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improve error message and labelmap detection

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This commit is contained in:
Axel Kohlmeyer
2024-09-21 22:20:24 -04:00
parent 12b67e0fd1
commit 2a6fdfec02
1 changed files with 11 additions and 1 deletions
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12
src/reader_xyz.cpp
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@ -19,6 +19,7 @@
#include "atom.h"
#include "error.h"
#include "label_map.h"
#include "memory.h"
#include "tokenizer.h"
@ -175,7 +176,14 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
++nid;
auto values = ValueTokenizer(line);
mytype = utils::expand_type_int(FLERR, values.next_string(), Atom::ATOM, lmp);
auto label = values.next_string();
// must have a complete atom type label map to parse xyz files with string labels
if (!utils::is_integer(label)) {
if (!atom->labelmapflag || !atom->lmap->is_complete(Atom::ATOM))
error->one(FLERR, "Must define atom labelmap to parse XYZ files with strings for types");
}
mytype = utils::expand_type_int(FLERR, label, Atom::ATOM, lmp);
myx = values.next_double();
myy = values.next_double();
myz = values.next_double();
@ -202,6 +210,8 @@ void ReaderXYZ::read_atoms(int n, int nfield, double **fields)
}
} catch (TokenizerException &e) {
error->one(FLERR, "Error reading xyz file: {}", e.what());
} catch (LAMMPSAbortException &e) {
throw e;
}
}