[MMTK] How to add frames to a trajectory object?

Jose Borreguero borreguero at gmail.com
Wed Oct 15 14:39:03 UTC 2008


Dear MMTK users,

I want to write a converter from amber7-10 ASCII trajectory file to mmtk
trajectory netCDF file.

I created a universe and trajectory objects:
*universe=InfiniteUniverse()
trj=Trajectory(universe, outfile, "w", message, block_size=1)*

For every snapshot of the system, I have  numpy arrays for coordinates,
velocities, and periodic boundary conditions, all the neccessary info to
create a frame object, if such a thing exists in MMTK.
I am not familiar with Trajectory objects so I ignore how to insert the
frames. Could anybody point me where to start looking in the code, please ?

-- 
Jose M. Borreguero
Postdoctoral Associate
Oak Ridge National Laboratory
P.O. Box 2008, M.S. 6164
Oak Ridge, TN 37831
phone: 865-241-3071 fax: 865-576-5491
Email: borreguerojm at ornl.gov
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