raiseLAMMPSConfigFileError("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))
raiseLAMMPSConfigFileError("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,self._tolerance))
elifnElements>1:
raiseLAMMPSConfigFileError("The atoms %s of MDANSE database matches the mass %f with a tolerance of %f. Please modify the mass in the config file to comply with MDANSE internal database"%(el,mass,self._tolerance))
else:
self["elements"][idx]=el[0]
m=re.match("^bonds$",line,re.I)
ifm:
...
...
@@ -132,6 +137,7 @@ class LAMMPSConverter(Converter):