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add a check for consistent bonus data

This commit is contained in:
Axel Kohlmeyer 2019-02-17 15:03:59 -05:00
parent 09de4fb953
commit d890848412
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GPG Key ID: D9B44E93BF0C375A
1 changed files with 21 additions and 1 deletions
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22
src/read_data.cpp
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@ -396,7 +396,8 @@ void ReadData::command(int narg, char **arg)
// values in this data file
natoms = ntypes = 0;
natoms = 0;
ntypes = 0;
nbonds = nangles = ndihedrals = nimpropers = 0;
nbondtypes = nangletypes = ndihedraltypes = nimpropertypes = 0;
@ -993,18 +994,29 @@ void ReadData::header(int firstpass)
if (!avec_ellipsoid)
error->all(FLERR,"No ellipsoids allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nellipsoids);
if (addflag == NONE) atom->nellipsoids = nellipsoids;
else if (firstpass) atom->nellipsoids += nellipsoids;
} else if (strstr(line,"lines")) {
if (!avec_line)
error->all(FLERR,"No lines allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nlines);
if (addflag == NONE) atom->nlines = nlines;
else if (firstpass) atom->nlines += nlines;
} else if (strstr(line,"triangles")) {
if (!avec_tri)
error->all(FLERR,"No triangles allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&ntris);
if (addflag == NONE) atom->ntris = ntris;
else if (firstpass) atom->ntris += ntris;
} else if (strstr(line,"bodies")) {
if (!avec_body)
error->all(FLERR,"No bodies allowed with this atom style");
sscanf(line,BIGINT_FORMAT,&nbodies);
if (addflag == NONE) atom->nbodies = nbodies;
else if (firstpass) atom->nbodies += nbodies;
} else if (strstr(line,"bonds")) {
sscanf(line,BIGINT_FORMAT,&nbonds);
@ -1084,6 +1096,10 @@ void ReadData::header(int firstpass)
// error check on total system size
if (atom->natoms < 0 || atom->natoms >= MAXBIGINT ||
atom->nellipsoids < 0 || atom->nellipsoids >= MAXBIGINT ||
atom->nlines < 0 || atom->nlines >= MAXBIGINT ||
atom->ntris < 0 || atom->ntris >= MAXBIGINT ||
atom->nbodies < 0 || atom->nbodies >= MAXBIGINT ||
atom->nbonds < 0 || atom->nbonds >= MAXBIGINT ||
atom->nangles < 0 || atom->nangles >= MAXBIGINT ||
atom->ndihedrals < 0 || atom->ndihedrals >= MAXBIGINT ||
@ -1174,6 +1190,10 @@ void ReadData::atoms()
atom->tag_check();
// check that bonus data has been reserved as needed
atom->bonus_check();
// create global mapping of atoms
if (atom->map_style) {