From f1ef94aadef132a06e025e262f4e9f75ea7c5e53 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 23 Feb 2025 12:33:26 -0500 Subject: [PATCH] apply clang-format --- src/REPLICA/fix_pimdb_langevin.cpp | 180 ++++++++++++++--------------- 1 file changed, 90 insertions(+), 90 deletions(-) diff --git a/src/REPLICA/fix_pimdb_langevin.cpp b/src/REPLICA/fix_pimdb_langevin.cpp index c750598813..748fb90cdf 100644 --- a/src/REPLICA/fix_pimdb_langevin.cpp +++ b/src/REPLICA/fix_pimdb_langevin.cpp @@ -22,21 +22,21 @@ Version 1.0 ------------------------------------------------------------------------- */ -#include -#include -#include -#include -#include #include "fix_pimdb_langevin.h" -#include "universe.h" -#include "comm.h" -#include "force.h" + #include "atom.h" +#include "comm.h" #include "domain.h" -#include "update.h" -#include "memory.h" #include "error.h" -#include +#include "force.h" +#include "memory.h" +#include "universe.h" +#include "update.h" + +#include +#include +#include + using namespace LAMMPS_NS; using namespace FixConst; @@ -46,44 +46,46 @@ FixPIMDBLangevin::FixPIMDBLangevin(LAMMPS *lmp, int narg, char **arg) : FixPIMDLangevin(lmp, narg, filtered_args = filter_args(narg, arg)), filtered_narg(narg), nbosons(atom->nlocal), bosonic_exchange(lmp, atom->nlocal, np, universe->me, true, false) { - synch_energies = true; - // Loop over the arguments with i++ instead of i+=2 like the parent, - // because the parent's loop has i++ inside some if blocks. - for (int i = 3; i < narg - 1; i++) { - if ((strcmp(arg[i], "method") == 0) && (strcmp(arg[i+1], "pimd") != 0)) { - error->universe_all(FLERR, "Method not supported in fix pimdb/langevin; only method PIMD"); - } - else if (strcmp(arg[i], "scale") == 0) { - error->universe_all(FLERR, "The scale parameter of the PILE_L thermostat is not supported for pimdb, and should be removed."); - } - else if ((strcmp(arg[i], "iso") == 0) || (strcmp(arg[i], "aniso") == 0) || (strcmp(arg[i], "barostat") == 0) || (strcmp(arg[i], "taup") == 0)) { - error->universe_all(FLERR, "Barostat parameters are not available for pimdb."); - } - else if (strcmp(arg[i], "esynch") == 0) { - if (strcmp(arg[i + 1], "yes") == 0) { - synch_energies = true; - } - else if (strcmp(arg[i + 1], "no") == 0) { - synch_energies = false; - } - else { - error->universe_all(FLERR, "The esynch parameter can only receive yes or no!"); - } - } + synch_energies = true; + // Loop over the arguments with i++ instead of i+=2 like the parent, + // because the parent's loop has i++ inside some if blocks. + for (int i = 3; i < narg - 1; i++) { + if ((strcmp(arg[i], "method") == 0) && (strcmp(arg[i + 1], "pimd") != 0)) { + error->universe_all(FLERR, "Method not supported in fix pimdb/langevin; only method PIMD"); + } else if (strcmp(arg[i], "scale") == 0) { + error->universe_all(FLERR, + "The scale parameter of the PILE_L thermostat is not supported for " + "pimdb, and should be removed."); + } else if ((strcmp(arg[i], "iso") == 0) || (strcmp(arg[i], "aniso") == 0) || + (strcmp(arg[i], "barostat") == 0) || (strcmp(arg[i], "taup") == 0)) { + error->universe_all(FLERR, "Barostat parameters are not available for pimdb."); + } else if (strcmp(arg[i], "esynch") == 0) { + if (strcmp(arg[i + 1], "yes") == 0) { + synch_energies = true; + } else if (strcmp(arg[i + 1], "no") == 0) { + synch_energies = false; + } else { + error->universe_all(FLERR, "The esynch parameter can only receive yes or no!"); + } } + } - if (fmmode != PHYSICAL) { - error->universe_all(FLERR, "The only available fmmode for pimdb is physical, please remove the fmmode keyword."); - } - if (ensemble != NVE && ensemble != NVT) { - error->universe_all(FLERR, "The only available ensembles for pimdb are nve and nvt, please choose one of these ensembles."); - } + if (fmmode != PHYSICAL) { + error->universe_all( + FLERR, + "The only available fmmode for pimdb is physical, please remove the fmmode keyword."); + } + if (ensemble != NVE && ensemble != NVT) { + error->universe_all(FLERR, + "The