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Fixed potential file parsing when NULL or only some elements are used.

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This commit is contained in:
mkanski
2019-06-05 16:12:24 +02:00
parent 0849e03d1b
commit e9b4ab7363
1 changed files with 14 additions and 11 deletions
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25
src/USER-MISC/pair_extep.cpp
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@ -653,15 +653,15 @@ void PairExTeP::read_file(char *file)
// if all 3 args are in element list, then parse this line
// else skip to next line
for (ielement = 0; ielement < nelements; ielement++)
for (ielement = 0; ielement < atom->ntypes; ielement++)
if (strcmp(words[0],elements[ielement]) == 0) break;
if (ielement == nelements) continue;
for (jelement = 0; jelement < nelements; jelement++)
if (ielement == atom->ntypes) continue;
for (jelement = 0; jelement < atom->ntypes; jelement++)
if (strcmp(words[1],elements[jelement]) == 0) break;
if (jelement == nelements) continue;
for (kelement = 0; kelement < nelements; kelement++)
if (jelement == atom->ntypes) continue;
for (kelement = 0; kelement < atom->ntypes; kelement++)
if (strcmp(words[2],elements[kelement]) == 0) break;
if (kelement == nelements) continue;
if (kelement == atom->ntypes) continue;
// load up parameter settings and error check their values
@ -705,7 +705,7 @@ void PairExTeP::read_file(char *file)
error->all(FLERR,"Illegal ExTeP parameter");
nparams++;
if (nparams >= pow(atom->ntypes,3)) break;
if (nparams >= pow(nelements,3)) break;
}
// deallocate words array
@ -746,6 +746,9 @@ void PairExTeP::read_file(char *file)
nwords = atom->count_words(line);
if (nwords == 0) continue;
//skip a line if it is an unused single entry
if (nwords == 17) continue;
if (nwords != params_per_line)
error->all(FLERR,"Incorrect format in ExTeP potential file");
@ -761,12 +764,12 @@ void PairExTeP::read_file(char *file)
// these lines set ielement and jelement to the
// integers matching the strings from the input
for (ielement = 0; ielement < nelements; ielement++)
for (ielement = 0; ielement < atom->ntypes; ielement++)
if (strcmp(words[0],elements[ielement]) == 0) break;
if (ielement == nelements) continue;
for (jelement = 0; jelement < nelements; jelement++)
if (ielement == atom->ntypes) continue;
for (jelement = 0; jelement < atom->ntypes; jelement++)
if (strcmp(words[1],elements[jelement]) == 0) break;
if (jelement == nelements) continue;
if (jelement == atom->ntypes) continue;
int Ni = atoi(words[2]);
int Nj = atoi(words[3]);