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improve error detection and messages

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This commit is contained in:
Axel Kohlmeyer
2025-03-01 00:22:54 -05:00
parent 169c051308
commit 98159e7c14
1 changed files with 13 additions and 6 deletions
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19
src/EXTRA-PAIR/pair_dispersion_d3.cpp
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@ -164,7 +164,7 @@ int PairDispersionD3::find_atomic_number(std::string &key)
{
std::transform(key.begin(), key.end(), key.begin(), ::tolower);
if (key.length() == 1) key += " ";
key.resize(2);
if (key.length() > 2) return -1;
std::vector<std::string> element_table = {
"h ", "he", "li", "be", "b ", "c ", "n ", "o ", "f ", "ne", "na", "mg", "al", "si",
@ -293,6 +293,8 @@ void PairDispersionD3::coeff(int narg, char **arg)
for (int i = 0; i < ntypes; i++) {
element = arg[i + 2];
atomic_numbers[i] = find_atomic_number(element);
if (atomic_numbers[i] < 0)
error->all(FLERR, Error::NOLASTLINE, "Element {} not supported", element);
}
int count = 0;
@ -967,7 +969,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
s8 = 1.206;
break;
default:
error->all(FLERR, "Functional name unknown");
error->all(FLERR, Error::NOLASTLINE,
"Functional {} not supported with original damping function", functional_name);
break;
}
//fprintf(stderr,"s6 : %f\n", s6);
@ -1029,7 +1032,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
rs8 = 0.003160;
break;
default:
error->all(FLERR, "Functional name unknown");
error->all(FLERR, Error::NOLASTLINE,
"Functional {} not supported with zerom damping function", functional_name);
break;
}
//fprintf(stderr,"s6 : %f\n", s6);
@ -1339,7 +1343,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
a2 = 4.5000;
break;
default:
error->all(FLERR, "Functional name unknown");
error->all(FLERR, Error::NOLASTLINE,
"Functional {} not supported with bj damping function", functional_name);
break;
}
@ -1405,7 +1410,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
a2 = 3.593680;
break;
default:
error->all(FLERR, "Functional name unknown");
error->all(FLERR, Error::NOLASTLINE,
"Functional {} not supported with bjm damping function", functional_name);
break;
}
@ -1419,7 +1425,8 @@ void PairDispersionD3::set_funcpar(std::string &functional_name)
} break;
default:
error->all(FLERR, "Damping type unknown");
// this should not happen with the error check in the init_style function
error->all(FLERR, Error::NOLASTLINE, "Damping code {} unknown", dampingCode);
break;
}
}