void DsspTool::calculateDihedrals(const t_trxframe &fr, const t_pbc *pbc){
const float epsilon = 29;
- const float phi_min = -75 - epsilon;
- const float phi_max = -75 + epsilon;
- const float psi_min = 145 - epsilon;
- const float psi_max = 145 + epsilon;
+ const float phi_min = -75 - epsilon; // -104
+ const float phi_max = -75 + epsilon; // -46
+ const float psi_min = 145 - epsilon; // 116
+ const float psi_max = 145 + epsilon; // 176
std::vector<float> phi, psi;
phi.resize(0);
psi.resize(0);
static_cast<int>(IndexMap[i + 1].getIndex(backboneAtomTypes::AtomN)),
fr,
pbc);
- std::cout << "For " << i << " phi = " << phi[i] << ", psi = " << psi[i] << std::endl;
+// std::cout << "For " << i << " phi = " << phi[i] << ", psi = " << psi[i] << std::endl;
}
for (std::size_t i = 1; i + 3 < IndexMap.size(); ++i){
break;
}
- std::cout << "ПОЛИПРОЛИИИН" << std::endl;
-
PatternSearch.SecondaryStructuresStatusMap[i + 1].setStatus(HelixPositions::Middle, turnsTypes::Turn_PP);
PatternSearch.SecondaryStructuresStatusMap[i + 2].setStatus(HelixPositions::End, turnsTypes::Turn_PP);
/* Пропустил проверку того, что заменяемая ак - петля */