From d173ac57cc610a8cf2594587d5d23087a7780fa1 Mon Sep 17 00:00:00 2001
From: Marco Biasini <marco.biasini@unibas.ch>
Date: Wed, 2 Mar 2011 08:40:50 +0100
Subject: [PATCH] use recently introduced CBetaPosition function in reduced
potential
---
modules/qa/src/CMakeLists.txt | 3 ++-
modules/qa/src/impl/reduced_impl.cc | 10 ++--------
2 files changed, 4 insertions(+), 9 deletions(-)
diff --git a/modules/qa/src/CMakeLists.txt b/modules/qa/src/CMakeLists.txt
index b4c7baf97..fee79e13a 100644
--- a/modules/qa/src/CMakeLists.txt
+++ b/modules/qa/src/CMakeLists.txt
@@ -37,5 +37,6 @@ impl/reduced_impl.cc
module(NAME qa SOURCES ${OST_QA_SOURCES}
- HEADERS reduced_impl.hh IN_DIR impl ${OST_QA_HEADERS} DEPENDS_ON io)
+ HEADERS reduced_impl.hh IN_DIR impl ${OST_QA_HEADERS}
+ DEPENDS_ON io mol_alg)
diff --git a/modules/qa/src/impl/reduced_impl.cc b/modules/qa/src/impl/reduced_impl.cc
index fb7fd01d7..f1e431199 100644
--- a/modules/qa/src/impl/reduced_impl.cc
+++ b/modules/qa/src/impl/reduced_impl.cc
@@ -2,6 +2,7 @@
#include <ost/mol/residue_handle.hh>
#include <ost/mol/atom_handle.hh>
#include <ost/mol/atom_view.hh>
+#include <ost/mol/alg/construct_cbeta.hh>
#include "reduced_impl.hh"
@@ -105,14 +106,7 @@ bool ReducedPotentialImpl::GetCAlphaCBetaPos(const mol::ResidueHandle& res,
<< " doesn't have enough atoms to reconstruct Cbeta position");
return false;
}
- geom::Vec3 v1=geom::Normalize(ca.GetPos()-n.GetPos());
- geom::Vec3 v2=geom::Normalize(ca.GetPos()-c.GetPos());
- geom::Vec3 in_plane_v=geom::Normalize(v1+v2);
- geom::Plane p(ca.GetPos() ,n.GetPos(), c.GetPos());
- // rotate around vector perpendicular to p and in_plane_v
- geom::Vec3 axis=geom::Normalize(geom::Cross(p.GetNormal(), in_plane_v));
- geom::Mat3 rot_mat=geom::AxisRotation(axis, (-54/180.0)*M_PI);
- cb_pos=ca.GetPos()+rot_mat*in_plane_v*bond_length;
+ cb_pos=mol::alg::CBetaPosition(n.GetPos(), ca.GetPos(), c.GetPos());
return true;
}
--
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