tx258/lammps-gran-kokkos
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programming style updates

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This commit is contained in:
Axel Kohlmeyer
2022-03-08 05:15:44 -05:00
parent 795f24c3ff
commit 5242409ebd
1 changed files with 16 additions and 28 deletions
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44
src/KIM/pair_kim.cpp
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@ -148,16 +148,16 @@ PairKIM::PairKIM(LAMMPS *lmp) :
PairKIM::~PairKIM()
{
// clean up kim_modelname
if (kim_modelname != nullptr) delete [] kim_modelname;
if (kim_modelname != nullptr) delete[] kim_modelname;
// clean up lammps atom species number to unique particle names mapping
if (lmps_unique_elements)
for (int i = 0; i < lmps_num_unique_elements; i++)
delete [] lmps_unique_elements[i];
delete [] lmps_unique_elements;
delete[] lmps_unique_elements[i];
delete[] lmps_unique_elements;
if (kim_particle_codes_ok) {
delete [] kim_particle_codes;
delete[] kim_particle_codes;
kim_particle_codes = nullptr;
kim_particle_codes_ok = false;
}
@ -168,7 +168,7 @@ PairKIM::~PairKIM()
memory->destroy(lmps_stripped_neigh_list);
// clean up lmps_stripped_neigh_ptr
if (lmps_stripped_neigh_ptr) {
delete [] lmps_stripped_neigh_ptr;
delete[] lmps_stripped_neigh_ptr;
lmps_stripped_neigh_ptr = nullptr;
}
@ -177,15 +177,12 @@ PairKIM::~PairKIM()
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
delete [] lmps_map_species_to_unique;
delete[] lmps_map_species_to_unique;
lmps_map_species_to_unique = nullptr;
}
// clean up neighborlist pointers
if (neighborLists) {
delete [] neighborLists;
neighborLists = nullptr;
}
delete[] neighborLists;
// clean up KIM interface (if necessary)
kim_free();
@ -331,7 +328,7 @@ void PairKIM::settings(int narg, char **arg)
// set KIM Model name
if (kim_modelname != nullptr) {
delete [] kim_modelname;
delete[] kim_modelname;
kim_modelname = nullptr;
}
kim_modelname = utils::strdup(arg[0]);
@ -381,8 +378,8 @@ void PairKIM::coeff(int narg, char **arg)
// if called multiple times: update lmps_unique_elements
if (lmps_unique_elements) {
for (i = 0; i < lmps_num_unique_elements; i++)
delete [] lmps_unique_elements[i];
delete [] lmps_unique_elements;
delete[] lmps_unique_elements[i];
delete[] lmps_unique_elements;
}
lmps_unique_elements = new char*[atom->ntypes];
for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = nullptr;
@ -417,7 +414,7 @@ void PairKIM::coeff(int narg, char **arg)
// setup mapping between LAMMPS unique elements and KIM species codes
if (kim_particle_codes_ok) {
delete [] kim_particle_codes;
delete[] kim_particle_codes;
kim_particle_codes = nullptr;
kim_particle_codes_ok = false;
}
@ -562,10 +559,7 @@ void PairKIM::coeff(int narg, char **arg)
&kim_number_of_neighbor_lists,
&kim_cutoff_values,
&modelWillNotRequestNeighborsOfNoncontributingParticles);
if (neighborLists) {
delete [] neighborLists;
neighborLists = nullptr;
}
delete[] neighborLists;
neighborLists = new NeighList*[kim_number_of_neighbor_lists];
}
}
@ -588,11 +582,10 @@ void PairKIM::init_style()
memory->create(lmps_stripped_neigh_list,
kim_number_of_neighbor_lists*neighbor->oneatom,
"pair:lmps_stripped_neigh_list");
delete [] lmps_stripped_neigh_ptr;
delete[] lmps_stripped_neigh_ptr;
lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
lmps_stripped_neigh_ptr[i]
= &(lmps_stripped_neigh_list[i*(neighbor->oneatom)]);
lmps_stripped_neigh_ptr[i] = &(lmps_stripped_neigh_list[i*(neighbor->oneatom)]);
}
// make sure comm_reverse expects (at most) 9 values when newton is off
@ -611,9 +604,6 @@ void PairKIM::init_style()
error->all(FLERR,"Illegal neighbor request (force cutoff <= skin)");
req->set_cutoff(kim_cutoff_values[i] + neighbor->skin);
}
// increment instance_me in case of need to change the neighbor list
// request settings
instance_me += 1;
}
/* ----------------------------------------------------------------------
@ -882,10 +872,8 @@ void PairKIM::kim_init()
&kim_number_of_neighbor_lists,
&kim_cutoff_values,
&modelWillNotRequestNeighborsOfNoncontributingParticles);
if (neighborLists) {
delete [] neighborLists;
neighborLists = nullptr;
}
delete[] neighborLists;
neighborLists = new NeighList*[kim_number_of_neighbor_lists];
kimerror = KIM_ComputeArguments_SetArgumentPointerInteger(pargs,