Donor.getIndex(backboneAtomTypes::AtomH), Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc);
}
- 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;
-
if (CalculateAtomicDistances(
Donor.getIndex(backboneAtomTypes::AtomCA), Acceptor.getIndex(backboneAtomTypes::AtomCA), fr, pbc)
< minimalCAdistance)
}
}
+ 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;
+
+
if (HbondEnergy < Donor.acceptorEnergy[0]){
Donor.acceptor[1] = Donor.acceptor[0];
Donor.acceptor[0] = Acceptor.info;