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modernize, initialize pointers, apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-04-12 11:06:18 -04:00
parent 49aebf64b9
commit e1a2423f2e
1 changed files with 33 additions and 44 deletions
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77
src/MISC/pair_tracker.cpp
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@ -26,8 +26,8 @@
#include "neigh_list.h"
#include "neighbor.h"
#include "tokenizer.h"
#include "utils.h"
#include "update.h"
#include "utils.h"
#include <cstring>
@ -36,7 +36,9 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairTracker::PairTracker(LAMMPS *lmp) :
Pair(lmp), pack_choice(nullptr), id_fix_store_local(nullptr), output_data(nullptr), type_filter(nullptr), fix_history(nullptr), fix_store_local(nullptr)
Pair(lmp), onerad_dynamic(nullptr), onerad_frozen(nullptr), maxrad_dynamic(nullptr),
maxrad_frozen(nullptr), id_fix_store_local(nullptr), fix_dummy(nullptr), fix_history(nullptr),
fix_store_local(nullptr), type_filter(nullptr), output_data(nullptr), pack_choice(nullptr)
{
single_enable = 1;
no_virial_fdotr_compute = 1;
@ -138,9 +140,7 @@ void PairTracker::compute(int eflag, int vflag)
if (rsq >= radsum * radsum) {
data = &alldata[size_history * jj];
if (touch[jj] == 1) {
process_data(i, j, data);
}
if (touch[jj] == 1) process_data(i, j, data);
touch[jj] = 0;
data[0] = 0.0; // initial timestep
@ -165,9 +165,7 @@ void PairTracker::compute(int eflag, int vflag)
if (rsq >= cutsq[itype][jtype]) {
data = &alldata[size_history * jj];
if (touch[jj] == 1) {
process_data(i, j, data);
}
if (touch[jj] == 1) process_data(i, j, data);
touch[jj] = 0;
data[0] = 0.0; // initial timestep
@ -293,19 +291,16 @@ void PairTracker::settings(int narg, char **arg)
} else {
error->all(FLERR, "Illegal pair_style command");
}
iarg ++;
iarg++;
}
if (nvalues == 0) error->all(FLERR, "Must request at least one value to output");
memory->create(output_data, nvalues, "pair/tracker:output_data");
int ifix = modify->find_fix(id_fix_store_local);
if (ifix < 0) {
modify->add_fix(fmt::format("{} all STORE_LOCAL {} {}",
id_fix_store_local, store_local_freq, nvalues));
ifix = modify->find_fix(id_fix_store_local);
}
fix_store_local = (FixStoreLocal *) modify->fix[ifix];
fix_store_local = dynamic_cast<FixStoreLocal *>(modify->get_fix_by_id(id_fix_store_local));
if (!fix_store_local)
fix_store_local = dynamic_cast<FixStoreLocal *>(modify->add_fix(
fmt::format("{} all STORE_LOCAL {} {}", id_fix_store_local, store_local_freq, nvalues)));
}
/* ----------------------------------------------------------------------
@ -343,7 +338,6 @@ void PairTracker::coeff(int narg, char **arg)
void PairTracker::init_style()
{
int i, ifix;
// error and warning checks
if (!atom->radius_flag && finitecutflag)
@ -362,18 +356,18 @@ void PairTracker::init_style()
if (fix_history == nullptr) {
modify->replace_fix("NEIGH_HISTORY_TRACK_DUMMY",
fmt::format("NEIGH_HISTORY_TRACK all NEIGH_HISTORY {}", size_history), 1);
fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_TRACK"));
fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_TRACK"));
fix_history->pair = this;
fix_history->use_bit_flag = 0;
} else {
fix_history = dynamic_cast<FixNeighHistory *>( modify->get_fix_by_id("NEIGH_HISTORY_TRACK"));
fix_history = dynamic_cast<FixNeighHistory *>(modify->get_fix_by_id("NEIGH_HISTORY_TRACK"));
if (!fix_history) error->all(FLERR, "Could not find pair fix neigh history ID");
}
if (finitecutflag) {
if (force->pair->beyond_contact)
error->all(FLERR,
"Pair tracker incompatible with granular pairstyles that extend beyond contact");
"Pair tracker incompatible with granular pairstyles that extend beyond contact");
