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correctly report number of constrained bonds and angles

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This commit is contained in:
Axel Kohlmeyer
2020-10-26 18:49:09 -04:00
parent d84bb54019
commit 656b7eac8b
2 changed files with 2 additions and 3 deletions
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1
src/MISC/fix_deposit.cpp
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@ -718,7 +718,6 @@ void FixDeposit::options(int narg, char **arg)
error->all(FLERR,"Illegal fix deposit command"); error->all(FLERR,"Illegal fix deposit command");
molfrac[nmol-1] = 1.0; molfrac[nmol-1] = 1.0;
iarg += nmol+1; iarg += nmol+1;
} else if (strcmp(arg[iarg],"rigid") == 0) { } else if (strcmp(arg[iarg],"rigid") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
int n = strlen(arg[iarg+1]) + 1; int n = strlen(arg[iarg+1]) + 1;

4
src/RIGID/fix_shake.cpp
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@ -2536,13 +2536,13 @@ void FixShake::stats()
auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n", auto mesg = fmt::format("SHAKE stats (type/ave/delta/count) on step {}\n",
update->ntimestep); update->ntimestep);
for (i = 1; i < nb; i++) { for (i = 1; i < nb; i++) {
const auto bcnt = b_count_all[i]; const auto bcnt = b_count_all[i]/2;
if (bcnt) if (bcnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt); b_ave_all[i]/bcnt,b_max_all[i]-b_min_all[i],bcnt);
} }
for (i = 1; i < na; i++) { for (i = 1; i < na; i++) {
const auto acnt = a_count_all[i]; const auto acnt = a_count_all[i]/3;
if (acnt) if (acnt)
mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i, mesg += fmt::format("{:>6d} {:<9.6} {:<11.6} {:>8d}\n",i,
a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt); a_ave_all[i]/acnt,a_max_all[i]-a_min_all[i],acnt);