search

dimchris / mdanalysis

Automatically exported from code.google.com/p/mdanalysis
0 stars 0 forks source link

triclinic boxes in GRO and XTC/TRR have wrong angles #61

Closed GoogleCodeExporter closed 9 years ago

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

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

expected: (see CRYST1 in the PDB)
 array([ 80.01699829,  80.01699829,  80.01699829,  60.        ,
        60.        ,  90.        ], dtype=float32)

got:

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

The angles are mixed up, probably due to coordinates.core.triclinic_box().

(see also Issue 60 for another box issue)

Original issue reported on code.google.com by orbeckst on 14 Feb 2011 at 11:17

GoogleCodeExporter commented 9 years ago 
Fixed in r645 and test case added.
See also http://en.wikipedia.org/wiki/Lattice_constant

Original comment by orbeckst on 14 Feb 2011 at 12:07