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Hello Justin--
>
> (1) I am able to integrate Alex Grishaev's HBDB potential using initHBDB
> in the python interface. Is there a way to include the HBDB potential
> information in the reported structure? In the regular xplor interface,
> this is done by issuing this command :
>
> hbdb print end
Please apply the patch below to python/xplorPotTools.py and let me know
if it does what you want.
>
> (2) I am able to modify the HBDB parameters in initHBDB function in
> protocol.py. Is there a way to change these parameters through the
> python interface of a run script instead?
Which parameters would you like to change? I'd like to have all the
commonly-changed parameters in the argument list to initHBDB.
best regards--
Charles
*** python/xplorPotTools.py 2008-09-09 16:25:44 +0000
- --- python/xplorPotTools.py 2008-10-10 15:37:06 +0000
***************
*** 95,100 ****
- --- 95,114 ----
os.unlink(xplorFilename)
pass
+ if s.name=='HBDB':
+ s.outputString += "\n XPLOR term %8s \n\n" % s.name
+
+ xplorFilename=mktemp('xplor-violations')
+ xSim.fastCommand("set print %s end" % xplorFilename)
+
+ xSim.fastCommand("HBDB")
+
+ xSim.fastCommand("set print $prev_print_file end" )
+ xSim.fastCommand("close %s end" % xplorFilename)
+ s.outputString += open(xplorFilename).read()
+ os.unlink(xplorFilename)
+ pass
+
xSim.enableOutput(outputState)
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