File size: 2,356 Bytes
be3cca2 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 | #ifndef GAIA_SAMPLING_FLEX_RESIDUE_HPP
#define GAIA_SAMPLING_FLEX_RESIDUE_HPP
#include <vector>
#include <cmath>
#include <random>
#include <map>
#include <iostream>
namespace gaia {
namespace sampling {
struct Rotamer {
std::vector<double> chi_angles;
double probability;
};
struct Residue {
int id;
std::string type;
std::vector<double> current_chi;
int rotamer_index;
};
class FlexResidueSampler {
public:
FlexResidueSampler() { build_rotamer_library(); }
void add_flexible_residue(int id, const std::string& type) {
Residue res;
res.id = id;
res.type = type;
res.current_chi = std::vector<double>(4, 0.0);
res.rotamer_index = 0;
flexible_residues.push_back(res);
}
void sample_rotamer(Residue& res) {
if (rotamer_library.find(res.type) == rotamer_library.end()) return;
auto& rotamers = rotamer_library[res.type];
std::random_device rd;
std::mt19937 gen(rd());
std::uniform_int_distribution<int> dist(0, (int)rotamers.size() - 1);
int idx = dist(gen);
res.rotamer_index = idx;
res.current_chi = rotamers[idx].chi_angles;
}
void sample_all_rotamers() {
for (auto& res : flexible_residues) {
sample_rotamer(res);
}
}
void print_residues() {
std::cout << "Flexible residues:\n";
for (const auto& res : flexible_residues) {
std::cout << " " << res.type << " " << res.id << ": χ = ";
for (double chi : res.current_chi) {
std::cout << chi << " ";
}
std::cout << "\n";
}
}
private:
void build_rotamer_library() {
rotamer_library["SER"] = {{{-60, 0, 0, 0}, 0.5}, {{60, 0, 0, 0}, 0.3}, {{180, 0, 0, 0}, 0.2}};
rotamer_library["THR"] = {{{-60, 0, 0, 0}, 0.4}, {{60, 0, 0, 0}, 0.4}, {{180, 0, 0, 0}, 0.2}};
rotamer_library["TYR"] = {{{-60, 90, 0, 0}, 0.3}, {{60, 90, 0, 0}, 0.3}, {{-60, -90, 0, 0}, 0.2}, {{60, -90, 0, 0}, 0.2}};
rotamer_library["LYS"] = {{{-60, 60, 60, 0}, 0.3}, {{60, -60, -60, 0}, 0.3}, {{180, 180, 180, 0}, 0.2}};
}
std::map<std::string, std::vector<Rotamer>> rotamer_library;
std::vector<Residue> flexible_residues;
};
} // namespace sampling
} // namespace gaia
#endif
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