Hi all,
How can I get the total number of dihedral angle restraints in xplor python
interface?
I tried:
protocol.initDihedrals(file,useDefaults=0)
cdih=XplorPot('CDIH')
potList.append( cdih )
restraintCount = restraints.count("assi")
restraintCountInternal = cdih.numRestraints()
print "Read ", restraintCountInternal, " out of ", restraintCount," CDIH
restraints from file:", file
Gives me:
Read -1 out of 29 CDIH restraints from file: 1xxx_xplor_dihedral.tbl
In other words, the cdih object hasn't got the number of restraints
initialized as I would have expected from an example I saw in anneal.py for
NOEs. The dihedral restraints were actually read by xplor as I checked with
"print thre=0 dihe"
Cheers,
Jurgen
--
Jurgen F. Doreleijers, Ph.D.
BMRB, Univ. of Wisconsin-Madison, WI, USA
mailto:[email protected]
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