diff --git a/src/MISC/pair_tracker.cpp b/src/MISC/pair_tracker.cpp index 7fd2cd2a23..df49811a10 100644 --- a/src/MISC/pair_tracker.cpp +++ b/src/MISC/pair_tracker.cpp @@ -26,8 +26,8 @@ #include "neigh_list.h" #include "neighbor.h" #include "tokenizer.h" -#include "utils.h" #include "update.h" +#include "utils.h" #include @@ -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(modify->get_fix_by_id(id_fix_store_local)); + if (!fix_store_local) + fix_store_local = dynamic_cast(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( modify->get_fix_by_id("NEIGH_HISTORY_TRACK")); + fix_history = dynamic_cast(modify->get_fix_by_id("NEIGH_HISTORY_TRACK")); fix_history->pair = this; fix_history->use_bit_flag = 0; } else { - fix_history = dynamic_cast( modify->get_fix_by_id("NEIGH_HISTORY_TRACK")); + fix_history = dynamic_cast(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]); }