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programming style and format updates

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This commit is contained in:
Axel Kohlmeyer
2022-04-12 22:52:07 -04:00
parent 467cae9436
commit ef4e41d2a2
28 changed files with 580 additions and 787 deletions
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16
src/REACTION/fix_bond_react.cpp
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@ -3111,9 +3111,9 @@ void FixBondReact::update_everything()
if (n_histories > 0)
for (auto &ihistory: histories) {
for (int n = 0; n < num_bond[atom->map(update_mega_glove[jj+1][i])]; n++)
((FixBondHistory *) ihistory)->cache_history(atom->map(update_mega_glove[jj+1][i]), n);
dynamic_cast<FixBondHistory *>(ihistory)->cache_history(atom->map(update_mega_glove[jj+1][i]), n);
for (int n = 0; n < num_bond[atom->map(update_mega_glove[jj+1][i])]; n++)
((FixBondHistory *) ihistory)->delete_history(atom->map(update_mega_glove[jj+1][i]), 0);
dynamic_cast<FixBondHistory *>(ihistory)->delete_history(atom->map(update_mega_glove[jj+1][i]), 0);
}
num_bond[atom->map(update_mega_glove[jj+1][i])] = 0;
}
@ -3125,17 +3125,17 @@ void FixBondReact::update_everything()
// Cache history information, shift history, then delete final element
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->cache_history(atom->map(update_mega_glove[jj+1][i]), p);
dynamic_cast<FixBondHistory *>(ihistory)->cache_history(atom->map(update_mega_glove[jj+1][i]), p);
for (int m = p; m < num_bond[atom->map(update_mega_glove[jj+1][i])]-1; m++) {
bond_type[atom->map(update_mega_glove[jj+1][i])][m] = bond_type[atom->map(update_mega_glove[jj+1][i])][m+1];
bond_atom[atom->map(update_mega_glove[jj+1][i])][m] = bond_atom[atom->map(update_mega_glove[jj+1][i])][m+1];
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->shift_history(atom->map(update_mega_glove[jj+1][i]),m,m+1);
dynamic_cast<FixBondHistory *>(ihistory)->shift_history(atom->map(update_mega_glove[jj+1][i]),m,m+1);
}
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->delete_history(atom->map(update_mega_glove[jj+1][i]),
dynamic_cast<FixBondHistory *>(ihistory)->delete_history(atom->map(update_mega_glove[jj+1][i]),
num_bond[atom->map(update_mega_glove[jj+1][i])]-1);
num_bond[atom->map(update_mega_glove[jj+1][i])]--;
delta_bonds--;
@ -3158,7 +3158,7 @@ void FixBondReact::update_everything()
// Check cached history data to see if bond regenerated
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), p);
dynamic_cast<FixBondHistory *>(ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), p);
}
}
if (landlocked_atoms[j][rxnID] == 0) {
@ -3170,7 +3170,7 @@ void FixBondReact::update_everything()
// Check cached history data to see if bond regenerated
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), insert_num);
dynamic_cast<FixBondHistory *>(ihistory)->check_cache(atom->map(update_mega_glove[jj+1][i]), insert_num);
num_bond[atom->map(update_mega_glove[jj+1][i])]++;
if (num_bond[atom->map(update_mega_glove[jj+1][i])] > atom->bond_per_atom)
error->one(FLERR,"Bond/react topology/atom exceed system topology/atom");
@ -3184,7 +3184,7 @@ void FixBondReact::update_everything()
if (n_histories > 0)
for (auto &ihistory: histories)
((FixBondHistory *) ihistory)->clear_cache();
dynamic_cast<FixBondHistory *>(ihistory)->clear_cache();
// Angles! First let's delete all angle info:
if (force->angle && twomol->angleflag) {