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more changes to merge with current master

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This commit is contained in:
Steve Plimpton
2021-08-17 14:03:58 -06:00
parent 96280dc185
commit 2bf9fa91db
8 changed files with 202 additions and 300 deletions
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24
src/fix_property_atom.cpp
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@ -93,21 +93,21 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
} else if (utils::strmatch(arg[iarg],"^i_")) {
style[nvalue] = IVEC;
int tmp;
index[nvalue] = atom->find_custom(&arg[iarg][2],tmp);
int flag,cols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,cols);
if (index[nvalue] >= 0)
error->all(FLERR,"Fix property/atom vector name already exists");
index[nvalue] = atom->add_custom(&arg[iarg][2],0);
index[nvalue] = atom->add_custom(&arg[iarg][2],0,0);
nvalue++;
iarg++
iarg++;
} else if (utils::strmatch(arg[iarg],"^d_")) {
style[nvalue] = DVEC;
int tmp;
index[nvalue] = atom->find_custom(&arg[iarg][2],tmp);
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][2],flag,ncols);
if (index[nvalue] >= 0)
error->all(FLERR,"Fix property/atom vector name already exists");
index[nvalue] = atom->add_custom(&arg[iarg][2],1);
index[nvalue] = atom->add_custom(&arg[iarg][2],1,0);
nvalue++;
iarg++;
@ -121,8 +121,8 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (arg[iarg][0] == 'd') which = 1;
if (which == 0) style[nvalue] = IARRAY;
else style[nvalue] = DARRAY;
int tmp1,tmp2;
index[nvalue] = atom->find_custom(&arg[iarg][3],tmp1,tmp2);
int flag,ncols;
index[nvalue] = atom->find_custom(&arg[iarg][3],flag,ncols);
if (index[nvalue] >= 0)
error->all(FLERR,"Fix property/atom array name already exists");
cols[nvalue] = utils::inumeric(FLERR,arg[iarg+1],true,lmp);
@ -418,8 +418,10 @@ void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
if (style[i] == MOLECULE) fputs(" mol",fp);
else if (style[i] == CHARGE) fputs(" q",fp);
else if (style[i] == RMASS) fputs(" rmass",fp);
else if (style[i] == INTEGER) fprintf(fp," i_%s", atom->iname[index[i]]);
else if (style[i] == DOUBLE) fprintf(fp, " d_%s", atom->dname[index[i]]);
else if (style[i] == IVEC) fprintf(fp," i_%s", atom->ivname[index[i]]);
else if (style[i] == DVEC) fprintf(fp, " d_%s", atom->dvname[index[i]]);
else if (style[i] == IARRAY) fprintf(fp, " i_%s", atom->ianame[index[i]]);
else if (style[i] == DARRAY) fprintf(fp, " d_%s", atom->daname[index[i]]);
}
fputs("\n\n",fp);
}