programming style updates
This commit is contained in:
Axel Kohlmeyer
@ -134,13 +134,11 @@ PairKIM::PairKIM(LAMMPS *lmp) :
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// vflag_global
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no_virial_fdotr_compute = 1;
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// BEGIN: initial values that determine the KIM state
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// (used by kim_free(), etc.)
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// initial values that determine the KIM state (used by kim_free(), etc.)
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kim_init_ok = false;
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kim_particle_codes_ok = false;
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if (lmp->citeme) lmp->citeme->add(cite_openkim);
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// END
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}
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/* ---------------------------------------------------------------------- */
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@ -148,16 +146,16 @@ PairKIM::PairKIM(LAMMPS *lmp) :
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PairKIM::~PairKIM()
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{
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// clean up kim_modelname
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if (kim_modelname != nullptr) delete [] kim_modelname;
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if (kim_modelname != nullptr) delete[] kim_modelname;
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// clean up lammps atom species number to unique particle names mapping
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if (lmps_unique_elements)
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for (int i = 0; i < lmps_num_unique_elements; i++)
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delete [] lmps_unique_elements[i];
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delete [] lmps_unique_elements;
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delete[] lmps_unique_elements[i];
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delete[] lmps_unique_elements;
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if (kim_particle_codes_ok) {
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delete [] kim_particle_codes;
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delete[] kim_particle_codes;
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kim_particle_codes = nullptr;
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kim_particle_codes_ok = false;
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}
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@ -168,7 +166,7 @@ PairKIM::~PairKIM()
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memory->destroy(lmps_stripped_neigh_list);
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// clean up lmps_stripped_neigh_ptr
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if (lmps_stripped_neigh_ptr) {
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delete [] lmps_stripped_neigh_ptr;
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delete[] lmps_stripped_neigh_ptr;
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lmps_stripped_neigh_ptr = nullptr;
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}
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@ -177,13 +175,13 @@ PairKIM::~PairKIM()
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if (allocated) {
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memory->destroy(setflag);
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memory->destroy(cutsq);
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delete [] lmps_map_species_to_unique;
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delete[] lmps_map_species_to_unique;
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lmps_map_species_to_unique = nullptr;
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}
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// clean up neighborlist pointers
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if (neighborLists) {
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delete [] neighborLists;
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delete[] neighborLists;
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neighborLists = nullptr;
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}
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@ -225,8 +223,7 @@ void PairKIM::compute(int eflag, int vflag)
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KIM_COMPUTE_ARGUMENT_NAME_particleContributing,
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kim_particleContributing);
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if (kimerror)
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error->all(FLERR,"Unable to set KIM particle species "
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"codes and/or contributing");
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error->all(FLERR,"Unable to set KIM particle species codes and/or contributing");
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}
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// kim_particleSpecies = KIM atom species for each LAMMPS atom
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@ -331,7 +328,7 @@ void PairKIM::settings(int narg, char **arg)
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// set KIM Model name
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if (kim_modelname != nullptr) {
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delete [] kim_modelname;
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delete[] kim_modelname;
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kim_modelname = nullptr;
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}
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kim_modelname = utils::strdup(arg[0]);
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@ -364,9 +361,8 @@ void PairKIM::coeff(int narg, char **arg)
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const std::string arg_0_str(arg[0]);
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const std::string arg_1_str(arg[1]);
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if ((arg_0_str != "*") || (arg_1_str != "*"))
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error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two "
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"arguments of pair_coeff command must be * * to span "
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"all LAMMPS atom types");
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error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two arguments of "
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"pair_coeff command must be * * to span all LAMMPS atom types");
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int ilo,ihi,jlo,jhi;
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utils::bounds(FLERR,arg_0_str,1,atom->ntypes,ilo,ihi,error);
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@ -381,8 +377,8 @@ void PairKIM::coeff(int narg, char **arg)
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// if called multiple times: update lmps_unique_elements
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if (lmps_unique_elements) {
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for (i = 0; i < lmps_num_unique_elements; i++)
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delete [] lmps_unique_elements[i];
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delete [] lmps_unique_elements;
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delete[] lmps_unique_elements[i];
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delete[] lmps_unique_elements;
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}
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lmps_unique_elements = new char*[atom->ntypes];
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for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = nullptr;
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@ -417,7 +413,7 @@ void PairKIM::coeff(int narg, char **arg)
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// setup mapping between LAMMPS unique elements and KIM species codes
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if (kim_particle_codes_ok) {
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delete [] kim_particle_codes;
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delete[] kim_particle_codes;
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kim_particle_codes = nullptr;
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kim_particle_codes_ok = false;
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}
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@ -435,8 +431,7 @@ void PairKIM::coeff(int narg, char **arg)
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if (supported) {
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kim_particle_codes[i] = code;
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} else {
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error->all(FLERR,"GetSpeciesSupportAndCode: symbol not "
