diff --git a/src/lib/vina.cpp b/src/lib/vina.cpp index 87b867d..afdd8fc 100644 --- a/src/lib/vina.cpp +++ b/src/lib/vina.cpp @@ -548,17 +548,17 @@ std::string Vina::vina_remarks(output_type &pose, fl lb, fl ub) { remark.setf(std::ios::showpoint); remark << "REMARK VINA RESULT: " - << std::setw(9) << std::setprecision(3) << pose.e - << " " << std::setw(9) << std::setprecision(3) << lb - << " " << std::setw(9) << std::setprecision(3) << ub + << std::setw(9) << std::setprecision(6) << pose.e + << " " << std::setw(9) << std::setprecision(6) << lb + << " " << std::setw(9) << std::setprecision(6) << ub << '\n'; - remark << "REMARK INTER + INTRA: " << std::setw(12) << std::setprecision(3) << pose.total << "\n"; - remark << "REMARK INTER: " << std::setw(12) << std::setprecision(3) << pose.inter << "\n"; - remark << "REMARK INTRA: " << std::setw(12) << std::setprecision(3) << pose.intra << "\n"; + remark << "REMARK INTER + INTRA: " << std::setw(12) << std::setprecision(6) << pose.total << "\n"; + remark << "REMARK INTER: " << std::setw(12) << std::setprecision(6) << pose.inter << "\n"; + remark << "REMARK INTRA: " << std::setw(12) << std::setprecision(6) << pose.intra << "\n"; if (m_sf_choice == SF_AD42) - remark << "REMARK CONF_INDEPENDENT: " << std::setw(12) << std::setprecision(3) << pose.conf_independent << "\n"; - remark << "REMARK UNBOUND: " << std::setw(12) << std::setprecision(3) << pose.unbound << "\n"; + remark << "REMARK CONF_INDEPENDENT: " << std::setw(12) << std::setprecision(6) << pose.conf_independent << "\n"; + remark << "REMARK UNBOUND: " << std::setw(12) << std::setprecision(6) << pose.unbound << "\n"; return remark.str(); } @@ -683,19 +683,19 @@ void Vina::randomize(const int max_steps) { } void Vina::show_score(const std::vector energies) { - std::cout << "Estimated Free Energy of Binding : " << std::fixed << std::setprecision(3) << energies[0] << " (kcal/mol) [=(1)+(2)+(3)+(4)]\n"; - std::cout << "(1) Final Intermolecular Energy : " << std::fixed << std::setprecision(3) << energies[1] + energies[2] << " (kcal/mol)\n"; - std::cout << " Ligand - Receptor : " << std::fixed << std::setprecision(3) << energies[1] << " (kcal/mol)\n"; - std::cout << " Ligand - Flex side chains : " << std::fixed << std::setprecision(3) << energies[2] << " (kcal/mol)\n"; - std::cout << "(2) Final Total Internal Energy : " << std::fixed << std::setprecision(3) << energies[3] + energies[4] + energies[5] << " (kcal/mol)\n"; - std::cout << " Ligand : " << std::fixed << std::setprecision(3) << energies[5] << " (kcal/mol)\n"; - std::cout << " Flex - Receptor : " << std::fixed << std::setprecision(3) << energies[3] << " (kcal/mol)\n"; - std::cout << " Flex - Flex side chains : " << std::fixed << std::setprecision(3) << energies[4] << " (kcal/mol)\n"; - std::cout << "(3) Torsional Free Energy : " << std::fixed << std::setprecision(3) << energies[6] << " (kcal/mol)\n"; + std::cout << "Estimated Free Energy of Binding : " << std::fixed << std::setprecision(6) << energies[0] << " (kcal/mol) [=(1)+(2)+(3)+(4)]\n"; + std::cout << "(1) Final Intermolecular Energy : " << std::fixed << std::setprecision(6) << energies[1] + energies[2] << " (kcal/mol)\n"; + std::cout << " Ligand - Receptor : " << std::fixed << std::setprecision(6) << energies[1] << " (kcal/mol)\n"; + std::cout << " Ligand - Flex side chains : " << std::fixed << std::setprecision(6) << energies[2] << " (kcal/mol)\n"; + std::cout << "(2) Final Total Internal Energy : " << std::fixed << std::setprecision(6) << energies[3] + energies[4] + energies[5] << " (kcal/mol)\n"; + std::cout << " Ligand : " << std::fixed << std::setprecision(6) << energies[5] << " (kcal/mol)\n"; + std::cout << " Flex - Receptor : " << std::fixed << std::setprecision(6) << energies[3] << " (kcal/mol)\n"; + std::cout << " Flex - Flex side chains : " << std::fixed << std::setprecision(6) << energies[4] << " (kcal/mol)\n"; + std::cout << "(3) Torsional Free Energy : " << std::fixed << std::setprecision(6) << energies[6] << " (kcal/mol)\n"; if (m_sf_choice == SF_VINA || m_sf_choice == SF_VINARDO) { - std::cout << "(4) Unbound System's Energy : " << std::fixed << std::setprecision(3) << energies[7] << " (kcal/mol)\n"; + std::cout << "(4) Unbound System's Energy : " << std::fixed << std::setprecision(6) << energies[7] << " (kcal/mol)\n"; } else { - std::cout << "(4) Unbound System's Energy [=(2)] : " << std::fixed << std::setprecision(3) << energies[7] << " (kcal/mol)\n"; + std::cout << "(4) Unbound System's Energy [=(2)] : " << std::fixed << std::setprecision(6) << energies[7] << " (kcal/mol)\n"; } } @@ -1014,9 +1014,9 @@ void Vina::global_search(const int exhaustiveness, const int n_poses, const doub poses[i].ub = m_model.rmsd_upper_bound(r); if (m_verbosity > 0) { - std::cout << std::setw(4) << i + 1 << " " << std::setw(9) << std::setprecision(4) << poses[i].e; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].lb; - std::cout << " " << std::setw(9) << std::setprecision(4) << poses[i].ub << "\n"; + std::cout << std::setw(4) << i + 1 << " " << std::setw(9) << std::setprecision(6) << poses[i].e; + std::cout << " " << std::setw(9) << std::setprecision(6) << poses[i].lb; + std::cout << " " << std::setw(9) << std::setprecision(6) << poses[i].ub << "\n"; } }