[Xplor-nih] xplor-nih-2.9.7 ivm.setPos() question

[Thomas Asbury]

Hi -

I have upgraded to 2.9.7 from 2.9.1 with relatively few problems.
I am on a Linux 2.4.27-1-686-smp kernel.

First  - a minor point:

The testDist scripts work, but give incorrect output I get the following 
2 lines
in my output files instead of one when running the runTests script:

/data/tasbu/proj/src/xplor-nih-2.9.7/test/bin.Linux_2.4_i686
                      XPLOR-NIH version 2.9.7

is at the top of all my output files.
Not sure why there is a path before the XPLOR_NIH bit - but it does mess 
up your parsing
for comparing outputs.

The more important issue is the I was using a modified version of your 
monteCarlo.py code.
I am now getting a different behavior. The general flow is:

set initial internal coordinates
while not done:
   set internal coordinates ( random_ics )
   evaulate energy
   if not acccepted:
             reset internal coordinates to inital values

That worked fine in xplor-nih.2.9.1 but now I cannot reset the ics as I 
did before - it seems that
the atom positions never get reset to the original positions. Do you see 
any reason why

oldCoords = s . pos()
s . setPos ( newCoords )
s . getEnergy()
s . setPos ( oldCoords )

would not re-establish the old positions? Is there something else that 
now needs to be reset?

Thanks for your help -
Tom