The code.ill.fr has been recreated and upgraded with the latest version this weekend, If you encounter any problem please inform the Helpdesk.

Commit db981228 authored by Remi Perenon's avatar Remi Perenon
Browse files

LAMMPS files can have '<x,y,z>' or '<x,y,z>u' as column index for real coordinates

parent 27cede41
......@@ -306,23 +306,25 @@ class LAMMPSConverter(Converter):
self._id = keywords.index("id")
self._type = keywords.index("type")
# Field name is <x,y,z>u if real coordinates and <x,y,z>s if fractional ones
try:
self._x = keywords.index("xu")
self._y = keywords.index("yu")
self._z = keywords.index("zu")
except ValueError:
try:
self._x = keywords.index("xs")
self._y = keywords.index("ys")
self._z = keywords.index("zs")
except ValueError:
raise LAMMPSTrajectoryFileError("No coordinates could be found in the trajectory")
else:
self._fractionalCoordinates = True
else:
self._fractionalCoordinates = False
# Field name is <x,y,z> or cd ..<x,y,z>u if real coordinates and <x,y,z>s if fractional ones
self._fractionalCoordinates = False
try:
self._x = keywords.index("x")
self._y = keywords.index("y")
self._z = keywords.index("z")
except ValueError:
try:
self._x = keywords.index("xu")
self._y = keywords.index("yu")
self._z = keywords.index("zu")
except ValueError:
try:
self._x = keywords.index("xs")
self._y = keywords.index("ys")
self._z = keywords.index("zs")
self._fractionalCoordinates = True
except ValueError:
raise LAMMPSTrajectoryFileError("No coordinates could be found in the trajectory")
self._rankToName = {}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment