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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2021-10-20 02:48:15 -04:00
parent 2e362b1f3f
commit 682f862f43
1 changed files with 162 additions and 190 deletions
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120
src/respa.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
@ -46,9 +45,8 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Respa::Respa(LAMMPS *lmp, int narg, char **arg) : Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
Integrate(lmp, narg, arg), Integrate(lmp, narg, arg), step(nullptr), loop(nullptr), hybrid_level(nullptr),
step(nullptr), loop(nullptr), hybrid_level(nullptr), hybrid_compute(nullptr), hybrid_compute(nullptr), newton(nullptr), fix_respa(nullptr)
newton(nullptr), fix_respa(nullptr)
{ {
nhybrid_styles = 0; 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");
@ -126,8 +124,7 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
PairHybrid *hybrid = (PairHybrid *) force->pair; PairHybrid *hybrid = (PairHybrid *) force->pair;
nhybrid_styles = hybrid->nstyles; nhybrid_styles = hybrid->nstyles;
// each hybrid sub-style needs to be assigned to a respa level // each hybrid sub-style needs to be assigned to a respa level
if (iarg+nhybrid_styles > narg) if (iarg + nhybrid_styles > narg) error->all(FLERR, "Illegal run_style respa command");
error->all(FLERR,"Illegal run_style respa command");
hybrid_level = new int[nhybrid_styles]; hybrid_level = new int[nhybrid_styles];
hybrid_compute = 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) {
@ -135,19 +132,18 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
hybrid_level[i] = utils::inumeric(FLERR, arg[iarg], false, lmp) - 1; hybrid_level[i] = utils::inumeric(FLERR, arg[iarg], false, lmp) - 1;
} }
++iarg; ++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 // cannot specify both pair and inner/middle/outer
if (level_pair >= 0 && if (level_pair >= 0 && (level_inner >= 0 || level_middle >= 0 || level_outer >= 0))
(level_inner >= 0 || level_middle >= 0 || level_outer >= 0))
error->all(FLERR, "Cannot set both respa pair and inner/middle/outer"); error->all(FLERR, "Cannot set both respa pair and inner/middle/outer");
// if either inner and outer is specified, then both must be // if either inner and outer is specified, then both must be
if ((level_inner >= 0 && level_outer == -1) || if ((level_inner >= 0 && level_outer == -1) || (level_outer >= 0 && level_inner == -1))
(level_outer >= 0 && level_inner == -1))
error->all(FLERR, "Must set both respa inner and outer"); error->all(FLERR, "Must set both respa inner and outer");
// middle cannot be set without inner/outer // middle cannot be set without inner/outer
@ -157,9 +153,10 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
// cannot combine hybrid with any of pair/inner/middle/outer // cannot combine hybrid with any of pair/inner/middle/outer
if ((nhybrid_styles > 0) && (level_pair >= 0 || level_inner >= 0 if ((nhybrid_styles > 0) &&
|| level_middle >= 0 || level_outer >= 0)) (level_pair >= 0 || level_inner >= 0 || level_middle >= 0 || level_outer >= 0))
error->all(FLERR,"Cannot set respa hybrid and " error->all(FLERR,
"Cannot set respa hybrid and "
"any of pair/inner/middle/outer"); "any of pair/inner/middle/outer");
// set defaults if user did not specify level // 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_dihedral == -1) level_dihedral = level_angle;
if (level_improper == -1) level_improper = level_dihedral; if (level_improper == -1) level_improper = level_dihedral;
if (level_pair == -1 && level_inner == -1 && nhybrid_styles < 1) if (level_pair == -1 && level_inner == -1 && nhybrid_styles < 1) level_pair = nlevels - 1;
level_pair = nlevels-1;
if (level_kspace == -1 && level_pair >= 0) level_kspace = level_pair; if (level_kspace == -1 && level_pair >= 0) level_kspace = level_pair;
if (level_kspace == -1 && level_pair == -1) { if (level_kspace == -1 && level_pair == -1) {
@ -184,8 +180,7 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
} else { } else {
