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clang-format apip package.

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This commit is contained in:
David Immel
2025-06-05 20:46:32 +02:00
parent 6c798f1847
commit e5f0e23a11
4 changed files with 33 additions and 20 deletions
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24
src/APIP/atom_vec_apip.cpp
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@ -25,8 +25,8 @@ AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp)
mass_type = PER_TYPE; mass_type = PER_TYPE;
forceclearflag = 1; forceclearflag = 1;
double *apip_lambda, *apip_lambda_input, *apip_lambda_input_ta, *apip_lambda_const, *apip_e_fast, *apip_e_precise, double *apip_lambda, *apip_lambda_input, *apip_lambda_input_ta, *apip_lambda_const, *apip_e_fast,
**apip_f_const_lambda, **apip_f_dyn_lambda; *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda;
int *apip_lambda_required; int *apip_lambda_required;
atom->apip_lambda_flag = 1; atom->apip_lambda_flag = 1;
atom->apip_lambda_input_flag = 1; atom->apip_lambda_input_flag = 1;
@ -44,17 +44,23 @@ AtomVecApip::AtomVecApip(LAMMPS *lmp) : AtomVec(lmp)
// except: fields_data_atom & fields_data_vel must match data file // except: fields_data_atom & fields_data_vel must match data file
// The full list of fields is in atom_vec.cpp // The full list of fields is in atom_vec.cpp
fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const"}; fields_copy = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta",
fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; "apip_lambda_const"};
fields_comm = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta",
"apip_lambda_const"};
fields_comm_vel = {}; fields_comm_vel = {};
fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; fields_border = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta",
"apip_lambda_const"};
fields_border_vel = {}; fields_border_vel = {};
fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta", "apip_lambda_const"}; fields_exchange = {"apip_lambda", "apip_lambda_required", "apip_lambda_input_ta",
fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const"}; "apip_lambda_const"};
fields_restart = {"apip_lambda", "apip_lambda_required", "apip_lambda_input",
"apip_lambda_input_ta", "apip_lambda_const"};
fields_create = {}; fields_create = {};
fields_grow = { fields_grow = {
"apip_lambda", "apip_lambda_required", "apip_lambda_input", "apip_lambda_input_ta", "apip_lambda_const", "apip_lambda", "apip_lambda_required", "apip_lambda_input",
"apip_e_fast", "apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory "apip_lambda_input_ta", "apip_lambda_const", "apip_e_fast",
"apip_e_precise", "apip_f_const_lambda", "apip_f_dyn_lambda"}; // allocates memory
fields_reverse = {"apip_f_const_lambda", fields_reverse = {"apip_f_const_lambda",
"apip_f_dyn_lambda"}; // communication of force after calculation "apip_f_dyn_lambda"}; // communication of force after calculation
fields_data_atom = {"id", "type", "x"}; fields_data_atom = {"id", "type", "x"};

4
src/APIP/atom_vec_apip.h
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@ -34,8 +34,8 @@ class AtomVecApip : public AtomVec {
void data_atom_post(int) override; void data_atom_post(int) override;
protected: protected:
double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast, *apip_e_precise, double *apip_lambda, *apip_lambda_input, *apip_lambda_const, *apip_lambda_input_ta, *apip_e_fast,
**apip_f_const_lambda, **apip_f_dyn_lambda; *apip_e_precise, **apip_f_const_lambda, **apip_f_dyn_lambda;
int *apip_lambda_required; int *apip_lambda_required;
}; };

