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additional molecule templates sanity-check 

thanks to Sagar Patil for report
This commit is contained in:
jrgissing 2018-11-01 01:26:12 -06:00
parent b67e54dd7d
commit 0c7c344e19
1 changed files with 3 additions and 0 deletions
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3
src/USER-MISC/fix_bond_react.cpp
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@ -279,6 +279,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
open(files[i]);
onemol = atom->molecules[unreacted_mol[i]];
twomol = atom->molecules[reacted_mol[i]];
if (onemol->natoms != twomol->natoms)
error->all(FLERR,"Post-reacted template must contain the same "
"number of atoms as the pre-reacted template");
get_molxspecials();
read(i);
fclose(fp);