From 2f16adc163492691936699ae975057933b7c3a2c Mon Sep 17 00:00:00 2001 From: Max Date: Sun, 25 Sep 2022 18:51:08 +0300 Subject: [PATCH] sadsadasd --- src/dssptools.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 2a44d9f..544ef07 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -645,6 +645,8 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, float HbondEnergy{ 0 }; float distanceNO{ 0 }, distanceHC{ 0 }, distanceHO{ 0 }, distanceNC{ 0 }; + std::cout << "For Donor №" << Donor.info->nr - 1 << " and accpetor №" << Acceptor.info->nr - 1 << std::endl; + if( !(Donor.is_proline) ){ if (Acceptor.getIndex(backboneAtomTypes::AtomC) && Acceptor.getIndex(backboneAtomTypes::AtomO) && Donor.getIndex(backboneAtomTypes::AtomN) && ( Donor.getIndex(backboneAtomTypes::AtomH) || (initParams.addHydrogens) ) ) @@ -709,7 +711,7 @@ 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; -- 2.22.0