* ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
- std::cout.precision(5);
- std::cout << "Calculated ENERGY = " << HbondEnergy << std::endl;
+// std::cout.precision(5);
+// std::cout << "Calculated ENERGY = " << HbondEnergy << std::endl;
if ( HbondEnergy < minEnergy ){
HbondEnergy = minEnergy;
// std::cout << " H = " << IndexMap[j].prevResi->getIndex(backboneAtomTypes::AtomH) << std::endl;
}
- nres = i;
+ nres = i + 1;
}
void DsspTool::analyzeFrame(int frnr, const t_trxframe &fr, t_pbc *pbc)