* ((1 / distanceNO) + (1 / distanceHC) - (1 / distanceHO) - (1 / distanceNC));
}
- 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;
+
HbondEnergy = std::round(HbondEnergy * 1000) / 1000;
HbondEnergy = minEnergy;
}
- std::cout << "Calculated energy = " << HbondEnergy << std::endl;
+
} // TODO
+ 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;
+
// else{
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, fr.x[A], fr.x[B], r.as_vec());
- return r.norm() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ
+ return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
}
/* Calculate Distance From B to A, where A is only fake coordinates */
{
gmx::RVec r{ 0, 0, 0 };
pbc_dx(pbc, A, fr.x[B], r.as_vec());
- return r.norm() * gmx::c_nm2A * gmx::c_nm2A; // НЕ ТРОГАТЬ
+ return r.norm() * gmx::c_nm2A; // НЕ ТРОГАТЬ
}
void DsspTool::initAnalysis(/*const TrajectoryAnalysisSettings &settings,*/const TopologyInformation& top, const initParameters &initParamz)