[Xplor-nih] posSymmPot IVM problems

[Jakob Toudahl Nielsen]

Dear all,

I am trying to calculate the structure of a symmetric multimer.

I get problems when introducing the "new style nonstrict symmetry  
term" created by "create_posSymmPot" (see code snippet below).
I use a modified version of the "gb1_rdc/refine.py" script.

from "test.py"
'''
# Set up NCS potential
from posSymmPotTools import create_PosSymmPot
psp1 = create_PosSymmPot("ncs1")
psp1.addEquivAtomSelPair("segid E and resid 1:6","segid C and resid 1:6")
psp1.addEquivAtomSelPair("segid F and resid 1:6","segid D and resid 1:6")
potList.append(psp1)
rampedParams.append( MultRamp(.0010,1.0,"potList['ncs1'].setScale(VALUE)") )
'''

output:
eigen: 2 off-diagonal elements on an intermediate tridiagonal form did  
not converge to zero.
Traceback (most recent call last):
   File "<string>", line 2, in ?
   File "/home1/jtn/xplor-nih-2.18/python/trace.py", line 180, in run
     exec cmd in dict, dict
   File "<string>", line 1, in ?
   File "test.py", line 357, in ?
     averagePotList=potList).run()
   File "/home1/jtn/xplor-nih-2.18/python/simulationTools.py", line 225, in run
     s.structLoopAction(s)
   File "test.py", line 303, in calcOneStructure
     dyn.run()
   File "/home1/jtn/xplor-nih-2.18/python/ivm.py", line 438, in run
     (done,s.stepsize_) = PublicIVM.step(s,s.stepsize());
   File "/home1/jtn/xplor-nih-2.18/python/wrappers/publicIVM.py", line  
117, in step
     def step(*args): return _publicIVM.PublicIVM_step(*args)
SystemError: xplor-nih error: eigen: 2 off-diagonal elements on an  
intermediate tridiagonal form did not converge to zero.
PyInterp::command: error executing: >execfile('test.py')<

Can you help me to find the error, switching to generic NCS term from  
the generic xplor interface produces no errors.


Furthermore, I use a distance symmetry potential. It seems to be  
impossible to set potential type to "symmetry" with:

pot.setPotType("symmetry")

Is there other ways to do this from the python interface?


thanks in advance,

Jakob



----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.