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modernize: use range based loop and .data() of containers

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This commit is contained in:
Axel Kohlmeyer
2025-06-25 23:39:03 -04:00
parent ad8d722c68
commit 2a3afae3ff
1 changed files with 11 additions and 11 deletions
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22
src/ML-POD/fitpod_command.cpp
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@ -522,7 +522,7 @@ int FitPOD::get_number_atoms(std::vector<int> &num_atom, std::vector<int> &num_a
}
int num_atom_all = 0;
for (int i = 0; i < (int) num_atom.size(); i++) num_atom_all += num_atom[i];
for (auto i : num_atom) num_atom_all += i;
return num_atom_all;
}
@ -757,13 +757,13 @@ void FitPOD::get_data(datastruct &data, const std::vector<std::string> &species)
}
int len = data.num_atom.size();
data.num_atom_min = podArrayMin(&data.num_atom[0], len);
data.num_atom_max = podArrayMax(&data.num_atom[0], len);
data.num_atom_min = podArrayMin(data.num_atom.data(), len);
data.num_atom_max = podArrayMax(data.num_atom.data(), len);
data.num_atom_cumsum.resize(len + 1);
podCumsum(&data.num_atom_cumsum[0], &data.num_atom[0], len + 1);
podCumsum(data.num_atom_cumsum.data(), data.num_atom.data(), len + 1);
data.num_config_cumsum.resize(nfiles + 1);
podCumsum(&data.num_config_cumsum[0], &data.num_config[0], nfiles + 1);
podCumsum(data.num_config_cumsum.data(), data.num_config.data(), nfiles + 1);
// convert all structures to triclinic system
@ -889,12 +889,12 @@ void FitPOD::select_data(datastruct &newdata, const datastruct &data)
newdata.num_atom_each_file[file] = num_atom_sum;
}
int len = newdata.num_atom.size();
newdata.num_atom_min = podArrayMin(&newdata.num_atom[0], len);
newdata.num_atom_max = podArrayMax(&newdata.num_atom[0], len);
newdata.num_atom_min = podArrayMin(newdata.num_atom.data(), len);
newdata.num_atom_max = podArrayMax(newdata.num_atom.data(), len);
newdata.num_atom_cumsum.resize(len + 1);
podCumsum(&newdata.num_atom_cumsum[0], &newdata.num_atom[0], len + 1);
podCumsum(newdata.num_atom_cumsum.data(), newdata.num_atom.data(), len + 1);
newdata.num_atom_sum = newdata.num_atom_cumsum[len];
podCumsum(&newdata.num_config_cumsum[0], &newdata.num_config[0], nfiles + 1);
podCumsum(newdata.num_config_cumsum.data(), newdata.num_config.data(), nfiles + 1);
newdata.num_config_sum = newdata.num_atom.size();
int n = newdata.num_config_sum;
@ -1882,8 +1882,8 @@ void FitPOD::error_analysis(const datastruct &data, double *coeff)
}
}
MPI_Allreduce(MPI_IN_PLACE, &outarray[0], m * num_configs, MPI_DOUBLE, MPI_SUM, world);
MPI_Allreduce(MPI_IN_PLACE, &ssrarray[0], num_configs, MPI_DOUBLE, MPI_SUM, world);
MPI_Allreduce(MPI_IN_PLACE, outarray.data(), m * num_configs, MPI_DOUBLE, MPI_SUM, world);
MPI_Allreduce(MPI_IN_PLACE, ssrarray.data(), num_configs, MPI_DOUBLE, MPI_SUM, world);
ci = 0; // configuration counter
int nc = 0, nf = 0;