From 682f862f431433935d41191520365aa3b21fcda9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 20 Oct 2021 02:48:15 -0400 Subject: [PATCH] apply clang-format --- src/respa.cpp | 352 +++++++++++++++++++++++--------------------------- 1 file changed, 162 insertions(+), 190 deletions(-) diff --git a/src/respa.cpp b/src/respa.cpp index cc8c03538d..af8b0c21ac 100644 --- a/src/respa.cpp +++ b/src/respa.cpp @@ -1,4 +1,3 @@ -// clang-format off /* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories @@ -46,23 +45,22 @@ using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : - Integrate(lmp, narg, arg), - step(nullptr), loop(nullptr), hybrid_level(nullptr), hybrid_compute(nullptr), - newton(nullptr), fix_respa(nullptr) + Integrate(lmp, narg, arg), step(nullptr), loop(nullptr), hybrid_level(nullptr), + hybrid_compute(nullptr), newton(nullptr), fix_respa(nullptr) { nhybrid_styles = 0; - if (narg < 1) error->all(FLERR,"Illegal run_style respa command"); + if (narg < 1) error->all(FLERR, "Illegal run_style respa command"); - nlevels = utils::inumeric(FLERR,arg[0],false,lmp); - if (nlevels < 1) error->all(FLERR,"Respa levels must be >= 1"); + nlevels = utils::inumeric(FLERR, arg[0], false, lmp); + if (nlevels < 1) error->all(FLERR, "Respa levels must be >= 1"); - if (narg < nlevels) error->all(FLERR,"Illegal run_style respa command"); + if (narg < nlevels) error->all(FLERR, "Illegal run_style respa command"); loop = new int[nlevels]; for (int iarg = 1; iarg < nlevels; iarg++) { - loop[iarg-1] = utils::inumeric(FLERR,arg[iarg],false,lmp); - if (loop[iarg-1] <= 0) error->all(FLERR,"Illegal run_style respa command"); + loop[iarg - 1] = utils::inumeric(FLERR, arg[iarg], false, lmp); + if (loop[iarg - 1] <= 0) error->all(FLERR, "Illegal run_style respa command"); } - loop[nlevels-1] = 1; + loop[nlevels - 1] = 1; // set level at which each force is computed // argument settings override defaults @@ -79,87 +77,86 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : int iarg = nlevels; while (iarg < narg) { - if (strcmp(arg[iarg],"bond") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_bond = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + if (strcmp(arg[iarg], "bond") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_bond = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"angle") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_angle = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "angle") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_angle = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"dihedral") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_dihedral = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "dihedral") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_dihedral = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"improper") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_improper = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "improper") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_improper = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"pair") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_pair = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "pair") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_pair = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"inner") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_inner = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; - cutoff[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp); - cutoff[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp); + } else if (strcmp(arg[iarg], "inner") == 0) { + if (iarg + 4 