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dimchris / mdanalysis

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concatenate coordinate files into DCD trajectory #81

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
""" below full_pdb.dcd is ok
from MDAnalysis import *
a=Universe("gct-faf-nmr_solv.ions.octa.psf",["gct-faf-nmr_dyna_200.pdb","gct-faf
-nmr_dyna_300.pdb"], permissive=False)
A=Writer("full_pdb.dcd",a.atoms.numberOfAtoms())
for ts in a.trajectory:
    A.write(a)
A.close()

""" below full_crd.dcd is not ok
from MDAnalysis import *
b=Universe("gct-faf-nmr_solv.ions.octa.psf",["gct-faf-nmr_dyna_200.crd","gct-faf
-nmr_dyna_300.crd"])
B=Writer("full_crd.dcd",b.atoms.numberOfAtoms())
for ts in b.trajectory:
    B.write(b)
B.close()

What is the expected output? What do you see instead?
I expected a DCD traj file from two coordinate files, one set in PDB format, 
the other set in CHARMM card file.

What version of the product are you using? On what operating system?
MDAnalysis 0.7.4 on Mac OS X (Lion)

Please provide any additional information below.
files used in the code above are in the attachment

Original issue reported on code.google.com by mumuwe...@gmail.com on 4 Nov 2011 at 8:03

Attachments:

GoogleCodeExporter commented 9 years ago 
This issue was closed by revision r914.

Original comment by orbeckst on 4 Nov 2011 at 10:21

GoogleCodeExporter commented 9 years ago 
Many thanks for the report. I think I fixed it in r914. This turned out to be a 
4-year old oversight... 

Please get the latest version from subversion for the fixed code.

Thanks again for reporting!

Original comment by orbeckst on 4 Nov 2011 at 10:23

GoogleCodeExporter commented 9 years ago 
removed attachment (not needed anymore)

Original comment by orbeckst on 5 Nov 2011 at 11:30