ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

use get_(fix|compute)_by_id() instead of find_(fix|compute)()

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-10-20 02:47:26 -04:00
parent 8cd4460c62
commit 2e362b1f3f
10 changed files with 268 additions and 345 deletions
Download Patch File Download Diff File Expand all files Collapse all files

103
src/thermo.cpp
View File

@ -267,23 +267,20 @@ void Thermo::init()
// find current ptr for each Compute ID
int icompute;
for (i = 0; i < ncompute; i++) {
icompute = modify->find_compute(id_compute[i]);
if (icompute < 0) error->all(FLERR,"Could not find thermo compute ID");
computes[i] = modify->compute[icompute];
computes[i] = modify->get_compute_by_id(id_compute[i]);
if (!computes[i]) error->all(FLERR,"Could not find thermo compute with ID {}",id_compute[i]);
}
// find current ptr for each Fix ID
// check that fix frequency is acceptable with thermo output frequency
int ifix;
for (i = 0; i < nfix; i++) {
ifix = modify->find_fix(id_fix[i]);
if (ifix < 0) error->all(FLERR,"Could not find thermo fix ID");
fixes[i] = modify->fix[ifix];
fixes[i] = modify->get_fix_by_id(id_fix[i]);
if (!fixes[i]) error->all(FLERR,"Could not find thermo fix ID {}",id_fix[i]);
if (output->thermo_every % fixes[i]->global_freq)
error->all(FLERR,"Thermo and fix not computed at compatible times");
error->all(FLERR,"Thermo and fix {} not computed at compatible times",id_fix[i]);
}
// find current ptr for each Variable ID
@ -467,36 +464,33 @@ void Thermo::modify_params(int narg, char **arg)
if (strcmp(arg[iarg],"temp") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
if (index_temp < 0) error->all(FLERR,"Thermo style does not use temp");
delete [] id_compute[index_temp];
delete[] id_compute[index_temp];
id_compute[index_temp] = utils::strdup(arg[iarg+1]);
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0)
error->all(FLERR,"Could not find thermo_modify temperature ID");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(arg[iarg+1]);
if (!temperature)
error->all(FLERR,"Could not find thermo_modify temperature compute {}",arg[iarg+1]);
if (temperature->tempflag == 0)
error->all(FLERR,"Thermo_modify temperature ID does not "
"compute temperature");
error->all(FLERR,"Thermo_modify compute {} does not compute temperature",arg[iarg+1]);
if (temperature->igroup != 0 && comm->me == 0)
error->warning(FLERR,
"Temperature for thermo pressure is not for group all");
error->warning(FLERR,"Temperature for thermo pressure is not for group all");
// reset id_temp of pressure to new temperature ID
// either pressure currently being used by thermo or "thermo_press"
Compute *pcompute;
if (index_press_scalar >= 0) {
icompute = modify->find_compute(id_compute[index_press_scalar]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
pcompute = modify->get_compute_by_id(id_compute[index_press_scalar]);
if (!pcompute) error->all(FLERR, "Pressure compute {} for thermo output does not exist",
id_compute[index_press_scalar]);
} else if (index_press_vector >= 0) {
icompute = modify->find_compute(id_compute[index_press_vector]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
} else icompute = modify->find_compute("thermo_press");
modify->compute[icompute]->reset_extra_compute_fix(arg[iarg+1]);
pcompute = modify->get_compute_by_id(id_compute[index_press_vector]);
if (!pcompute) error->all(FLERR,"Pressure compute {} for thermo output does not exist",
id_compute[index_press_vector]);
} else pcompute = modify->get_compute_by_id("thermo_press");
pcompute->reset_extra_compute_fix(arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"press") == 0) {
@ -513,13 +507,12 @@ void Thermo::modify_params(int narg, char **arg)
id_compute[index_press_vector] = utils::strdup(arg[iarg+1]);
}
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all(FLERR,
"Could not find thermo_modify pressure ID");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(arg[iarg+1]);
if (!pressure)
error->all(FLERR,"Could not find thermo_modify pressure compute {}",arg[iarg+1]);