int max_hybrid_level = -1; int max_hybrid_level = -1;
for (int i = 0; i < nhybrid_styles; ++i) { for (int i = 0; i < nhybrid_styles; ++i) {
if (max_hybrid_level < hybrid_level[i]) if (max_hybrid_level < hybrid_level[i]) max_hybrid_level = hybrid_level[i];
max_hybrid_level = hybrid_level[i];
} }
level_kspace = max_hybrid_level; level_kspace = max_hybrid_level;
} }
@ -215,21 +210,19 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
// check that levels are in correct order // check that levels are in correct order
if (level_angle < level_bond || level_dihedral < level_angle || if (level_angle < level_bond || level_dihedral < level_angle || level_improper < level_dihedral)
level_improper < level_dihedral)
error->all(FLERR, "Invalid order of forces within respa levels"); error->all(FLERR, "Invalid order of forces within respa levels");
if (level_pair >= 0) { if (level_pair >= 0) {
if (level_pair < level_improper || level_kspace < level_pair) 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_pair == -1 && level_middle == -1 && nhybrid_styles < 1) {
if (level_inner < level_improper || level_outer < level_inner || if (level_inner < level_improper || level_outer < level_inner || level_kspace < level_outer)
level_kspace < level_outer)
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 >= 0) { if (level_pair == -1 && level_middle >= 0) {
if (level_inner < level_improper || level_middle < level_inner || if (level_inner < level_improper || level_middle < level_inner || level_outer < level_inner ||
level_outer < level_inner || level_kspace < level_outer) level_kspace < level_outer)
error->all(FLERR, "Invalid order of forces within respa levels"); error->all(FLERR, "Invalid order of forces within respa levels");
} }
@ -237,11 +230,11 @@ Respa::Respa(LAMMPS *lmp, int narg, char **arg) :
int flag = 0; int flag = 0;
for (int i = 0; i < nlevels; i++) for (int i = 0; i < nlevels; i++)
if (level_bond != i && level_angle != i && level_dihedral != i && if (level_bond != i && level_angle != i && level_dihedral != i && level_improper != i &&
level_improper != i && level_pair != i && level_inner != i && level_pair != i && level_inner != i && level_middle != i && level_outer != i &&
level_middle != i && level_outer != i && level_kspace != i) flag = 1; level_kspace != i)
if (flag && comm->me == 0) flag = 1;
error->warning(FLERR,"One or more respa levels compute no forces"); 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 // check cutoff consistency if inner/middle/outer are enabled
@ -341,13 +334,13 @@ void Respa::init()
for (int ilevel = 0; ilevel < nlevels; ilevel++) { for (int ilevel = 0; ilevel < nlevels; ilevel++) {
newton[ilevel] = 0; newton[ilevel] = 0;
if (force->newton_bond) { if (force->newton_bond) {
if (level_bond == ilevel || level_angle == ilevel || if (level_bond == ilevel || level_angle == ilevel || level_dihedral == ilevel ||
level_dihedral == ilevel || level_improper == ilevel) level_improper == ilevel)
newton[ilevel] = 1; newton[ilevel] = 1;
} }
if (force->newton_pair) { if (force->newton_pair) {
if (level_pair == ilevel || level_inner == ilevel || if (level_pair == ilevel || level_inner == ilevel || level_middle == ilevel ||
level_middle == ilevel || level_outer == ilevel) level_outer == ilevel)
newton[ilevel] = 1; newton[ilevel] = 1;
if (nhybrid_styles > 0) { if (nhybrid_styles > 0) {
@ -382,9 +375,7 @@ void Respa::setup(int flag)
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]]; Fix *f = modify->fix[modify->list_post_force_respa[l]];
if (f->respa_level >= 0) if (f->respa_level >= 0)
mesg += fmt::format(" {}:{}[{}]", mesg += fmt::format(" {}:{}[{}]", MIN(f->respa_level + 1, nlevels), f->style, f->id);
MIN(f->respa_level+1,nlevels),
f->style,f->id);
} }
mesg += "\n"; mesg += "\n";
fputs(mesg.c_str(), screen); fputs(mesg.c_str(), screen);
@ -429,22 +420,14 @@ void Respa::setup(int flag)
set_compute_flags(ilevel); set_compute_flags(ilevel);
force->pair->compute(eflag, vflag); force->pair->compute(eflag, vflag);
} }
