unitcell dimensions wrong for xtc/trr

[GoogleCodeExporter]

What steps will reproduce the problem?
1. from MDAnalysis import *; from MDAnalysis.tests.datafiles import *
2. c = Universe(GRO,XTC)
3. c.trajectory.ts.dimensions

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

Should be:

array([ 80.01700592,  80.01700592,  80.01700592,  90.        ,
        59.99999237,  59.99999237], dtype=float32)

e.g. cf PDB:

adk_oplsaa.pdb:CRYST1   80.017   80.017   80.017  60.00  60.00  90.00 P 1       
    1

But instead we get:

array([ 89.46173096,  89.46173096,  56.58056259,  78.46302795,
        63.43494034,  63.43494034], dtype=float32)

Original issue reported on code.google.com by orbeckst on 29 Jun 2010 at 9:15

[GoogleCodeExporter]

fixed in r338 and test cases added

Original comment by orbeckst on 30 Jun 2010 at 1:31

• Changed state: Verified

[GoogleCodeExporter]

Note that if you only used orthorhombic boxes then you were not affected by 
this bug: The transpose of the orthorhombic box vectors is the same as the 
original box.

Original comment by orbeckst on 30 Jun 2010 at 9:56

[GoogleCodeExporter]

oops, angles still wrong, see Issue 61

Original comment by orbeckst on 14 Feb 2011 at 11:47