if (pressure->pressflag == 0)
error->all(FLERR,"Thermo_modify pressure ID does not compute pressure");
error->all(FLERR,"Thermo_modify compute {} does not compute pressure",arg[iarg+1]);
iarg += 2;
@ -912,24 +905,24 @@ void Thermo::parse_fields(char *str)
argindex2[nfield] = (argi.get_dim() > 1) ? argi.get_index2() : 0;
if (argi.get_type() == ArgInfo::COMPUTE) {
int n = modify->find_compute(argi.get_name());
if (n < 0) error->all(FLERR,"Could not find thermo custom compute ID");
if (argindex1[nfield] == 0 && modify->compute[n]->scalar_flag == 0)
auto icompute = modify->get_compute_by_id(argi.get_name());
if (!icompute) error->all(FLERR,"Could not find thermo custom compute ID");
if (argindex1[nfield] == 0 && icompute->scalar_flag == 0)
error->all(FLERR,"Thermo compute does not compute scalar");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->compute[n]->vector_flag == 0)
if (icompute->vector_flag == 0)
error->all(FLERR,"Thermo compute does not compute vector");
if (argindex1[nfield] > modify->compute[n]->size_vector &&
modify->compute[n]->size_vector_variable == 0)
if (argindex1[nfield] > icompute->size_vector &&
icompute->size_vector_variable == 0)
error->all(FLERR,"Thermo compute vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->compute[n]->array_flag == 0)
if (icompute->array_flag == 0)
error->all(FLERR,"Thermo compute does not compute array");
if (argindex1[nfield] > modify->compute[n]->size_array_rows &&
modify->compute[n]->size_array_rows_variable == 0)
if (argindex1[nfield] > icompute->size_array_rows &&
icompute->size_array_rows_variable == 0)
error->all(FLERR,"Thermo compute array is accessed out-of-range");
if (argindex2[nfield] > modify->compute[n]->size_array_cols)
if (argindex2[nfield] > icompute->size_array_cols)
error->all(FLERR,"Thermo compute array is accessed out-of-range");
}
@ -942,24 +935,24 @@ void Thermo::parse_fields(char *str)
addfield(word.c_str(), &Thermo::compute_compute, FLOAT);
} else if (argi.get_type() == ArgInfo::FIX) {
int n = modify->find_fix(argi.get_name());
if (n < 0) error->all(FLERR,"Could not find thermo custom fix ID");
if (argindex1[nfield] == 0 && modify->fix[n]->scalar_flag == 0)
auto ifix = modify->get_fix_by_id(argi.get_name());
if (!ifix) error->all(FLERR,"Could not find thermo custom fix ID");
if (argindex1[nfield] == 0 && ifix->scalar_flag == 0)
error->all(FLERR,"Thermo fix does not compute scalar");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->fix[n]->vector_flag == 0)
if (ifix->vector_flag == 0)
error->all(FLERR,"Thermo fix does not compute vector");
if (argindex1[nfield] > modify->fix[n]->size_vector &&
modify->fix[n]->size_vector_variable == 0)
if (argindex1[nfield] > ifix->size_vector &&
ifix->size_vector_variable == 0)
error->all(FLERR,"Thermo fix vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->fix[n]->array_flag == 0)
if (ifix->array_flag == 0)
error->all(FLERR,"Thermo fix does not compute array");
if (argindex1[nfield] > modify->fix[n]->size_array_rows &&
modify->fix[n]->size_array_rows_variable == 0)
if (argindex1[nfield] > ifix->size_array_rows &&
ifix->size_array_rows_variable == 0)
error->all(FLERR,"Thermo fix array is accessed out-of-range");
if (argindex2[nfield] > modify->fix[n]->size_array_cols)
if (argindex2[nfield] > ifix->size_array_cols)
error->all(FLERR,"Thermo fix array is accessed out-of-range");
}
@ -971,11 +964,9 @@ void Thermo::parse_fields(char *str)
if (n < 0)
error->all(FLERR,"Could not find thermo custom variable name");
if (argindex1[nfield] == 0 && input->variable->equalstyle(n) == 0)
error->all(FLERR,
"Thermo custom variable is not equal-style variable");
error->all(FLERR,"Thermo custom variable is not equal-style variable");
if (argindex1[nfield] && input->variable->vectorstyle(n) == 0)
error->all(FLERR,
"Thermo custom variable is not vector-style variable");
error->all(FLERR,"Thermo custom variable is not vector-style variable");
if (argindex2[nfield])
error->all(FLERR,"Thermo custom variable cannot have two indices");