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dimchris / mdanalysis

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PrimitivePDBReader supplies wrong CRYST1 unitcell dimensions #60

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. import MDAnalysis; from MDAnalysis.tests.datafiles import PDB
2. u = MDAnalysis.Universe(PDB)
3. print u.coord.dimensions

What is the expected output? What do you see instead?

expected:
 array([ 80.01699829,  80.01699829,  80.01699829,  60.        ,
        60.        ,  90.        ], dtype=float32)

seen:
 array([ 80.01699829,  80.01699829,  90.        ,  80.01699829,
        60.        ,  60.        ], dtype=float32)

C and alpha are mixed up because the DCD Timestep object is used.

Original issue reported on code.google.com by orbeckst on 14 Feb 2011 at 10:54

GoogleCodeExporter commented 9 years ago 
Fixed in r645 and test case added.

Original comment by orbeckst on 14 Feb 2011 at 12:08