From b00516af9c019da682c33f32258c6b0092eb5585 Mon Sep 17 00:00:00 2001 From: Max Date: Sun, 25 Sep 2022 18:50:47 +0300 Subject: [PATCH] dasdsadsadsadsa --- src/dssptools.cpp | 17 ++++++++++------- 1 file changed, 10 insertions(+), 7 deletions(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index cb19873..2a44d9f 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -708,16 +708,19 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, } } } + + 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; + 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 << "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; - 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; -- 2.22.0