From 7defe9120cad776caa253f5d1a691b98bd44165b Mon Sep 17 00:00:00 2001 From: Max Date: Sun, 25 Sep 2022 16:45:43 +0300 Subject: [PATCH] =?utf8?q?=D0=9D=D0=B0=D1=88=D1=91=D0=BB=20=D0=B2=20=D1=87?= =?utf8?q?=D1=91=D0=BC=20=D0=B2=D1=81=D1=8F=20=D1=85=D1=83=D0=B9=D0=BD?= =?utf8?q?=D1=8F.=20=D0=98=D1=81=D0=BF=D1=80=D0=B0=D0=B2=D0=BB=D1=8F=D1=8E?= MIME-Version: 1.0 Content-Type: text/plain; charset=utf8 Content-Transfer-Encoding: 8bit --- src/dssptools.cpp | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/src/dssptools.cpp b/src/dssptools.cpp index 0dc84e8..8d63288 100644 --- a/src/dssptools.cpp +++ b/src/dssptools.cpp @@ -661,7 +661,8 @@ void DsspTool::calculateHBondEnergy(ResInfo& Donor, float prevCODist {CalculateAtomicDistances(Donor.prevResi->getIndex(backboneAtomTypes::AtomC), Donor.prevResi->getIndex(backboneAtomTypes::AtomO), fr, pbc)}; for (int i{XX}; i <= ZZ; ++i){ float prevCO = fr.x[Donor.prevResi->getIndex(backboneAtomTypes::AtomC)][i] - fr.x[Donor.prevResi->getIndex(backboneAtomTypes::AtomO)][i]; - atomH[i] = prevCO / prevCODist; + atomH[i] = fr.x[Donor.getIndex(backboneAtomTypes::AtomH)][i]; // Но на самом деле берутся координаты N + atomH[i] += prevCO / prevCODist; } distanceHO = CalculateAtomicDistances(atomH, Acceptor.getIndex(backboneAtomTypes::AtomO), fr, pbc); distanceHC = CalculateAtomicDistances(atomH, Acceptor.getIndex(backboneAtomTypes::AtomC), fr, pbc); -- 2.22.0