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type offsets are only applied to numeric types

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This commit is contained in:
Axel Kohlmeyer
2022-09-04 22:12:59 -04:00
parent 53d82056ce
commit fc738ea239
3 changed files with 20 additions and 35 deletions
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42
src/atom.cpp
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@ -1188,11 +1188,10 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
typestr = utils::utf8_subst(typestr);
if (id_offset) tag[nlocal-1] += id_offset;
if (mol_offset) molecule[nlocal-1] += mol_offset;
// clang-format on
switch (utils::is_type(typestr)) {
switch (utils::is_type(typestr)) {
case 0: { // numeric
int itype = utils::inumeric(FLERR, typestr, true, lmp);
int itype = utils::inumeric(FLERR, typestr, true, lmp) + type_offset;
if ((itype < 1) || (itype > ntypes))
error->one(FLERR, "Invalid atom type {} in {}: {}", itype, location,
utils::trim(buf));
@ -1200,7 +1199,6 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
if (labelflag) type[nlocal - 1] = ilabel[itype - 1];
break;
}
case 1: { // type label
if (!atom->labelmapflag)
error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
@ -1209,13 +1207,11 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
break;
}
default: // invalid
error->one(FLERR, "Invalid line in {}: {}", location, utils::trim(buf));
break;
}
// clang-format off
if (type_offset) type[nlocal-1] += type_offset;
if (type[nlocal-1] <= 0 || type[nlocal-1] > ntypes)
error->one(FLERR,"Invalid atom type {} in {}", location, typestr);
}
@ -1300,30 +1296,24 @@ void Atom::data_bonds(int n, char *buf, int *count, tagint id_offset,
atom2 += id_offset;
}
// clang-format on
switch (utils::is_type(typestr)) {
case 0: { // numeric
itype = utils::inumeric(FLERR, typestr, false, lmp);
itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
if ((itype < 1) || (itype > nbondtypes))
error->all(FLERR, "Invalid bond type {} in {}: {}", itype, location, utils::trim(buf));
if (labelflag) itype = ilabel[itype - 1];
break;
}
case 1: { // type label
if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
itype = lmap->find(typestr, Atom::BOND);
if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
default: // invalid
error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
itype += type_offset;
// clang-format off
if ((atom1 <= 0) || (atom1 > map_tag_max) ||
(atom2 <= 0) || (atom2 > map_tag_max) || (atom1 == atom2))
@ -1399,30 +1389,24 @@ void Atom::data_angles(int n, char *buf, int *count, tagint id_offset,
atom3 += id_offset;
}
// clang-format on
switch (utils::is_type(typestr)) {
case 0: { // numeric
itype = utils::inumeric(FLERR, typestr, false, lmp);
itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
if ((itype < 1) || (itype > nangletypes))
error->all(FLERR, "Invalid angle type {} in {}: {}", itype, location, utils::trim(buf));
if (labelflag) itype = ilabel[itype - 1];
break;
}
case 1: { // type label
if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
itype = lmap->find(typestr, Atom::ANGLE);
if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
default: // invalid
error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
itype += type_offset;
// clang-format off
if ((atom1 <= 0) || (atom1 > map_tag_max) ||
(atom2 <= 0) || (atom2 > map_tag_max) ||
@ -1514,31 +1498,25 @@ void Atom::data_dihedrals(int n, char *buf, int *count, tagint id_offset,
atom4 += id_offset;
}
// clang-format on
switch (utils::is_type(typestr)) {
case 0: { // numeric
itype = utils::inumeric(FLERR, typestr, false, lmp);
itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
if ((itype < 1) || (itype > ndihedraltypes))
error->all(FLERR, "Invalid dihedral type {} in {}: {}", itype, location,
utils::trim(buf));
if (labelflag) itype = ilabel[itype - 1];
break;
}
case 1: { // type label
if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
itype = lmap->find(typestr, Atom::DIHEDRAL);
if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
default: // invalid
error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
itype += type_offset;
// clang-format off
if ((atom1 <= 0) || (atom1 > map_tag_max) ||
(atom2 <= 0) || (atom2 > map_tag_max) ||
@ -1646,31 +1624,25 @@ void Atom::data_impropers(int n, char *buf, int *count, tagint id_offset,
atom4 += id_offset;
}
// clang-format on
switch (utils::is_type(typestr)) {
case 0: { // numeric
itype = utils::inumeric(FLERR, typestr, false, lmp);
itype = utils::inumeric(FLERR, typestr, false, lmp) + type_offset;
if ((itype < 1) || (itype > nimpropertypes))
error->all(FLERR, "Invalid improper type {} in {}: {}", itype, location,
utils::trim(buf));
if (labelflag) itype = ilabel[itype - 1];
break;
}
case 1: { // type label
if (!atom->labelmapflag) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
itype = lmap->find(typestr, Atom::IMPROPER);
if (itype == -1) error->all(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
default: // invalid
error->one(FLERR, "Invalid {}: {}", location, utils::trim(buf));
break;
}
itype += type_offset;
// clang-format off
if ((atom1 <= 0) || (atom1 > map_tag_max) ||
(atom2 <= 0) || (atom2 > map_tag_max) ||