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"found: {}",lmps_unique_elements[i]);
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error->all(FLERR,"GetSpeciesSupportAndCode: symbol not found: {}",lmps_unique_elements[i]);
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}
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}
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// Set the new values for PM parameters
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@ -447,7 +442,7 @@ void PairKIM::coeff(int narg, char **arg)
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if (!numberOfParameters)
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error->all(FLERR,"Incorrect args for pair coefficients\n"
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"This model has No mutable parameters");
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"This model has No mutable parameters");
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int kimerror;
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@ -469,8 +464,8 @@ void PairKIM::coeff(int narg, char **arg)
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char const *str_desc = nullptr;
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for (param_index = 0; param_index < numberOfParameters; ++param_index) {
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kimerror = KIM_Model_GetParameterMetadata(pkim, param_index,
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&kim_DataType, &extent, &str_name, &str_desc);
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kimerror = KIM_Model_GetParameterMetadata(pkim, param_index, &kim_DataType,
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&extent, &str_name, &str_desc);
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if (kimerror)
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error->all(FLERR,"KIM GetParameterMetadata returned error");
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@ -480,8 +475,8 @@ void PairKIM::coeff(int narg, char **arg)
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if (param_index >= numberOfParameters)
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error->all(FLERR,"Wrong argument for pair coefficients.\n"
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"This Model does not have the requested "
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"'{}' parameter", paramname);
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"This Model does not have the requested "
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"'{}' parameter", paramname);
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// Get the index_range for the requested parameter
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int nlbound(0);
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@ -492,9 +487,8 @@ void PairKIM::coeff(int narg, char **arg)
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// Check to see if the indices range contains only integer numbers & :
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if (argtostr.find_first_not_of("0123456789:") != std::string::npos)
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error->all(FLERR,"Illegal index_range.\nExpected integer"
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" parameter(s) instead of '{}' in "
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"index_range", argtostr);
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error->all(FLERR,"Illegal index_range.\nExpected integer parameter(s) instead "
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"of '{}' in index_range", argtostr);
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std::string::size_type npos = argtostr.find(':');
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if (npos != std::string::npos) {
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@ -506,21 +500,20 @@ void PairKIM::coeff(int narg, char **arg)
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if (nubound < 1 || nubound > extent ||
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nlbound < 1 || nlbound > nubound)
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error->all(FLERR,"Illegal index_range '{}-{}' for '{}' "
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"parameter with the extent of '{}'",
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nlbound, nubound, paramname, extent);
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"parameter with the extent of '{}'",
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nlbound, nubound, paramname, extent);
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} else {
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nlbound = atoi(argtostr.c_str());
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if (nlbound < 1 || nlbound > extent)
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error->all(FLERR,"Illegal index '{}' for '{}' parameter "
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"with the extent of '{}'", nlbound,
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paramname, extent);
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error->all(FLERR,"Illegal index '{}' for '{}' parameter with the extent of '{}'",
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nlbound, paramname, extent);
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nubound = nlbound;
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}
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} else {
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error->all(FLERR,"Wrong number of arguments for pair coefficients.\n"
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"Index range after parameter name is mandatory");
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"Index range after parameter name is mandatory");
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}
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// Parameter values
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@ -528,26 +521,23 @@ void PairKIM::coeff(int narg, char **arg)
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if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Double)) {
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for (int j = 0; j < nubound - nlbound + 1; ++j) {
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double const V = utils::numeric(FLERR, arg[i++], true, lmp);
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kimerror = KIM_Model_SetParameterDouble(pkim, param_index,
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nlbound - 1 + j, V);
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kimerror = KIM_Model_SetParameterDouble(pkim, param_index, nlbound - 1 + j, V);
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if (kimerror)
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error->all(FLERR,"KIM SetParameterDouble returned error");
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}
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} else if (KIM_DataType_Equal(kim_DataType, KIM_DATA_TYPE_Integer)) {
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for (int j = 0; j < nubound - nlbound + 1; ++j) {
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int const V = utils::inumeric(FLERR, arg[i++], true, lmp);
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kimerror = KIM_Model_SetParameterInteger(pkim, param_index,
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nlbound - 1 + j, V);
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kimerror = KIM_Model_SetParameterInteger(pkim, param_index, nlbound - 1 + j, V);
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if (kimerror)
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error->all(FLERR,"KIM SetParameterInteger returned error");
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}
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} else
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error->all(FLERR,"Wrong parameter type to update");
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} else {
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error->all(FLERR,"Wrong number of variable values for pair "
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"coefficients.\n'{}' values are requested "
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"for '{}' parameter", nubound - nlbound + 1,
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paramname);
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error->all(FLERR,"Wrong number of variable values for pair coefficients.\n"
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" '{}' values are requested for '{}' parameter",
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nubound - nlbound + 1, paramname);
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}
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}
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@ -558,12 +548,12 @@ void PairKIM::coeff(int narg, char **arg)
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// Update cached quantities that may have changed due to Refresh
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KIM_Model_GetInfluenceDistance(pkim, &kim_global_influence_distance);
