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add mechanism to check for known data file section names

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using this mechanism we can reject custom section names that will
conflict with existing section names and thus avoid misleading errors.
apply this also to fix property atom, where the section name is
determined by the fix ID.
in addition, allow to specify NULL as section name, which will use
the fix ID.
This commit is contained in:
Axel Kohlmeyer
2021-10-28 14:23:27 -04:00
parent 4a048e3f57
commit adf1beea74
4 changed files with 76 additions and 68 deletions
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10
src/fix_property_atom.cpp
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@ -18,6 +18,7 @@
#include "comm.h"
#include "error.h"
#include "memory.h"
#include "read_data.h"
#include "tokenizer.h"
#include <cstring>
@ -54,8 +55,7 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"mol") == 0) {
if (atom->molecule_flag)
error->all(FLERR,"Fix property/atom mol when atom_style "
"already has molecule attribute");
error->all(FLERR,"Fix property/atom mol when atom_style already has molecule attribute");
if (molecule_flag)
error->all(FLERR,"Fix property/atom cannot specify mol twice");
styles[nvalue] = MOLECULE;
@ -95,6 +95,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
error->all(FLERR,"Fix property/atom vector name already exists");
if (ReadData::is_data_section(id))
error->all(FLERR,"Fix property/atom fix ID must not be a data file section name");
index[nvalue] = atom->add_custom(&arg[iarg][2],0,0);
cols[nvalue] = 0;
values_peratom++;
@ -107,6 +109,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
error->all(FLERR,"Fix property/atom vector name already exists");
if (ReadData::is_data_section(id))
error->all(FLERR,"Fix property/atom fix ID must not be a data file section name");
index[nvalue] = atom->add_custom(&arg[iarg][2],1,0);
cols[nvalue] = 0;
values_peratom++;
@ -122,6 +126,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
which = atom->find_custom(&arg[iarg][3],flag,ncols);
if (which >= 0)
error->all(FLERR,"Fix property/atom array name {} already exists", &arg[iarg][3]);
if (ReadData::is_data_section(id))
error->all(FLERR,"Fix property/atom fix ID must not be a data file section name");
ncols = utils::inumeric(FLERR,arg[iarg+1],true,lmp);
if (ncols < 1)