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resolved merge conflicts with master

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This commit is contained in:
Steve Plimpton
2021-08-17 11:55:33 -06:00
parent b2f96d92df dad9942bb8
commit e6af1eecb8
8612 changed files with 510252 additions and 341930 deletions
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64
src/compute_property_atom.cpp
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@ -1,6 +1,7 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://lammps.sandia.gov/, Sandia National Laboratories
https://www.lammps.org/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -12,21 +13,22 @@
------------------------------------------------------------------------- */
#include "compute_property_atom.h"
#include <cmath>
#include <cstring>
#include "math_extra.h"
#include "atom.h"
#include "atom_vec.h"
#include "atom_vec_body.h"
#include "atom_vec_ellipsoid.h"
#include "atom_vec_line.h"
#include "atom_vec_tri.h"
#include "atom_vec_body.h"
#include "update.h"
#include "domain.h"
#include "comm.h"
#include "utils.h"
#include "memory.h"
#include "domain.h"
#include "error.h"
#include "math_extra.h"
#include "memory.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
@ -372,23 +374,39 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_corner3z;
// custom per-atom vectors
} else if (strstr(arg[iarg],"i_") == arg[iarg]) {
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 custom vector does not exist");
} else if (strcmp(arg[iarg],"nbonds") == 0) {
if (!atom->molecule_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_nbonds;
} else if (strcmp(arg[iarg],"buckling") == 0) {
if (!atom->mesont_flag)
error->all(FLERR,"Compute property/atom for "
"atom property that isn't allocated");
pack_choice[i] = &ComputePropertyAtom::pack_buckling;
// custom per-atom vector
} else if (utils::strmatch(arg[iarg],"^i_")) {
int flag,icol;
index[i] = atom->find_custom(&arg[iarg][2],flag,icol);
if (index[i] < 0 || flag || icol)
error->all(FLERR,"Compute property/atom integer "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_iname;
} else if (strstr(arg[iarg],"d_") == arg[iarg]) {
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 custom vector does not exist");
} else if (utils::strmatch(arg[iarg],"^d_")) {
int flag;
index[i] = atom->find_custom(&arg[iarg][2],flag,icol);
if (index[i] < 0 || flag || icol1)
error->all(FLERR,"Compute property/atom floating point "
"vector does not exist");
pack_choice[i] = &ComputePropertyAtom::pack_dname;
}
// custom per-atom arrays, must include bracketed index
// OLDSTYLE code
} else if (strstr(arg[iarg],"i2_") == arg[iarg] ||
strstr(arg[iarg],"d2_") == arg[iarg]) {
int which = 0;
@ -493,7 +511,7 @@ void ComputePropertyAtom::compute_peratom()
double ComputePropertyAtom::memory_usage()
{
double bytes = nmax*nvalues * sizeof(double);
double bytes = (double)nmax*nvalues * sizeof(double);
return bytes;
}