From c27e0d43e986dd22e1c67c29f09a8acaffe98fc8 Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 13 Oct 2020 08:57:33 +0200
Subject: [PATCH] bugfix
---
modules/mol/alg/src/find_membrane.cc | 16 ++++++++--------
1 file changed, 8 insertions(+), 8 deletions(-)
diff --git a/modules/mol/alg/src/find_membrane.cc b/modules/mol/alg/src/find_membrane.cc
index 783a20de2..2bf0d625a 100644
--- a/modules/mol/alg/src/find_membrane.cc
+++ b/modules/mol/alg/src/find_membrane.cc
@@ -725,14 +725,8 @@ ost::mol::alg::FindMemParam GetFinalSolution(const std::list<LMInput>& top_solut
mem_param.width = best_lm_parameters(2,0);
mem_param.pos = best_lm_parameters(3,0);
- // the solution is still relative to the initial transform that has
- // been applied when calling the SampleZ funtion!
- geom::Transform t = best_sol_it->initial_transform;
- mem_param.tilt_axis = t.ApplyInverse(mem_param.tilt_axis);
- mem_param.axis = t.ApplyInverse(mem_param.axis);
-
- // in a last step we assign the membrane accessible surface
- // we misuse our optimizer energy function for that and feed in the
+ // assign the membrane accessible surface
+ // misuses the optimizer energy function and feeds in the
// exposed asa instead of the transfer energies
EnergyF en_f(best_sol_it->exposed_atom_positions,
best_sol_it->exposed_asas,
@@ -741,6 +735,12 @@ ost::mol::alg::FindMemParam GetFinalSolution(const std::list<LMInput>& top_solut
best_sol_it->mem_param.tilt_axis);
mem_param.membrane_asa = en_f(best_lm_parameters)(0, 0);
+ // the solution is still relative to the initial transform that has
+ // been applied when calling the SampleZ funtion!
+ geom::Transform t = best_sol_it->initial_transform;
+ mem_param.tilt_axis = t.ApplyInverse(mem_param.tilt_axis);
+ mem_param.axis = t.ApplyInverse(mem_param.axis);
+
return mem_param;
}
--
GitLab