if (level_pair == ilevel && pair_compute_flag) if (level_pair == ilevel && pair_compute_flag) force->pair->compute(eflag, vflag);
force->pair->compute(eflag,vflag); if (level_inner == ilevel && pair_compute_flag) force->pair->compute_inner();
if (level_inner == ilevel && pair_compute_flag) if (level_middle == ilevel && pair_compute_flag) force->pair->compute_middle();
force->pair->compute_inner(); if (level_outer == ilevel && pair_compute_flag) force->pair->compute_outer(eflag, vflag);
if (level_middle == ilevel && pair_compute_flag) if (level_bond == ilevel && force->bond) force->bond->compute(eflag, vflag);
force->pair->compute_middle(); if (level_angle == ilevel && force->angle) force->angle->compute(eflag, vflag);
if (level_outer == ilevel && pair_compute_flag) if (level_dihedral == ilevel && force->dihedral) force->dihedral->compute(eflag, vflag);
force->pair->compute_outer(eflag,vflag); if (level_improper == ilevel && force->improper) force->improper->compute(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) { if (level_kspace == ilevel && force->kspace) {
force->kspace->setup(); force->kspace->setup();
if (kspace_compute_flag) force->kspace->compute(eflag, vflag); if (kspace_compute_flag) force->kspace->compute(eflag, vflag);
@ -506,22 +489,14 @@ void Respa::setup_minimal(int flag)
force->pair->compute(eflag, vflag); force->pair->compute(eflag, vflag);
} }
if (level_pair == ilevel && pair_compute_flag) if (level_pair == ilevel && pair_compute_flag) force->pair->compute(eflag, vflag);
force->pair->compute(eflag,vflag); if (level_inner == ilevel && pair_compute_flag) force->pair->compute_inner();
if (level_inner == ilevel && pair_compute_flag) if (level_middle == ilevel && pair_compute_flag) force->pair->compute_middle();
force->pair->compute_inner(); if (level_outer == ilevel && pair_compute_flag) force->pair->compute_outer(eflag, vflag);
if (level_middle == ilevel && pair_compute_flag) if (level_bond == ilevel && force->bond) force->bond->compute(eflag, vflag);
force->pair->compute_middle(); if (level_angle == ilevel && force->angle) force->angle->compute(eflag, vflag);
if (level_outer == ilevel && pair_compute_flag) if (level_dihedral == ilevel && force->dihedral) force->dihedral->compute(eflag, vflag);
force->pair->compute_outer(eflag,vflag); if (level_improper == ilevel && force->improper) force->improper->compute(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) { if (level_kspace == ilevel && force->kspace) {
force->kspace->setup(); force->kspace->setup();
if (kspace_compute_flag) force->kspace->compute(eflag, vflag); if (kspace_compute_flag) force->kspace->compute(eflag, vflag);
@ -605,8 +580,7 @@ void Respa::recurse(int ilevel)
timer->stamp(); timer->stamp();
modify->initial_integrate_respa(vflag, ilevel, iloop); modify->initial_integrate_respa(vflag, ilevel, iloop);
if (modify->n_post_integrate_respa) if (modify->n_post_integrate_respa) modify->post_integrate_respa(ilevel, iloop);
modify->post_integrate_respa(ilevel,iloop);
timer->stamp(Timer::MODIFY); timer->stamp(Timer::MODIFY);
// at outermost level, check on rebuilding neighbor list // at outermost level, check on rebuilding neighbor list
@ -630,8 +604,7 @@ void Respa::recurse(int ilevel)
} }
timer->stamp(); timer->stamp();
comm->exchange(); comm->exchange();
if (atom->sortfreq > 0 && if (atom->sortfreq > 0 && update->ntimestep >= atom->nextsort) atom->sort();
update->ntimestep >= atom->nextsort) atom->sort();
comm->borders(); comm->borders();
if (triclinic) domain->lamda2x(atom->nlocal + atom->nghost); if (triclinic) domain->lamda2x(atom->nlocal + atom->nghost);
timer->stamp(Timer::COMM); timer->stamp(Timer::COMM);
@ -731,8 +704,7 @@ void Respa::recurse(int ilevel)
timer->stamp(Timer::COMM); timer->stamp(Timer::COMM);
} }
timer->stamp(); timer->stamp();
if (modify->n_post_force_respa) if (modify->n_post_force_respa) modify->post_force_respa(vflag, ilevel, iloop);
modify->post_force_respa(vflag,ilevel,iloop);
modify->final_integrate_respa(ilevel, iloop); modify->final_integrate_respa(ilevel, iloop);
timer->stamp(Timer::MODIFY); timer->stamp(Timer::MODIFY);
} }