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_inner = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; + cutoff[0] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + cutoff[1] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); iarg += 4; - } else if (strcmp(arg[iarg],"middle") == 0) { - if (iarg+4 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_middle = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; - cutoff[2] = utils::numeric(FLERR,arg[iarg+2],false,lmp); - cutoff[3] = utils::numeric(FLERR,arg[iarg+3],false,lmp); + } else if (strcmp(arg[iarg], "middle") == 0) { + if (iarg + 4 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_middle = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; + cutoff[2] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); + cutoff[3] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); iarg += 4; - } else if (strcmp(arg[iarg],"outer") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_outer = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "outer") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_outer = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"kspace") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal run_style respa command"); - level_kspace = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1; + } else if (strcmp(arg[iarg], "kspace") == 0) { + if (iarg + 2 > narg) error->all(FLERR, "Illegal run_style respa command"); + level_kspace = utils::inumeric(FLERR, arg[iarg + 1], false, lmp) - 1; iarg += 2; - } else if (strcmp(arg[iarg],"hybrid") == 0) { + } else if (strcmp(arg[iarg], "hybrid") == 0) { // the hybrid keyword requires a hybrid pair style - if (!utils::strmatch(force->pair_style,"^hybrid")) - error->all(FLERR,"Illegal run_style respa command"); + if (!utils::strmatch(force->pair_style, "^hybrid")) + error->all(FLERR, "Illegal run_style respa command"); PairHybrid *hybrid = (PairHybrid *) force->pair; nhybrid_styles = hybrid->nstyles; // each hybrid sub-style needs to be assigned to a respa level - if (iarg+nhybrid_styles > narg) - error->all(FLERR,"Illegal run_style respa command"); + if (iarg + nhybrid_styles > narg) error->all(FLERR, "Illegal run_style respa command"); hybrid_level = new int[nhybrid_styles]; hybrid_compute = new int[nhybrid_styles]; - for (int i=0; i < nhybrid_styles; ++i) { + for (int i = 0; i < nhybrid_styles; ++i) { ++iarg; - hybrid_level[i] = utils::inumeric(FLERR,arg[iarg],false,lmp)-1; + hybrid_level[i] = utils::inumeric(FLERR, arg[iarg], false, lmp) - 1; } ++iarg; - } else error->all(FLERR,"Illegal run_style respa command"); + } else + error->all(FLERR, "Illegal run_style respa command"); } // cannot specify both pair and inner/middle/outer - if (level_pair >= 0 && - (level_inner >= 0 || level_middle >= 0 || level_outer >= 0)) - error->all(FLERR,"Cannot set both respa pair and inner/middle/outer"); + if (level_pair >= 0 && (level_inner >= 0 || level_middle >= 0 || level_outer >= 0)) + error->all(FLERR, "Cannot set both respa pair and inner/middle/outer"); // if either inner and outer is specified, then both must be - if ((level_inner >= 0 && level_outer == -1) || - (level_outer >= 0 && level_inner == -1)) - error->all(FLERR,"Must set both respa inner and outer"); + if ((level_inner >= 0 && level_outer == -1) || (level_outer >= 0 && level_inner == -1)) + error->all(FLERR, "Must set both respa inner and outer"); // middle cannot be set without inner/outer if (level_middle >= 0 && level_inner == -1) - error->all(FLERR,"Cannot set respa middle without inner/outer"); + error->all(FLERR, "Cannot set respa middle without inner/outer"); // cannot combine hybrid with any of pair/inner/middle/outer - if ((nhybrid_styles > 0) && (level_pair >= 0 || level_inner >= 0 - || level_middle >= 0 || level_outer >= 0)) - error->all(FLERR,"Cannot set respa hybrid and " + if ((nhybrid_styles > 0) && + (level_pair >= 0 || level_inner >= 0 || level_middle >= 0 || level_outer >= 0)) + error->all(FLERR, + "Cannot set respa hybrid and " "any of pair/inner/middle/outer"); // set defaults if user did not specify level @@ -174,8 +171,7 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : if (level_dihedral == -1) level_dihedral = level_angle; if (level_improper == -1) level_improper = level_dihedral; - if (level_pair == -1 && level_inner == -1 && nhybrid_styles < 1) - level_pair = nlevels-1; + if (level_pair == -1 && level_inner == -1 && nhybrid_styles < 1) level_pair = nlevels - 1; if (level_kspace == -1 && level_pair >= 0) level_kspace = level_pair; if (level_kspace == -1 && level_pair == -1) { @@ -183,9 +179,8 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : level_kspace = level_outer; } else { int max_hybrid_level = -1; - for (int i=0; i < nhybrid_styles; ++i) { - if (max_hybrid_level < hybrid_level[i]) - max_hybrid_level = hybrid_level[i]; + for (int i = 0; i < nhybrid_styles; ++i) { + if (max_hybrid_level < hybrid_level[i]) max_hybrid_level = hybrid_level[i]; } level_kspace = max_hybrid_level; } @@ -196,59 +191,57 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : if (comm->me == 0) { std::string mesg = "Respa levels:\n"; for (int i = 0; i < nlevels; i++) { - mesg += fmt::format(" {} =",i+1); - if (level_bond == i) mesg += " bond"; - if (level_angle == i) mesg += " angle"; - if (level_dihedral == i) mesg += " dihedral"; - if (level_improper == i) mesg += " improper"; - if (level_pair == i) mesg += " pair"; - if (level_inner == i) mesg += " pair-inner"; - if (level_middle == i) mesg += " pair-middle"; - if (level_outer == i) mesg += " pair-outer"; - for (int j=0; j < nhybrid_styles; j++) - if (hybrid_level[j] == i) mesg += fmt::format(" hybrid-{}",j+1); - if (level_kspace == i) mesg += " kspace"; + mesg += fmt::format(" {} =", i + 1); + if (level_bond == i) mesg += " bond"; + if (level_angle == i) mesg += " angle"; + if (level_dihedral == i) mesg += " dihedral"; + if (level_improper == i) mesg += " improper"; + if (level_pair == i) mesg += " pair"; + if (level_inner == i) mesg += " pair-inner"; + if (level_middle == i) mesg += " pair-middle"; + if (level_outer == i) mesg += " pair-outer"; + for (int j = 0; j < nhybrid_styles; j++) + if (hybrid_level[j] == i) mesg += fmt::format(" hybrid-{}", j + 1); + if (level_kspace == i) mesg += " kspace"; mesg += "\n"; } - utils::logmesg(lmp,mesg); + utils::logmesg(lmp, mesg); } // check that levels are in correct order - if (level_angle < level_bond || level_dihedral < level_angle || - level_improper < level_dihedral) - error->all(FLERR,"Invalid order of forces within respa levels"); + if (level_angle < level_bond || level_dihedral < level_angle || level_improper < level_dihedral) + error->all(FLERR, "Invalid order of forces within respa levels"); if (level_pair >= 0) { if (level_pair < level_improper || level_kspace < level_pair) - error->all(FLERR,"Invalid order of forces within respa levels"); + error->all(FLERR, "Invalid order of forces within respa levels"); } if (level_pair == -1 && level_middle == -1 && nhybrid_styles < 1) { - if (level_inner < level_improper || level_outer < level_inner || - level_kspace < level_outer) - error->all(FLERR,"Invalid order of forces within respa levels"); + if (level_inner < level_improper || level_outer < level_inner || level_kspace < level_outer) + error->all(FLERR, "Invalid order of forces within respa levels"); } if (level_pair == -1 && level_middle >= 0) { - if (level_inner < level_improper || level_middle < level_inner || - level_outer < level_inner || level_kspace < level_outer) - error->all(FLERR,"Invalid order of forces within respa levels"); + if (level_inner < level_improper || level_middle < level_inner || level_outer < level_inner || + level_kspace < level_outer) + error->all(FLERR, "Invalid order of forces within respa levels"); } // warn if any levels are devoid of forces int flag = 0; for (int i = 0; i < nlevels; i++) - if (level_bond != i && level_angle != i && level_dihedral != i && - level_improper != i && level_pair != i && level_inner != i && - level_middle != i && level_outer != i && level_kspace != i) flag = 1; - if (flag && comm->me == 0) - error->warning(FLERR,"One or more respa levels compute no forces"); + if (level_bond != i && level_angle != i && level_dihedral != i && level_improper != i && + level_pair != i && level_inner != i && level_middle != i && level_outer != i && + level_kspace != i) + flag = 1; + if (flag && comm->me == 0) error->warning(FLERR, "One or more respa levels compute no forces"); // check cutoff consistency if inner/middle/outer are enabled if (level_inner >= 0 && cutoff[1] < cutoff[0]) - error->all(FLERR,"Respa inner cutoffs are invalid"); + error->all(FLERR, "Respa inner cutoffs are invalid"); if (level_middle >= 0 && (cutoff[3] < cutoff[2] || cutoff[2] < cutoff[1])) - error->all(FLERR,"Respa middle cutoffs are invalid"); + error->all(FLERR, "Respa middle cutoffs are invalid"); // set outer pair of cutoffs to inner pair if middle is not enabled @@ -275,12 +268,12 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Respa::~Respa() { - delete [] loop; - delete [] newton; - delete [] step; + delete[] loop; + delete[] newton; + delete[] step; if (nhybrid_styles > 0) { - delete [] hybrid_level; - delete [] hybrid_compute; + delete[] hybrid_level; + delete[] hybrid_compute; } } @@ -295,13 +288,13 @@ void Respa::init() // warn if no fixes if (modify->nfix == 0 && comm->me == 0) - error->warning(FLERR,"No fixes defined, atoms won't move"); + error->warning(FLERR, "No fixes defined, atoms won't move"); // create fix needed for storing atom-based respa level forces // will delete it at end of run // if supported, we also store torques on a per-level basis - std::string cmd = fmt::format("RESPA all RESPA {}",nlevels); + std::string cmd = fmt::format("RESPA all RESPA {}", nlevels); if (atom->torque_flag) cmd += " torque"; fix_respa = (FixRespa *) modify->add_fix(cmd); @@ -309,7 +302,7 @@ void Respa::init() if (level_inner >= 0) if (force->pair && force->pair->respa_enable == 0) - error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer"); + error->all(FLERR, "Pair style does not support rRESPA inner/middle/outer"); // virial_style = VIRIAL_PAIR (explicit) // since never computed implicitly with virial_fdotr_compute() like Verlet @@ -332,22 +325,22 @@ void Respa::init() // step[] = timestep for each level - step[nlevels-1] = update->dt; - for (int ilevel = nlevels-2; ilevel >= 0; ilevel--) - step[ilevel] = step[ilevel+1]/loop[ilevel]; + step[nlevels - 1] = update->dt; + for (int ilevel = nlevels - 2; ilevel >= 0; ilevel--) + step[ilevel] = step[ilevel + 1] / loop[ilevel]; // set newton flag for each level for (int ilevel = 0; ilevel < nlevels; ilevel++) { newton[ilevel] = 0; if (force->newton_bond) { - if (level_bond == ilevel || level_angle == ilevel || - level_dihedral == ilevel || level_improper == ilevel) + if (level_bond == ilevel || level_angle == ilevel || level_dihedral == ilevel || + level_improper == ilevel) newton[ilevel] = 1; } if (force->newton_pair) { - if (level_pair == ilevel || level_inner == ilevel || - level_middle == ilevel || level_outer == ilevel) + if (level_pair == ilevel || level_inner == ilevel || level_middle == ilevel || + level_outer == ilevel) newton[ilevel] = 1; if (nhybrid_styles > 0) { @@ -371,23 +364,21 @@ void Respa::setup(int flag) if (comm->me == 0 && screen) { std::string mesg = "Setting up r-RESPA run ...