max/poet
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/poet.git synced 2025-12-16 04:48:23 +01:00
Code Issues Packages Projects Releases Wiki Activity

cleanup computeStats()

Browse Source
This commit is contained in:
Max Lübke 2025-09-04 14:20:08 +02:00
parent fbdec9f015
commit 279a975359
1 changed files with 13 additions and 34 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

47
src/Chemistry/MasterFunctions.cpp
View File

@ -165,49 +165,28 @@ void poet::ChemistryModule::computeStats(const std::vector<double> &pqc_vector,
uint32_t size_per_prop, uint32_t size_per_prop,
uint32_t species_count, uint32_t species_count,
error_stats &stats) { error_stats &stats) {
for (uint32_t i = 0; i < species_count; i++) { for (uint32_t i = 0; i < species_count; ++i) {
double err_sum = 0.0; double err_sum = 0.0;
double sqr_err_sum = 0.0; double sqr_err_sum = 0.0;
uint32_t base_idx = i * size_per_prop;
for (uint32_t j = 0; j < size_per_prop; j++) { for (uint32_t j = 0; j < size_per_prop; ++j) {
const double pqc_value = pqc_vector[base_idx + j];
const double sur_value = sur_vector[base_idx + j];
const double &pqc_value = pqc_vector[i * size_per_prop + j]; if (pqc_value == 0.0) {
const double &sur_value = sur_vector[i * size_per_prop + j]; if (sur_value != 0.0) {
err_sum += 1.0;
if (pqc_value == 0 && sur_value == 0) { sqr_err_sum += 1.0;
// }
} else if (pqc_value == 0 && sur_value != 0) { // Both zero: skip
std::cout << "NOOOO! pqc = " << pqc_value << ", sur = " << sur_value
<< "\n";
err_sum += 1.;
sqr_err_sum += 1.;
} else { } else {
const double alpha = 1 - (sur_value / pqc_value); double alpha = 1.0 - (sur_value / pqc_value);
err_sum += std::abs(alpha); err_sum += std::abs(alpha);
sqr_err_sum += alpha * alpha; sqr_err_sum += alpha * alpha;
} }
}
// if (pqc_value != 0)
// {
// double rel_err = (pqc_value - sur_value) / pqc_value;
// err_sum += std::abs(rel_err);
// sqr_err_sum += rel_err * rel_err;
// }
// if (pqc_value == 0 && sur_value != 0)
// {
// err_sum += 1.0;
// sqr_err_sum += 1.0;
// }
// else: both cases are zero, skip (no error)
if (i == 6 && (j % 1000 == 0)) {
std::cout << "pqc = " << pqc_value << ", sur = " << sur_value << "\n";
}
}
if (i == 0) {
std::cout << "computeStats, i==0, err_sum: " << err_sum << std::endl;
std::cout << "computeStats, i==0, sqr_err_sum: " << sqr_err_sum
<< std::endl;
}
stats.mape[i] = 100.0 * (err_sum / size_per_prop); stats.mape[i] = 100.0 * (err_sum / size_per_prop);
stats.rrsme[i] = stats.rrsme[i] =
(size_per_prop > 0) ? std::sqrt(sqr_err_sum / size_per_prop) : 0.0; (size_per_prop > 0) ? std::sqrt(sqr_err_sum / size_per_prop) : 0.0;