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merge with current master

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This commit is contained in:
Steve Plimpton
2021-01-11 16:13:33 -07:00
parent 64257393b9 102a6eba79
commit 0b14770468
3275 changed files with 181008 additions and 818336 deletions
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36
src/fix_property_atom.cpp
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@ -1,6 +1,6 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
https://lammps.sandia.gov/, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
@ -12,14 +12,12 @@
------------------------------------------------------------------------- */
#include "fix_property_atom.h"
#include <cstdlib>
#include <cstring>
#include "atom.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
#include "fmt/format.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -30,7 +28,7 @@ enum{MOLECULE,CHARGE,RMASS,IVEC,DVEC,IARRAY,DARRAY};
FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
nvalue(0), style(NULL), index(NULL), astyle(NULL)
nvalue(0), style(nullptr), index(nullptr), astyle(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix property/atom command");
@ -162,9 +160,9 @@ FixPropertyAtom::FixPropertyAtom(LAMMPS *lmp, int narg, char **arg) :
nmax_old = 0;
if (!lmp->kokkos) grow_arrays(atom->nmax);
atom->add_callback(0);
atom->add_callback(1);
if (border) atom->add_callback(2);
atom->add_callback(Atom::GROW);
atom->add_callback(Atom::RESTART);
if (border) atom->add_callback(Atom::BORDER);
}
/* ---------------------------------------------------------------------- */
@ -173,26 +171,26 @@ FixPropertyAtom::~FixPropertyAtom()
{
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
atom->delete_callback(id,1);
if (border) atom->delete_callback(id,2);
atom->delete_callback(id,Atom::GROW);
atom->delete_callback(id,Atom::RESTART);
if (border) atom->delete_callback(id,Atom::BORDER);
// deallocate per-atom vectors in Atom class
// set ptrs to NULL, so they no longer exist for Atom class
// set ptrs to a null pointer, so they no longer exist for Atom class
for (int nv = 0; nv < nvalue; nv++) {
if (style[nv] == MOLECULE) {
atom->molecule_flag = 0;
memory->destroy(atom->molecule);
atom->molecule = NULL;
atom->molecule = nullptr;
} else if (style[nv] == CHARGE) {
atom->q_flag = 0;
memory->destroy(atom->q);
atom->q = NULL;
atom->q = nullptr;
} else if (style[nv] == RMASS) {
atom->rmass_flag = 0;
memory->destroy(atom->rmass);
atom->rmass = NULL;
atom->rmass = nullptr;
} else if (style[nv] == IVEC) {
atom->remove_custom(index[nv],0,cols[nv]);
} else if (style[nv] == DVEC) {
@ -242,7 +240,7 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
char *next;
int mapflag = 0;
if (atom->map_style == 0) {
if (atom->map_style == Atom::MAP_NONE) {
mapflag = 1;
atom->map_init();
atom->map_set();
@ -268,13 +266,13 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
next = strchr(buf,'\n');
values[0] = strtok(buf," \t\n\r\f");
if (values[0] == NULL)
if (values[0] == nullptr)
error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword));
int format_ok = 1;
for (j = 1; j < nwords; j++) {
values[j] = strtok(NULL," \t\n\r\f");
if (values[j] == NULL) format_ok = 0;
values[j] = strtok(nullptr," \t\n\r\f");
if (values[j] == nullptr) format_ok = 0;
}
if (!format_ok)
error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));