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update code

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This commit is contained in:
Axel Kohlmeyer
2021-08-18 18:06:21 -04:00
parent f6874af7e5
commit b19a211d70
3 changed files with 101 additions and 145 deletions
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84
src/compute_property_atom.cpp
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@ -14,6 +14,7 @@
#include "compute_property_atom.h"
#include "arg_info.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_body.h"
@ -333,55 +334,52 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Compute property/atom for atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
// custom per-atom vector
// custom per-atom vector or array
} else if (utils::strmatch(arg[iarg],"^i_")) {
} else if (utils::strmatch(arg[iarg],"^[id]2?_")) {
int flag,cols;
index[i] = atom->find_custom(&arg[iarg][2],flag,cols);
if (index[i] < 0 || flag || cols)
error->all(FLERR,"Compute property/atom integer "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_iname;
ArgInfo argi(arg[iarg], ArgInfo::INAME| ArgInfo::DNAME);
const char *pname = argi.get_name();
} else if (utils::strmatch(arg[iarg],"^d_")) {
int flag,cols;
index[i] = atom->find_custom(&arg[iarg][2],flag,cols);
if (index[i] < 0 || flag || cols)
error->all(FLERR,"Compute property/atom floating point "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_dname;
index[i] = atom->find_custom(pname,flag,cols);
if (index[i] < 0)
error->all(FLERR,"Compute property/atom property {} does not exist", pname);
// custom per-atom arrays, must include bracketed index
// OLDSTYLE code
// handle vectors
if ((cols == 0) && (arg[iarg][1] == '_')) {
if (argi.get_dim() != 0)
error->all(FLERR,"Compute property/atom custom vector {} is incorrectly indexed",pname);
} else if (strstr(arg[iarg],"i2_") == arg[iarg] ||
strstr(arg[iarg],"d2_") == arg[iarg]) {
int which = 0;
if (arg[iarg][0] == 'd') which = 1;
if (arg[iarg][0] == 'i') {
if (argi.get_type() == ArgInfo::INAME)
pack_choice[i] = &ComputePropertyAtom::pack_iname;
else
error->all(FLERR,"Compute property/atom integer vector {} does not exist",pname);
} else if (arg[iarg][0] == 'd') {
if (argi.get_type() == ArgInfo::DNAME)
pack_choice[i] = &ComputePropertyAtom::pack_dname;
else
error->all(FLERR,"Compute property/atom floating-point vector {} does not exist",pname);
}
}
// handle arrays
else if ((cols > 0) && (arg[iarg][1] == '2')) {
if (argi.get_dim() != 1)
error->all(FLERR,"Compute property/atom custom array {} is not indexed",pname);
colindex[i] = argi.get_index1();
int n = strlen(arg[iarg]);
char *suffix = new char[n];
strcpy(suffix,&arg[iarg][3]);
char *ptr = strchr(suffix,'[');
if (ptr) {
if (suffix[strlen(suffix)-1] != ']')
error->all(FLERR,"Invalid attribute in set command");
suffix[strlen(suffix)-1] = '\0';
colindex[i] = utils::inumeric(FLERR,ptr+1,true,lmp);
*ptr = '\0';
} else error->all(FLERR,"Compute property/atom custom array is not indexed");
int flag,cols;
index[i] = atom->find_custom(suffix,flag,cols);
delete [] suffix;
if ((!which && (index[i] < 0 || flag || !cols)) ||
(which && (index[i] < 0 || !flag || !cols)))
error->all(FLERR,"Compute property/atom custom array does not exist");
if (!which) pack_choice[i] = &ComputePropertyAtom::pack_i2name;
else pack_choice[i] = &ComputePropertyAtom::pack_d2name;
if (arg[iarg][0] == 'i') {
if (argi.get_type() == ArgInfo::INAME)
pack_choice[i] = &ComputePropertyAtom::pack_i2name;
else
error->all(FLERR,"Compute property/atom integer array {} does not exist",pname);
} else if (arg[iarg][0] == 'd') {
if (argi.get_type() == ArgInfo::DNAME)
pack_choice[i] = &ComputePropertyAtom::pack_d2name;
else
error->all(FLERR,"Compute property/atom floating-point array {} does not exist",pname);
}
} else error->all(FLERR,"Inconsistent request for custom property {}", pname);
// anything else must be recognized by atom style