// check for FixFreeze and set freeze_group_bit
@ -393,8 +387,8 @@ void PairTracker::init_style()
// set maxrad_dynamic and maxrad_frozen for each type
// include future FixPour and FixDeposit particles as dynamic
int itype;
for (i = 1; i <= atom->ntypes; i++) {
int itype = 0;
for (int i = 1; i <= atom->ntypes; i++) {
onerad_dynamic[i] = onerad_frozen[i] = 0.0;
for (auto &ipour : pours) {
itype = i;
@ -413,7 +407,7 @@ void PairTracker::init_style()
int *type = atom->type;
int nlocal = atom->nlocal;
for (i = 0; i < nlocal; i++)
for (int i = 0; i < nlocal; i++)
if (mask[i] & freeze_group_bit)
onerad_frozen[type[i]] = MAX(onerad_frozen[type[i]], radius[i]);
else
@ -547,7 +541,7 @@ double PairTracker::radii2cut(double r1, double r2)
/* ---------------------------------------------------------------------- */
void PairTracker::process_data(int i, int j, double * input_data)
void PairTracker::process_data(int i, int j, double *input_data)
{
if ((update->ntimestep - input_data[0]) < tmin) return;
@ -565,75 +559,70 @@ void PairTracker::process_data(int i, int j, double * input_data)
the atom property is packed into a local vector or array
------------------------------------------------------------------------- */
void PairTracker::pack_time_created(int n, int i, int j, double * data)
void PairTracker::pack_time_created(int n, int /*i*/, int /*j*/, double *data)
{
output_data[n] = data[0];
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_time_broken(int n, int i, int j, double * data)
void PairTracker::pack_time_broken(int n, int /*i*/, int /*j*/, double * /*data*/)
{
output_data[n] = update->ntimestep;
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_time_total(int n, int i, int j, double * data)
void PairTracker::pack_time_total(int n, int /*i*/, int /*j*/, double *data)
{
output_data[n] = update->ntimestep - data[0];
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_id1(int n, int i, int j, double * data)
void PairTracker::pack_id1(int n, int i, int /*j*/, double * /*data*/)
{
tagint *tag = atom->tag;
output_data[n] = tag[i];
output_data[n] = atom->tag[i];
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_id2(int n, int i, int j, double * data)
void PairTracker::pack_id2(int n, int /*i*/, int j, double * /*data*/)
{
tagint *tag = atom->tag;
output_data[n] = tag[j];
output_data[n] = atom->tag[j];
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_x(int n, int i, int j, double * data)
void PairTracker::pack_x(int n, int i, int j, double * /*data*/)
{
double **x = atom->x;
output_data[n] = (x[i][0] + x[j][0])*0.5;
output_data[n] = (atom->x[i][0] + atom->x[j][0]) * 0.5;
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_y(int n, int i, int j, double * data)
void PairTracker::pack_y(int n, int i, int j, double * /*data*/)
{
double **x = atom->x;
output_data[n] = (x[i][1] + x[j][1])*0.5;
output_data[n] = (atom->x[i][1] + atom->x[j][1]) * 0.5;
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_z(int n, int i, int j, double * data)
void PairTracker::pack_z(int n, int i, int j, double * /*data*/)
{
double **x = atom->x;
output_data[n] = (x[i][2] + x[j][2])*0.5;
output_data[n] = (atom->x[i][2] + atom->x[j][2]) * 0.5;
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_rmin(int n, int i, int j, double * data)
void PairTracker::pack_rmin(int n, int /*i*/, int /*j*/, double *data)
{
output_data[n] = data[2];
}
/* ---------------------------------------------------------------------- */
void PairTracker::pack_rave(int n, int i, int j, double * data)
void PairTracker::pack_rave(int n, int /*i*/, int /*j*/, double *data)
{
output_data[n] = data[1] / (update->ntimestep - data[0]);
}