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Commit 2e716547 authored by eric pellegrini's avatar eric pellegrini

raise an error when none or more than atom matches the mass stored in the LAMMPS config file

parent e5f2828c
......@@ -100,7 +100,12 @@ class LAMMPSConfigFile(dict):
for j in range(1, self["n_atom_types"]+1):
idx, mass = lines[i+j].strip().split()
el = ELEMENTS.match_numeric_property("atomic_weight", float(mass), tolerance=1.0e-3)
tolerance = 1.0e-3
idx = int(idx)
mass = float(mass)
el = ELEMENTS.match_numeric_property("atomic_weight", mass, tolerance=tolerance)
if len(el) != 1:
raise LAMMPSConfigFileError("The atom %d with defined mass %f could not be assigned with a tolerance of %f. Please modify the mass in the config file to comply with MDANSE internal database" % (idx,mass,tolerance))
self["elements"][idx] = el[0]
m = re.match("^bonds$",line, re.I)
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