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KIM_Model_GetNeighborListPointers(
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pkim,
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&kim_number_of_neighbor_lists,
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&kim_cutoff_values,
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&modelWillNotRequestNeighborsOfNoncontributingParticles);
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pkim,
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&kim_number_of_neighbor_lists,
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&kim_cutoff_values,
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&modelWillNotRequestNeighborsOfNoncontributingParticles);
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if (neighborLists) {
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delete [] neighborLists;
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delete[] neighborLists;
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neighborLists = nullptr;
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}
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neighborLists = new NeighList*[kim_number_of_neighbor_lists];
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@ -588,7 +578,7 @@ void PairKIM::init_style()
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memory->create(lmps_stripped_neigh_list,
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kim_number_of_neighbor_lists*neighbor->oneatom,
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"pair:lmps_stripped_neigh_list");
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delete [] lmps_stripped_neigh_ptr;
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delete[] lmps_stripped_neigh_ptr;
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lmps_stripped_neigh_ptr = new int*[kim_number_of_neighbor_lists];
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for (int i = 0; i < kim_number_of_neighbor_lists; ++i)
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lmps_stripped_neigh_ptr[i]
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@ -799,7 +789,7 @@ int PairKIM::get_neigh(void const * const dataObject,
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// initialize numNeigh
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*numberOfNeighbors = 0;
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NeighList * neiobj = Model->neighborLists[neighborListIndex];
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NeighList *neiobj = Model->neighborLists[neighborListIndex];
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int *numneigh, **firstneigh;
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numneigh = neiobj->numneigh; // # of J neighbors for each I atom
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@ -883,7 +873,7 @@ void PairKIM::kim_init()
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&kim_cutoff_values,
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&modelWillNotRequestNeighborsOfNoncontributingParticles);
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if (neighborLists) {
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delete [] neighborLists;
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delete[] neighborLists;
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neighborLists = nullptr;
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}
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neighborLists = new NeighList*[kim_number_of_neighbor_lists];
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@ -1099,20 +1089,20 @@ void PairKIM::set_kim_model_has_flags()
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{
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int numberOfComputeArgumentNames;
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KIM_COMPUTE_ARGUMENT_NAME_GetNumberOfComputeArgumentNames(
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&numberOfComputeArgumentNames);
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&numberOfComputeArgumentNames);
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for (int i = 0; i < numberOfComputeArgumentNames; ++i) {
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KIM_ComputeArgumentName computeArgumentName;
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KIM_COMPUTE_ARGUMENT_NAME_GetComputeArgumentName(
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i, &computeArgumentName);
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i, &computeArgumentName);
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KIM_SupportStatus supportStatus;
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KIM_ComputeArguments_GetArgumentSupportStatus(
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pargs, computeArgumentName, &supportStatus);
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pargs, computeArgumentName, &supportStatus);
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if (KIM_ComputeArgumentName_Equal(computeArgumentName,
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KIM_COMPUTE_ARGUMENT_NAME_partialEnergy))
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kim_model_support_for_energy = supportStatus;
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else if (KIM_ComputeArgumentName_Equal(
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computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces))
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computeArgumentName, KIM_COMPUTE_ARGUMENT_NAME_partialForces))
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kim_model_support_for_forces = supportStatus;
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else if (KIM_ComputeArgumentName_Equal(
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computeArgumentName,
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@ -1133,30 +1123,26 @@ void PairKIM::set_kim_model_has_flags()
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if (comm->me == 0) {
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if (KIM_SupportStatus_Equal(kim_model_support_for_energy,
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KIM_SUPPORT_STATUS_notSupported))
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error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; "
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"Potential energy will be zero");
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error->warning(FLERR,"KIM Model does not provide 'partialEnergy'; Potential energy will be zero");
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if (KIM_SupportStatus_Equal(kim_model_support_for_forces,
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KIM_SUPPORT_STATUS_notSupported))
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error->warning(FLERR,"KIM Model does not provide 'partialForce'; "
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"Forces will be zero");
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error->warning(FLERR,"KIM Model does not provide 'partialForce'; Forces will be zero");
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if (KIM_SupportStatus_Equal(kim_model_support_for_particleEnergy,
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KIM_SUPPORT_STATUS_notSupported))
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error->warning(FLERR,"KIM Model does not provide "
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"'partialParticleEnergy'; "
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"energy per atom will be zero");
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error->warning(FLERR,"KIM Model does not provide 'partialParticleEnergy'; "
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"energy per atom will be zero");
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if (KIM_SupportStatus_Equal(kim_model_support_for_particleVirial,
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KIM_SUPPORT_STATUS_notSupported))
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error->warning(FLERR,"KIM Model does not provide "
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"'partialParticleVirial'; "
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"virial per atom will be zero");
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error->warning(FLERR,"KIM Model does not provide 'partialParticleVirial'; "
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"virial per atom will be zero");
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}
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int numberOfComputeCallbackNames;
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KIM_COMPUTE_CALLBACK_NAME_GetNumberOfComputeCallbackNames(
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&numberOfComputeCallbackNames);
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&numberOfComputeCallbackNames);
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for (int i = 0; i < numberOfComputeCallbackNames; ++i) {
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KIM_ComputeCallbackName computeCallbackName;
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KIM_COMPUTE_CALLBACK_NAME_GetComputeCallbackName(i, &computeCallbackName);
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