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programming style and error message updates

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This commit is contained in:
Axel Kohlmeyer
2025-01-23 06:00:41 -05:00
parent 5803a62822
commit 57cc7b6817
2 changed files with 21 additions and 17 deletions
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10
src/DRUDE/compute_temp_drude.cpp
View File

@ -30,7 +30,7 @@ using namespace LAMMPS_NS;
ComputeTempDrude::ComputeTempDrude(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg)
{
if (narg != 3) error->all(FLERR, "Illegal compute temp command");
if (narg != 3) error->all(FLERR, "Incorrect number of arguments for compute temp/drude");
vector_flag = 1;
scalar_flag = 1;
@ -63,11 +63,13 @@ void ComputeTempDrude::init()
{
// Fix drude already checks that there is only one fix drude instance
auto &fixes = modify->get_fix_by_style("^drude$");
if (fixes.size() == 0) error->all(FLERR, "compute temp/drude requires fix drude");
if (fixes.size() == 0)
error->all(FLERR, Error::NOLASTLINE, "compute temp/drude requires fix drude");
fix_drude = dynamic_cast<FixDrude *>(fixes[0]);
if (!comm->ghost_velocity)
error->all(FLERR, "compute temp/drude requires ghost velocities. Use comm_modify vel yes");
error->all(FLERR, Error::NOLASTLINE,
"compute temp/drude requires ghost velocities. Use comm_modify vel yes");
}
/* ---------------------------------------------------------------------- */
@ -170,7 +172,7 @@ void ComputeTempDrude::compute_vector()
error->one(FLERR, "Drude atom for core atom ID {} is not defined", atom->tag[i]);
} else {
error->one(FLERR, "Drude atom ID {} for core atom ID {} is out of range", drudeid[i],
atom->tag[i]);
atom->tag[i]);
}
}
if (rmass) {

28
src/DRUDE/fix_drude.cpp
View File

@ -33,7 +33,9 @@ using namespace FixConst;
FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 3 + atom->ntypes) error->all(FLERR,"Illegal fix drude command");
if (narg != 3 + atom->ntypes)
error->all(FLERR,"Incorrect number of arguments ({} instead of {}) for fix drude command",
narg, 3 + atom->ntypes);
comm_border = 1; // drudeid
special_alter_flag = 1;
@ -49,7 +51,7 @@ FixDrude::FixDrude(LAMMPS *lmp, int narg, char **arg) :
else if (arg[i][0] == 'd' || arg[i][0] == 'D' || arg[i][0] == '2')
drudetype[i-2] = DRUDE_TYPE;
else
error->all(FLERR, "Illegal fix drude command");
error->all(FLERR, i, "Unknown drude type {} for atom type {}", arg[i], i-2);
}
drudeid = nullptr;
@ -82,7 +84,8 @@ FixDrude::~FixDrude()
void FixDrude::init()
{
if (modify->get_fix_by_style("^drude$").size() > 1) error->all(FLERR,"More than one fix drude");
if (modify->get_fix_by_style("^drude$").size() > 1)
error->all(FLERR, Error::NOLASTLINE, "More than one fix drude");
if (!rebuildflag) rebuild_special();
}
@ -106,8 +109,7 @@ void FixDrude::build_drudeid() {
std::vector<tagint> core_drude_vec;
partner_set = new std::set<tagint>[nlocal]; // Temporary sets of bond partner tags
if (atom->molecular == Atom::MOLECULAR)
{
if (atom->molecular == Atom::MOLECULAR) {
// Build list of my atoms' bond partners
for (int i=0; i<nlocal; i++) {
if (drudetype[type[i]] == NOPOL_TYPE) continue;
@ -117,9 +119,7 @@ void FixDrude::build_drudeid() {
core_drude_vec.push_back(atom->bond_atom[i][k]);
}
}
}
else
{
} else {
// Template case
class Molecule **atommols;
atommols = atom->avec->onemols;
@ -157,10 +157,10 @@ void FixDrude::build_drudeid() {
// At this point each of my Drudes knows its core.
// Send my list of Drudes to other procs and myself
// so that each core finds its Drude.
comm->ring(drude_vec.size(), sizeof(tagint),
(char *) drude_vec.data(),
comm->ring(drude_vec.size(), sizeof(tagint), (char *) drude_vec.data(),
3, ring_search_drudeid, nullptr, (void *)this, 1);
delete [] partner_set;
delete[] partner_set;
// Check if all cores have a drude particle attached
for (int i=0; i<nlocal; i++) {
if (drudetype[type[i]] == CORE_TYPE) {
@ -354,7 +354,8 @@ void FixDrude::rebuild_special() {
utils::logmesg(lmp, "New max number of 1-2 to 1-4 neighbors: {} (+{})\n", nspecmax, nspecmax - nspecmax_old);
if (atom->maxspecial < nspecmax)
error->all(FLERR, "Not enough space in special: extra/special/per/atom should be at least {}", nspecmax - nspecmax_old);
error->all(FLERR, Error::NOLASTLINE, "Not enough space for special neighbors list: "
"use extra/special/per/atom with at least a value of {}", nspecmax - nspecmax_old);
// Build list of cores' special lists to communicate to ghost drude particles
for (int i=0; i<nlocal; i++) {
@ -519,7 +520,8 @@ void FixDrude::ring_copy_drude(int size, char *cbuf, void *ptr) {
void FixDrude::set_arrays(int i) {
if (drudetype[atom->type[i]] != NOPOL_TYPE) {
if (atom->nspecial[i] == nullptr)
error->all(FLERR, "Polarizable atoms cannot be inserted with special lists info from the molecule template");
error->all(FLERR, Error::NOLASTLINE, "Polarizable atoms cannot be inserted "
"with special lists info from the molecule template");
drudeid[i] = atom->special[i][0]; // Drude partner should be at first place in the special list
} else {
drudeid[i] = 0;