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improve error messages and suppress static code analysis warnings

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This commit is contained in:
Axel Kohlmeyer
2025-06-23 19:20:00 -04:00
parent 249c6d6de9
commit 8cf24edc21
2 changed files with 11 additions and 11 deletions
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4
src/AMOEBA/amoeba_polar.cpp
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@ -1376,10 +1376,10 @@ void PairAmoeba::polar_kspace()
expterm = 0.0; expterm = 0.0;
if (term > -50.0 && hsq != 0.0) { if (term > -50.0 && hsq != 0.0) {
denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k]; denom = volterm*hsq*bsmod1[i]*bsmod2[j]*bsmod3[k];
if (hsq) expterm = exp(term) / denom; if (denom != 0.0) expterm = exp(term) / denom;
struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1]; struc2 = gridfft[n]*gridfft[n] + gridfft[n+1]*gridfft[n+1];
eterm = 0.5 * felec * expterm * struc2; eterm = 0.5 * felec * expterm * struc2;
vterm = (2.0/hsq) * (1.0-term) * eterm; vterm = (hsq != 0) ? (2.0/hsq) * (1.0-term) * eterm : 0.0;
vxx -= h1*h1*vterm - eterm; vxx -= h1*h1*vterm - eterm;
vyy -= h2*h2*vterm - eterm; vyy -= h2*h2*vterm - eterm;
vzz -= h3*h3*vterm - eterm; vzz -= h3*h3*vterm - eterm;

16
src/AMOEBA/fix_amoeba_bitorsion.cpp
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@ -112,7 +112,7 @@ FixAmoebaBiTorsion::FixAmoebaBiTorsion(LAMMPS *lmp, int narg, char **arg) :
// register with Atom class // register with Atom class
nmax_previous = 0; nmax_previous = 0;
grow_arrays(atom->nmax); FixAmoebaBiTorsion::grow_arrays(atom->nmax);
atom->add_callback(Atom::GROW); atom->add_callback(Atom::GROW);
atom->add_callback(Atom::RESTART); atom->add_callback(Atom::RESTART);
@ -732,20 +732,20 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
if (me == 0) { if (me == 0) {
fp = utils::open_potential(bitorsion_file, lmp, nullptr); fp = utils::open_potential(bitorsion_file, lmp, nullptr);
if (fp == nullptr) if (fp == nullptr)
error->one(FLERR,"Cannot open fix amoeba/bitorsion file {}: {}", error->one(FLERR, Error::NOLASTLINE, "Cannot open fix amoeba/bitorsion file {}: {}",
bitorsion_file, utils::getsyserror()); bitorsion_file, utils::getsyserror());
eof = fgets(line,MAXLINE,fp); (void) fgets(line,MAXLINE,fp);
eof = fgets(line,MAXLINE,fp); (void) fgets(line,MAXLINE,fp);
eof = fgets(line,MAXLINE,fp); eof = fgets(line,MAXLINE,fp);
if (eof == nullptr) if (eof == nullptr)
error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file"); error->one(FLERR, Error::NOLASTLINE, "Unexpected end of fix amoeba/bitorsion file");
sscanf(line,"%d",&nbitypes); sscanf(line,"%d",&nbitypes);
} }
MPI_Bcast(&nbitypes,1,MPI_INT,0,world); MPI_Bcast(&nbitypes,1,MPI_INT,0,world);
if (nbitypes == 0) error->all(FLERR,"Fix amoeba/bitorsion file has no types"); if (nbitypes == 0) error->all(FLERR, Error::NOLASTLINE, "Fix amoeba/bitorsion file has no types");
// allocate data structs // allocate data structs
// type index ranges from 1 to Nbitypes, so allocate one larger // type index ranges from 1 to Nbitypes, so allocate one larger
@ -763,10 +763,10 @@ void FixAmoebaBiTorsion::read_grid_data(char *bitorsion_file)
for (int itype = 1; itype <= nbitypes; itype++) { for (int itype = 1; itype <= nbitypes; itype++) {
if (me == 0) { if (me == 0) {
eof = fgets(line,MAXLINE,fp); (void) fgets(line,MAXLINE,fp);
eof = fgets(line,MAXLINE,fp); eof = fgets(line,MAXLINE,fp);
if (eof == nullptr) if (eof == nullptr)
error->one(FLERR,"Unexpected end of fix amoeba/bitorsion file"); error->one(FLERR, Error::NOLASTLINE, "Unexpected end of fix amoeba/bitorsion file");
sscanf(line,"%d %d %d",&tmp,&nx,&ny); sscanf(line,"%d %d %d",&tmp,&nx,&ny);
} }