}
}
}
+
+ std::cout << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl;
+
+ std::cout << "CA-CA distance: " << CalculateAtomicDistances(
+ Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
+ std::cout << "N-O distance: " << distanceNO << std::endl;
+ std::cout << "N-C distance: " << distanceNC << std::endl;
+ std::cout << "H-O distance: " << distanceHO << std::endl;
+ std::cout << "H-C distance: " << distanceHC << std::endl;
+
}
- std::cout << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl;
- std::cout << "CA-CA distance: " << CalculateAtomicDistances(
- Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc) << std::endl;
- std::cout << "N-O distance: " << distanceNO << std::endl;
- std::cout << "N-C distance: " << distanceNC << std::endl;
- std::cout << "H-O distance: " << distanceHO << std::endl;
- std::cout << "H-C distance: " << distanceHC << std::endl;
std::cout << "Calculated energy = " << HbondEnergy << std::endl;