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update error checks

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This commit is contained in:
jrgissing
2023-06-13 21:25:58 -04:00
parent 14a27e98c9
commit 03b25dcbaa
1 changed files with 10 additions and 9 deletions
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19
src/REACTION/fix_bond_react.cpp
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@ -391,8 +391,11 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
"'rescale_charges' has too few arguments");
if (strcmp(arg[iarg+1],"no") == 0) rescale_charges_flag[rxn] = 0; //default
else if (strcmp(arg[iarg+1],"yes") == 0) {
if (!atom->q_flag) error->all(FLERR,"Illegal fix bond/react command: "
"cannot use 'rescale_charges' without atomic charges enabled");
if (!atom->q_flag) error->all(FLERR,"Illegal fix bond/react command: cannot use "
"'rescale_charges' without atomic charges enabled");
twomol = atom->molecules[reacted_mol[rxn]];
if (!twomol->qflag) error->all(FLERR,"Illegal fix bond/react command: cannot use "
"'rescale_charges' without Charges section in post-reaction template");
rescale_charges_flag[rxn] = 1; // overloaded below to also indicate number of atoms to update
rescale_charges_anyflag = 1;
cuff = 2; // index shift for extra values carried around by mega_gloves
@ -497,13 +500,11 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
if (rescale_charges_flag[myrxn]) {
rescale_charges_flag[myrxn] = 0; // will now store number of updated atoms
twomol = atom->molecules[reacted_mol[myrxn]];
if (twomol->qflag) {
for (int j = 0; j < twomol->natoms; j++) {
int jj = equivalences[j][1][myrxn]-1;
if (custom_charges[jj][myrxn] == 1 && delete_atoms[jj][myrxn] == 0) {
mol_total_charge[myrxn] += twomol->q[j];
rescale_charges_flag[myrxn]++;
}
for (int j = 0; j < twomol->natoms; j++) {
int jj = equivalences[j][1][myrxn]-1;
if (custom_charges[jj][myrxn] == 1 && delete_atoms[jj][myrxn] == 0) {
mol_total_charge[myrxn] += twomol->q[j];
rescale_charges_flag[myrxn]++;
}
}
}