float HbondEnergy{ 0 };
float distanceNO{ 0 }, distanceHC{ 0 }, distanceHO{ 0 }, distanceNC{ 0 };
+ std::cout << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl;
+
if( !(Donor.is_proline) ){
if (Acceptor.getIndex(backboneAtomTypes::AtomC) && Acceptor.getIndex(backboneAtomTypes::AtomO)
&& Donor.getIndex(backboneAtomTypes::AtomN) && ( Donor.getIndex(backboneAtomTypes::AtomH) || (initParams.addHydrogens) ) )
}
}
- 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;