Hi there,
I am trying to retrieve energies calculated by gmx in python code. It sounds
that I could use xdrlib if only I could understand how gmx data were packed
in the edr file.
For example, I am doing this:
import xdrlib
In: f = open('aogAAA.edr').read()
In: data = xdrlib.Unpacker(f)
In: repr(data.unpack_string())
Out:
"'\\x00\\x00\\x00\\x04Bond\\x00\\x00\\x00\\x05Angle\\x00\\x00\\x00\\x00\\x00\\x00\\x0bProper
Dih.\\x00'"
# what?
In: repr(data.unpack_string())
Out: "'Ryckaert-Bell.'"
# hum, sounds better, but to get the type of data associated?
# a guess
In: data.unpack_float()
Out: 5.605193857299268e-45
# Ok, what that means?
Any help here would be appreciated.
Many thanks,
Alan
--
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
>>http://www.bio.cam.ac.uk/~awd28<<
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