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more use of fmtlib and std::string

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This commit is contained in:
Axel Kohlmeyer
2020-06-25 21:32:30 -04:00
parent 4816c5c7cc
commit e4a3a518f7
12 changed files with 94 additions and 162 deletions
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33
src/pair_table.cpp
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@ -116,37 +116,28 @@ void PairTable::compute(int eflag, int vflag)
if (rsq < cutsq[itype][jtype]) {
tb = &tables[tabindex[itype][jtype]];
if (rsq < tb->innersq) {
sprintf(estr,"Pair distance < table inner cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
if (rsq < tb->innersq)
error->one(FLERR,fmt::format("Pair distance < table inner cutoff: "
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
if (tabstyle == LOOKUP) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
if (itable >= tlm1)
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
fpair = factor_lj * tb->f[itable];
} else if (tabstyle == LINEAR) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
if (itable >= tlm1)
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
fraction = (rsq - tb->rsq[itable]) * tb->invdelta;
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
} else if (tabstyle == SPLINE) {
itable = static_cast<int> ((rsq - tb->innersq) * tb->invdelta);
if (itable >= tlm1) {
sprintf(estr,"Pair distance > table outer cutoff: "
"ijtype %d %d dist %g",itype,jtype,sqrt(rsq));
error->one(FLERR,estr);
}
if (itable >= tlm1)
error->one(FLERR,fmt::format("Pair distance > table outer cutoff: "
"ijtype {} {} dist {}",itype,jtype,sqrt(rsq)));
b = (rsq - tb->rsq[itable]) * tb->invdelta;
a = 1.0 - b;
value = a * tb->f[itable] + b * tb->f[itable+1] +