only available ensembles for pimdb are nve and nvt, please choose one " + "of these ensembles."); + } - method = PIMD; + method = PIMD; - size_vector = 6; + size_vector = 6; - memory->create(f_tag_order, nbosons, 3, "FixPIMDBLangevin:f_tag_order"); + memory->create(f_tag_order, nbosons, 3, "FixPIMDBLangevin:f_tag_order"); } /* ---------------------------------------------------------------------- */ @@ -115,74 +117,72 @@ char **FixPIMDBLangevin::filter_args(int narg, char **arg) void FixPIMDBLangevin::prepare_coordinates() { - inter_replica_comm(atom->x); - double ff = fbond * atom->mass[atom->type[0]]; - int nlocal = atom->nlocal; - double* me_bead_positions = *(atom->x); - double* last_bead_positions = &bufsortedall[x_last * nlocal][0]; - double* next_bead_positions = &bufsortedall[x_next * nlocal][0]; + inter_replica_comm(atom->x); + double ff = fbond * atom->mass[atom->type[0]]; + int nlocal = atom->nlocal; + double *me_bead_positions = *(atom->x); + double *last_bead_positions = &bufsortedall[x_last * nlocal][0]; + double *next_bead_positions = &bufsortedall[x_next * nlocal][0]; - bosonic_exchange.prepare_with_coordinates(me_bead_positions, - last_bead_positions, next_bead_positions, - beta_np, ff); + bosonic_exchange.prepare_with_coordinates(me_bead_positions, last_bead_positions, + next_bead_positions, beta_np, ff); } /* ---------------------------------------------------------------------- */ -void FixPIMDBLangevin::spring_force() { +void FixPIMDBLangevin::spring_force() +{ - for (int i = 0; i < nbosons; i++) { - f_tag_order[i][0] = 0.0; - f_tag_order[i][1] = 0.0; - f_tag_order[i][2] = 0.0; - } - bosonic_exchange.spring_force(f_tag_order); + for (int i = 0; i < nbosons; i++) { + f_tag_order[i][0] = 0.0; + f_tag_order[i][1] = 0.0; + f_tag_order[i][2] = 0.0; + } + bosonic_exchange.spring_force(f_tag_order); - double** f = atom->f; - tagint* tag = atom->tag; - for (int i = 0; i < nbosons; i++) { - f[i][0] += f_tag_order[tag[i] - 1][0]; - f[i][1] += f_tag_order[tag[i] - 1][1]; - f[i][2] += f_tag_order[tag[i] - 1][2]; - } + double **f = atom->f; + tagint *tag = atom->tag; + for (int i = 0; i < nbosons; i++) { + f[i][0] += f_tag_order[tag[i] - 1][0]; + f[i][1] += f_tag_order[tag[i] - 1][1]; + f[i][2] += f_tag_order[tag[i] - 1][2]; + } } /* ---------------------------------------------------------------------- */ -void FixPIMDBLangevin::compute_spring_energy() { - se_bead = bosonic_exchange.get_bead_spring_energy(); +void FixPIMDBLangevin::compute_spring_energy() +{ + se_bead = bosonic_exchange.get_bead_spring_energy(); - if (synch_energies) { - MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld); - total_spring_energy /= universe->procs_per_world[universe->iworld]; - } - else { - total_spring_energy = 0; - } + if (synch_energies) { + MPI_Allreduce(&se_bead, &total_spring_energy, 1, MPI_DOUBLE, MPI_SUM, universe->uworld); + total_spring_energy /= universe->procs_per_world[universe->iworld]; + } else { + total_spring_energy = 0; + } } /* ---------------------------------------------------------------------- */ void FixPIMDBLangevin::compute_t_prim() { - if (synch_energies) { - double prim = bosonic_exchange.prim_estimator(); - MPI_Allreduce(&prim, &t_prim, 1, MPI_DOUBLE, MPI_SUM, universe->uworld); - } - else { - t_prim = bosonic_exchange.prim_estimator(); - } + if (synch_energies) { + double prim = bosonic_exchange.prim_estimator(); + MPI_Allreduce(&prim, &t_prim, 1, MPI_DOUBLE, MPI_SUM, universe->uworld); + } else { + t_prim = bosonic_exchange.prim_estimator(); + } } /* ---------------------------------------------------------------------- */ double FixPIMDBLangevin::compute_vector(int n) { - if (0 <= n && n < 6) { - return FixPIMDLangevin::compute_vector(n); - } - else { - error->universe_all(FLERR, "Fix only has 6 outputs!"); - } - return 0.0; + if (0 <= n && n < 6) { + return FixPIMDLangevin::compute_vector(n); + } else { + error->universe_all(FLERR, "Fix only has 6 outputs!"); + } + return 0.0; }