double RadialDistributionFunction::R_factor_score(
const RadialDistributionFunction& model_pr,
const std::string& file_name) const {
double sum1 = 0.0, sum2 = 0.0;
unsigned int distribution_size = std::min(size(), model_pr.size());
for (unsigned int i = 0; i < distribution_size; i++) {
sum1 += std::abs((*this)[i] - model_pr[i]);
sum2 += std::abs((*this)[i]);
}
if (file_name.length() > 0) write_fit_file(model_pr, 1.0, file_name);
return sum1 / sum2;
}
WeightedFitParameters WeightedProfileFitter::fit_profile(
ProfilesTemp partial_profiles,
float min_c1, float max_c1,
float min_c2, float max_c2,
const std::string fit_file_name) const {
std::vector<double> weights;
WeightedFitParameters fp = search_fit_parameters(partial_profiles,
min_c1, max_c1, min_c2, max_c2,
std::numeric_limits<float>::max(),
weights);
if(fit_file_name.size() > 0)
write_fit_file(partial_profiles, fp, fit_file_name);
return fp;
}
double RadialDistributionFunction::fit(
const RadialDistributionFunction& model_pr,
const std::string& file_name) const {
double max_value = 0.0;
unsigned int max_index = 0;
for (unsigned int i = 0; i < size(); i++) {
if ((*this)[i] > max_value) {
max_value = (*this)[i];
max_index = i;
}
}
double c = max_value / model_pr[max_index];
double sum1 = 0.0, sum2 = 0.0;
unsigned int distribution_size = std::min(size(), model_pr.size());
for (unsigned int i = 0; i < distribution_size; i++) {
sum1 += std::abs((*this)[i] - c * model_pr[i]);
sum2 += std::abs((*this)[i]);
}
if (file_name.length() > 0) write_fit_file(model_pr, c, file_name);
return sum1 / sum2;
}