The resolution to this issue I brought up was solved with the below code
change, thanks to Charles.
"""
I think each term will have to be dealt with separately- some will have
to be explicitly counted...
""""
Cheers,
Jurgen
/python/ diff -cw xplorPotTools.py $dir_xplor/python
*** xplorPotTools.py 2006-11-02 10:35:16.000000000 -0600
--- /big/jurgen/src/xplor-nih-2.15.0/python/xplorPotTools.py 2006-11-08
09:31:14.000000000 -0600
***************
*** 40,56 ****
pot.threshold()
xplorFilename=mktemp('xplor-violations')
xplor.fastCommand("set print %s end" % xplorFilename)
-
(rms,violations) = xplor.fastCommand(eval(cmd),
("result","violations"))
s.rmsd = float(rms)
s.violations = int(violations)
#FIX: should instead set print to its previous value
xplor.fastCommand("set print OUTPUT end" )
xplor.fastCommand("close %s end" % xplorFilename)
s.outputString += open(xplorFilename).read()
os.unlink(xplorFilename)
! pass
if s.name=='COLL':
s.outputString += "\n XPLOR term %8s analysis\n\n" % s.name
--- 40,63 ----
pot.threshold()
xplorFilename=mktemp('xplor-violations')
xplor.fastCommand("set print %s end" % xplorFilename)
(rms,violations) = xplor.fastCommand(eval(cmd),
("result","violations"))
s.rmsd = float(rms)
s.violations = int(violations)
+
#FIX: should instead set print to its previous value
xplor.fastCommand("set print OUTPUT end" )
xplor.fastCommand("close %s end" % xplorFilename)
s.outputString += open(xplorFilename).read()
os.unlink(xplorFilename)
! dictTerm={ 'CDIH': ' Total number of dihedral angle
restraints=',
! 'xx': 'yy', } # add others here.
! if dictTerm.has_key(s.name):
! for line in s.outputString.split('\n'):
! line.strip()
! if line.startswith(dictTerm[s.name]):
! s.numRestraints=int(line.split('=')[1])
! print "DEBUG: found ", s.numRestraints, " dihedral
angle restraints"
if s.name=='COLL':
s.outputString += "\n XPLOR term %8s analysis\n\n" % s.name
--
Jurgen F. Doreleijers, Ph.D.
BMRB, Univ. of Wisconsin-Madison, WI, USA
mailto:[email protected]
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