 2009
@@ -495,9 +495,10 @@
file.write("#! /bin/sh\n")
file.write(binary + " -i mfin -d mfdata -p mfpar -m mfmodel -o mfout -e
out")
if cdp.diff_tensor.type != 'sphere':
- # Copy the pdb file to the model directory so there are no problems
with the existance of *.rotate files.
- system('cp ' + cdp.structure.path[0] + sep + cdp.structure.file[0] + '
' + dir)
- file.write(" -s " + cdp.structure.file[0])
+ # Copy the first pdb file to the model directory so there are no
problems with the existance of *.rotate files.
+ mol = cdp.structure.structural_data[0].mol[0]
+ system('cp ' + mol.file_path + sep + mol.file_name + ' ' + dir)
+ file.write(" -s " + mol.file_name)
file.write("\n")
@@ -552,7 +553,7 @@
# Test if the 'PDB' input file exists.
if cdp.diff_tensor.type != 'sphere':
- pdb = cdp.structure.file[0]
+ pdb = cdp.structure.structural_data[0].mol[0].file_name
if not access(pdb, F_OK):
raise RelaxFileError, ('PDB', pdb)
else:
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