From 504baa40cc69a0222e7b18ee4b49379e798b5a16 Mon Sep 17 00:00:00 2001 From: Max Date: Sun, 25 Sep 2022 16:15:11 +0300 Subject: [PATCH] TEEEEEEEEEEEEEEEEEEESTS --- src/dssptools.cpp | 16 +++++++++------- 1 file changed, 9 insertions(+), 7 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index cb772dd..86efd54 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -678,13 +678,6 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, 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) @@ -716,6 +709,15 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, } } + 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; -- 2.22.0