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#ifndef VALIDATION_INFORMATION_HH
#define VALIDATION_INFORMATION_HH
#include <vector>
#include "analysis/stats.hh"
#include "residue-validation-information.hh"
namespace coot {
class chain_validation_information_t {
public:
std::string chain_id;
std::vector<residue_validation_information_t> rviv;
chain_validation_information_t() {}
explicit chain_validation_information_t(const std::string &chain_id_in) : chain_id(chain_id_in) {}
void add(const residue_validation_information_t &rvi) {
add_residue_validation_information(rvi);
}
void add_residue_validation_information(const residue_validation_information_t &rvi) {
rviv.push_back(rvi);
}
};
class validation_information_min_max_t {
public:
bool is_set;
double min;
double max;
validation_information_min_max_t() : is_set(false), min(0), max(0) {}
validation_information_min_max_t(const double &min_in, const double &max_in) : is_set(true), min(min_in), max(max_in) {}
};
#ifdef EMSCRIPTEN
#else
// values for type:
enum graph_data_type { UNSET, DENSITY, DISTORTION, ENERGY, PROBABILITY, CORRELATION, LOG_PROBABILITY, TORSION_ANGLE };
#endif
class validation_information_t {
public:
std::string name;
validation_information_min_max_t min_max;
std::vector<chain_validation_information_t> cviv;
#ifdef EMSCRIPTEN
std::string type;
validation_information_t() : min_max(validation_information_min_max_t()), type("UNSET") {}
validation_information_t(const std::string &gdt, const validation_information_min_max_t &min_max_in) : min_max(min_max_in), type(gdt) {}
#else
enum graph_data_type type;
validation_information_t() : min_max(validation_information_min_max_t()), type(UNSET) {}
validation_information_t(graph_data_type gdt, const validation_information_min_max_t &min_max_in) : min_max(min_max_in), type(gdt) {}
#endif
unsigned int get_index_for_chain(const std::string &chain_id) {
for (unsigned int i=0; i<cviv.size(); i++) {
if (chain_id == cviv[i].chain_id)
return i;
}
chain_validation_information_t cvi(chain_id);
cviv.push_back(cvi);
return cviv.size() -1;
}
void add_residue_validation_information(const residue_validation_information_t &rvi, const std::string &chain_id) {
unsigned int idx = get_index_for_chain(chain_id);
cviv[idx].add_residue_validation_information(rvi);
}
// one presumes that the chain id of this cvi does not match any current items in the cviv.
void add(const chain_validation_information_t &cvi) {
cviv.push_back(cvi);
}
//! return true of there are no data
bool empty() const { return cviv.empty(); }
//! set the min and max for the graph - internal use.
void set_min_max() {
unsigned int n = 0;
double min = 9999999999999;
double max = -9999999999999;
for (const auto &chain : cviv) {
for (const auto &res : chain.rviv) {
n++;
if (res.function_value < min) min = res.function_value;
if (res.function_value > max) max = res.function_value;
}
}
if (n > 0) {
min_max.min = min;
} else {
min_max.max = max;
}
}
//! get the stats for the data in this validation container
stats::single get_stats() const {
// 20230402-PE this function is in-line only because it is inconvenient at the moment to add
// a new source file to the repo
stats::single s;
for (unsigned int i=0; i<cviv.size(); i++) {
const auto &cvi = cviv[i];
for (unsigned int j=0; j<cvi.rviv.size(); j++) {
const auto &rvi = cvi.rviv[j];
s.add(rvi.function_value);
}
}
return s;
}
};
}
#endif // VALIDATION_INFORMATION_HH
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