acpype misses box information in inpcrd file when it contains velocities

frchalaoux / acpype

Automatically exported from code.google.com/p/acpype

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acpype misses box information in inpcrd file when it contains velocities #20

Open GoogleCodeExporter opened 8 years ago

GoogleCodeExporter commented 8 years ago

When using acpype in amb2gmx mode and the inpcrd file contains velocities,
acpype fails to notice that there is pbc information.

The culprit seems to be the line 

| if len(coords) == len(atoms) + 2:

in getAtoms.

If there are velocites actually len(coords) == len(atoms)*2 + 2

Original issue reported on code.google.com by habukuk....@googlemail.com on 25 Oct 2014 at 2:51