\n"; if (flag) { - mesg += fmt::format(" Unit style : {}\n",update->unit_style); + mesg += fmt::format(" Unit style : {}\n", update->unit_style); mesg += fmt::format(" Current step : {}\n", update->ntimestep); mesg += " Time steps :"; - for (int ilevel=0; ilevel < nlevels; ++ilevel) - mesg += fmt::format(" {}:{}",ilevel+1, step[ilevel]); + for (int ilevel = 0; ilevel < nlevels; ++ilevel) + mesg += fmt::format(" {}:{}", ilevel + 1, step[ilevel]); mesg += "\n r-RESPA fixes :"; - for (int l=0; l < modify->n_post_force_respa; ++l) { + for (int l = 0; l < modify->n_post_force_respa; ++l) { Fix *f = modify->fix[modify->list_post_force_respa[l]]; if (f->respa_level >= 0) - mesg += fmt::format(" {}:{}[{}]", - MIN(f->respa_level+1,nlevels), - f->style,f->id); + mesg += fmt::format(" {}:{}[{}]", MIN(f->respa_level + 1, nlevels), f->style, f->id); } mesg += "\n"; - fputs(mesg.c_str(),screen); + fputs(mesg.c_str(), screen); timer->print_timeout(screen); } } @@ -408,7 +399,7 @@ void Respa::setup(int flag) comm->exchange(); if (atom->sortfreq > 0) atom->sort(); comm->borders(); - if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + if (triclinic) domain->lamda2x(atom->nlocal + atom->nghost); domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); @@ -423,34 +414,26 @@ void Respa::setup(int flag) for (int ilevel = 0; ilevel < nlevels; ilevel++) { force_clear(newton[ilevel]); - modify->setup_pre_force_respa(vflag,ilevel); + modify->setup_pre_force_respa(vflag, ilevel); if (nhybrid_styles > 0) { set_compute_flags(ilevel); - force->pair->compute(eflag,vflag); + force->pair->compute(eflag, vflag); } - if (level_pair == ilevel && pair_compute_flag) - force->pair->compute(eflag,vflag); - if (level_inner == ilevel && pair_compute_flag) - force->pair->compute_inner(); - if (level_middle == ilevel && pair_compute_flag) - force->pair->compute_middle(); - if (level_outer == ilevel && pair_compute_flag) - force->pair->compute_outer(eflag,vflag); - if (level_bond == ilevel && force->bond) - force->bond->compute(eflag,vflag); - if (level_angle == ilevel && force->angle) - force->angle->compute(eflag,vflag); - if (level_dihedral == ilevel && force->dihedral) - force->dihedral->compute(eflag,vflag); - if (level_improper == ilevel && force->improper) - force->improper->compute(eflag,vflag); + if (level_pair == ilevel && pair_compute_flag) force->pair->compute(eflag, vflag); + if (level_inner == ilevel && pair_compute_flag) force->pair->compute_inner(); + if (level_middle == ilevel && pair_compute_flag) force->pair->compute_middle(); + if (level_outer == ilevel && pair_compute_flag) force->pair->compute_outer(eflag, vflag); + if (level_bond == ilevel && force->bond) force->bond->compute(eflag, vflag); + if (level_angle == ilevel && force->angle) force->angle->compute(eflag, vflag); + if (level_dihedral == ilevel && force->dihedral) force->dihedral->compute(eflag, vflag); + if (level_improper == ilevel && force->improper) force->improper->compute(eflag, vflag); if (level_kspace == ilevel && force->kspace) { force->kspace->setup(); - if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + if (kspace_compute_flag) force->kspace->compute(eflag, vflag); } - modify->setup_pre_reverse(eflag,vflag); + modify->setup_pre_reverse(eflag, vflag); if (newton[ilevel]) comm->reverse_comm(); copy_f_flevel(ilevel); } @@ -484,7 +467,7 @@ void Respa::setup_minimal(int flag) if (neighbor->style) neighbor->setup_bins(); comm->exchange(); comm->borders(); - if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + if (triclinic) domain->lamda2x(atom->nlocal + atom->nghost); domain->image_check(); domain->box_too_small_check(); modify->setup_pre_neighbor(); @@ -499,35 +482,27 @@ void Respa::setup_minimal(int flag) for (int ilevel = 0; ilevel < nlevels; ilevel++) { force_clear(newton[ilevel]); - modify->setup_pre_force_respa(vflag,ilevel); + modify->setup_pre_force_respa(vflag, ilevel); if (nhybrid_styles > 0) { set_compute_flags(ilevel); - force->pair->compute(eflag,vflag); + force->pair->compute(eflag, vflag); } - if (level_pair == ilevel && pair_compute_flag) - force->pair->compute(eflag,vflag); - if (level_inner == ilevel && pair_compute_flag) - force->pair->compute_inner(); - if (level_middle == ilevel && pair_compute_flag) - force->pair->compute_middle(); - if (level_outer == ilevel && pair_compute_flag) - force->pair->compute_outer(eflag,vflag); - if (level_bond == ilevel && force->bond) - force->bond->compute(eflag,vflag); - if (level_angle == ilevel && force->angle) - force->angle->compute(eflag,vflag); - if (level_dihedral == ilevel && force->dihedral) - force->dihedral->compute(eflag,vflag); - if (level_improper == ilevel && force->improper) - force->improper->compute(eflag,vflag); + if (level_pair == ilevel && pair_compute_flag) force->pair->compute(eflag, vflag); + if (level_inner == ilevel && pair_compute_flag) force->pair->compute_inner(); + if (level_middle == ilevel && pair_compute_flag) force->pair->compute_middle(); + if (level_outer == ilevel && pair_compute_flag) force->pair->compute_outer(eflag, vflag); + if (level_bond == ilevel && force->bond) force->bond->compute(eflag, vflag); + if (level_angle == ilevel && force->angle) force->angle->compute(eflag, vflag); + if (level_dihedral == ilevel && force->dihedral) force->dihedral->compute(eflag, vflag); + if (level_improper == ilevel && force->improper) force->improper->compute(eflag, vflag); if (level_kspace == ilevel && force->kspace) { force->kspace->setup(); - if (kspace_compute_flag) force->kspace->compute(eflag,vflag); + if (kspace_compute_flag) force->kspace->compute(eflag, vflag); } - modify->setup_pre_reverse(eflag,vflag); + modify->setup_pre_reverse(eflag, vflag); if (newton[ilevel]) comm->reverse_comm(); copy_f_flevel(ilevel); } @@ -554,7 +529,7 @@ void Respa::run(int n) ntimestep = ++update->ntimestep; ev_set(ntimestep); - recurse(nlevels-1); + recurse(nlevels - 1); // needed in case end_of_step() or output() use total force @@ -590,9 +565,9 @@ void Respa::cleanup() void Respa::reset_dt() { - step[nlevels-1] = update->dt; - for (int ilevel = nlevels-2; ilevel >= 0; ilevel--) - step[ilevel] = step[ilevel+1]/loop[ilevel]; + step[nlevels - 1] = update->dt; + for (int ilevel = nlevels - 2; ilevel >= 0; ilevel--) + step[ilevel] = step[ilevel + 1] / loop[ilevel]; } /* ---------------------------------------------------------------------- */ @@ -604,16 +579,15 @@ void Respa::recurse(int ilevel) for (int iloop = 0; iloop < loop[ilevel]; iloop++) { timer->stamp(); - modify->initial_integrate_respa(vflag,ilevel,iloop); - if (modify->n_post_integrate_respa) - modify->post_integrate_respa(ilevel,iloop); + modify->initial_integrate_respa(vflag, ilevel, iloop); + if (modify->n_post_integrate_respa) modify->post_integrate_respa(ilevel, iloop); timer->stamp(Timer::MODIFY); // at outermost level, check on rebuilding neighbor list // at innermost level, communicate // at middle levels, do nothing - if (ilevel == nlevels-1) { + if (ilevel == nlevels - 1) { int nflag = neighbor->decide(); if (nflag) { if (modify->n_pre_exchange) { @@ -630,10 +604,9 @@ void Respa::recurse(int ilevel) } timer->stamp(); comm->exchange(); - if (atom->sortfreq > 0 && - update->ntimestep >= atom->nextsort) atom->sort(); + if (atom->sortfreq > 0 && update->ntimestep >= atom->nextsort) atom->sort(); comm->borders(); - if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + if (triclinic) domain->lamda2x(atom->nlocal + atom->nghost); timer->stamp(Timer::COMM); if (modify->n_pre_neighbor) { modify->pre_neighbor(); @@ -664,7 +637,7 @@ void Respa::recurse(int ilevel) // b/c atoms migrated to new procs between short/long force calls // now they migrate at very start of rRESPA timestep, before all forces - if (ilevel) recurse(ilevel-1); + if (ilevel) recurse(ilevel - 1); // force computations // important that ordering is same as Verlet @@ -674,18 +647,18 @@ void Respa::recurse(int ilevel) force_clear(newton[ilevel]); if (modify->n_pre_force_respa) { timer->stamp(); - modify->pre_force_respa(vflag,ilevel,iloop); + modify->pre_force_respa(vflag, ilevel, iloop); timer->stamp(Timer::MODIFY); } timer->stamp(); if (nhybrid_styles > 0) { set_compute_flags(ilevel); - force->pair->compute(eflag,vflag); + force->pair->compute(eflag, vflag); timer->stamp(Timer::PAIR); } if (level_pair == ilevel && pair_compute_flag) { - force->pair->compute(eflag,vflag); + force->pair->compute(eflag, vflag); timer->stamp(Timer::PAIR); } if (level_inner == ilevel && pair_compute_flag) { @@ -697,32 +670,32 @@ void Respa::recurse(int ilevel) timer->stamp(Timer::PAIR); } if (level_outer == ilevel && pair_compute_flag) { - force->pair->compute_outer(eflag,vflag); + force->pair->compute_outer(eflag, vflag); timer->stamp(Timer::PAIR); } if (level_bond == ilevel && force->bond) { - force->bond->compute(eflag,vflag); + force->bond->compute(eflag, vflag); timer->stamp(Timer::BOND); } if (level_angle == ilevel && force->angle) { - force->angle->compute(eflag,vflag); + force->angle->compute(eflag, vflag); timer->stamp(Timer::BOND); } if (level_dihedral == ilevel && force->dihedral) { - force->dihedral->compute(eflag,vflag); + force->dihedral->compute(eflag, vflag); timer->stamp(Timer::BOND); } if (level_improper == ilevel && force->improper) { - force->improper->compute(eflag,vflag); + force->improper->compute(eflag, vflag); timer->stamp(Timer::BOND); } if (level_kspace == ilevel && kspace_compute_flag) { - force->kspace->compute(eflag,vflag); + force->kspace->compute(eflag, vflag); timer->stamp(Timer::KSPACE); } if (modify->n_pre_reverse) { - modify->pre_reverse(eflag,vflag); + modify->pre_reverse(eflag, vflag); timer->stamp(Timer::MODIFY); } @@ -731,9 +704,8 @@ void Respa::recurse(int ilevel) timer->stamp(Timer::COMM); } timer->stamp(); - if (modify->n_post_force_respa) - modify->post_force_respa(vflag,ilevel,iloop); - modify->final_integrate_respa(ilevel,iloop); + if (modify->n_post_force_respa) modify->post_force_respa(vflag, ilevel, iloop); + modify->final_integrate_respa(ilevel, iloop); timer->stamp(Timer::MODIFY); } @@ -756,9 +728,9 @@ void Respa::force_clear(int /*newtonflag*/) if (force->newton) nbytes += sizeof(double) * atom->nghost; if (nbytes) { - memset(&atom->f[0][0],0,3*nbytes); - if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); - if (extraflag) atom->avec->force_clear(0,nbytes); + memset(&atom->f[0][0], 0, 3 * nbytes); + if (torqueflag) memset(&atom->torque[0][0], 0, 3 * nbytes); + if (extraflag) atom->avec->force_clear(0, nbytes); } } @@ -848,9 +820,9 @@ void Respa::set_compute_flags(int ilevel) if (nhybrid_styles < 1) return; pair_compute = 0; - for (int i=0; i