10
src/APIP/fix_lambda_apip.cpp
View File

@ -154,7 +154,9 @@ FixLambdaAPIP::FixLambdaAPIP(LAMMPS *lmp, int narg, char **arg) :
if (!atom->apip_lambda_const_flag) { if (!atom->apip_lambda_const_flag) {
error->all(FLERR, "fix lambda requires atomic style with lambda_const."); error->all(FLERR, "fix lambda requires atomic style with lambda_const.");
} }
if (!atom->apip_lambda_flag) { error->all(FLERR, "fix lambda requires atomic style with lambda."); } if (!atom->apip_lambda_flag) {
error->all(FLERR, "fix lambda requires atomic style with lambda.");
}
if (!atom->apip_lambda_input_flag) { if (!atom->apip_lambda_input_flag) {
error->all(FLERR, "fix lambda requires atomic style with lambda_input."); error->all(FLERR, "fix lambda requires atomic style with lambda_input.");
} }
@ -243,9 +245,9 @@ void FixLambdaAPIP::init()
// warn if there is no fix lambda_thermostat/apip // warn if there is no fix lambda_thermostat/apip
if (comm->me == 0 && modify->get_fix_by_style("lambda_thermostat/apip").size() == 0) if (comm->me == 0 && modify->get_fix_by_style("lambda_thermostat/apip").size() == 0)
error->warning( error->warning(FLERR,
FLERR, "The energy is not conserved when lambda changes as fix lambda_thermostat/apip "
"The energy is not conserved when lambda changes as fix lambda_thermostat/apip is not used."); "is not used.");
Pair *pair_tmp; Pair *pair_tmp;
// lambda_input // lambda_input

15
src/APIP/fix_lambda_thermostat_apip.cpp
View File

@ -60,7 +60,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a
for (int iarg = 3; iarg < narg; iarg++) { for (int iarg = 3; iarg < narg; iarg++) {
if (strcmp(arg[iarg], "seed") == 0) { if (strcmp(arg[iarg], "seed") == 0) {
if (iarg + 1 >= narg) error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument"); if (iarg + 1 >= narg)
error->all(FLERR, "fix lambda_thermostat/apip: seed requires one argument");
seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat/apip seed <= 0"); } if (seed <= 0) { error->all(FLERR, "fix lambda_thermostat/apip seed <= 0"); }
iarg++; iarg++;
@ -124,7 +125,8 @@ FixLambdaThermostatAPIP::FixLambdaThermostatAPIP(LAMMPS *lmp, int narg, char **a
// zero the array since a variable may access it before first run // zero the array since a variable may access it before first run
nmax_stats = atom->nmax; nmax_stats = atom->nmax;
memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats"); memory->create(peratom_stats, nmax_stats, size_peratom_cols,
"lambda_thermostat/apip:peratom_stats");
array_atom = peratom_stats; array_atom = peratom_stats;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;
@ -173,7 +175,8 @@ void FixLambdaThermostatAPIP::init()
int counter = 0; int counter = 0;
for (int i = 0; i < modify->nfix; i++) for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style, "lambda_thermostat/apip") == 0) counter++; if (strcmp(modify->fix[i]->style, "lambda_thermostat/apip") == 0) counter++;
if (counter > 1) error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip"); if (counter > 1)
error->all(FLERR, "fix lambda_thermostat/apip: more than one fix lambda_thermostat/apip");
// local neighbor list // local neighbor list
// create pages if first time or if neighbor pgsize/oneatom has changed // create pages if first time or if neighbor pgsize/oneatom has changed
@ -308,7 +311,8 @@ void FixLambdaThermostatAPIP::init_peratom_stats()
if (atom->nmax > nmax_stats) { if (atom->nmax > nmax_stats) {
memory->destroy(peratom_stats); memory->destroy(peratom_stats);
nmax_stats = atom->nmax; nmax_stats = atom->nmax;
memory->create(peratom_stats, nmax_stats, size_peratom_cols, "lambda_thermostat/apip:peratom_stats"); memory->create(peratom_stats, nmax_stats, size_peratom_cols,
"lambda_thermostat/apip:peratom_stats");
array_atom = peratom_stats; array_atom = peratom_stats;
} }
@ -472,7 +476,8 @@ void FixLambdaThermostatAPIP::apply_thermostat()
// rescale velocities relative to centre of mass velocity // rescale velocities relative to centre of mass velocity
const int n_ngh = MIN(rescaling_N_neighbours, jnum); const int n_ngh = MIN(rescaling_N_neighbours, jnum);
if (n_ngh < 2) if (n_ngh < 2)
error->one(FLERR, "fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}", error->one(FLERR,
"fix lambda_thermostat/apip: rescaling not possible for local ngh list size {}",
jnum); jnum);
// 1. calculate centre of mass velocity // 1. calculate centre of mass velocity