From b1c35b1469a58030e59217d27840e76f275d62f0 Mon Sep 17 00:00:00 2001
From: Niklaus Johner <niklaus.johner@unibas.ch>
Date: Tue, 31 Mar 2015 14:52:36 +0200
Subject: [PATCH] Changed export for SuperposeSVD to make it work in python.
Changed std::vec<geom::Vec3> into geom::Vec3List.
---
modules/mol/alg/pymod/export_svd_superpose.cc | 4 ++--
modules/mol/alg/src/svd_superpose.cc | 8 ++++----
modules/mol/alg/src/svd_superpose.hh | 8 ++++----
3 files changed, 10 insertions(+), 10 deletions(-)
diff --git a/modules/mol/alg/pymod/export_svd_superpose.cc b/modules/mol/alg/pymod/export_svd_superpose.cc
index d5f942fe7..87e4cbbc7 100644
--- a/modules/mol/alg/pymod/export_svd_superpose.cc
+++ b/modules/mol/alg/pymod/export_svd_superpose.cc
@@ -35,9 +35,9 @@ using namespace ost::mol::alg;
void export_svdSuperPose()
{
SuperpositionResult (*sup1)(const mol::EntityView&,const mol::EntityView&,bool) = SuperposeSVD;
- SuperpositionResult (*sup2)(const std::vector<geom::Vec3>&,const std::vector<geom::Vec3>& ) = SuperposeSVD;
+ SuperpositionResult (*sup2)(const geom::Vec3List&,const geom::Vec3List& ) = SuperposeSVD;
SuperpositionResult (*sup3)(const mol::EntityView&,const mol::EntityView&, int, Real, bool) = IterativeSuperposeSVD;
- SuperpositionResult (*sup4)(const std::vector<geom::Vec3>&,const std::vector<geom::Vec3>&, int, Real) = IterativeSuperposeSVD;
+ SuperpositionResult (*sup4)(const geom::Vec3List&,const geom::Vec3List&, int, Real) = IterativeSuperposeSVD;
class_<SuperpositionResult>("SuperpositionResult", init<>())
.def_readwrite("ncycles", &SuperpositionResult::ncycles)
.def_readwrite("rmsd", &SuperpositionResult::rmsd)
diff --git a/modules/mol/alg/src/svd_superpose.cc b/modules/mol/alg/src/svd_superpose.cc
index fbc69cd1d..fd789b867 100644
--- a/modules/mol/alg/src/svd_superpose.cc
+++ b/modules/mol/alg/src/svd_superpose.cc
@@ -469,8 +469,8 @@ SuperpositionResult SuperposeSVD(const mol::EntityView& ev1,
return result;
}
-SuperpositionResult SuperposeSVD(const std::vector<geom::Vec3>& pl1,
- const std::vector<geom::Vec3>& pl2)
+SuperpositionResult SuperposeSVD(const geom::Vec3List& pl1,
+ const geom::Vec3List& pl2)
{
MeanSquareMinimizer msm = MeanSquareMinimizer::FromPointLists(pl1, pl2);
SuperpositionResult result = msm.MinimizeOnce();
@@ -505,8 +505,8 @@ SuperpositionResult IterativeSuperposeSVD(const mol::EntityView& ev,
return result;
}
-SuperpositionResult IterativeSuperposeSVD(const std::vector<geom::Vec3>& pl1,
- const std::vector<geom::Vec3>& pl2,
+SuperpositionResult IterativeSuperposeSVD(const geom::Vec3List& pl1,
+ const geom::Vec3List& pl2,
int max_cycles,
Real distance_threshold){
diff --git a/modules/mol/alg/src/svd_superpose.hh b/modules/mol/alg/src/svd_superpose.hh
index 28ee7a0d4..72719c2e6 100644
--- a/modules/mol/alg/src/svd_superpose.hh
+++ b/modules/mol/alg/src/svd_superpose.hh
@@ -92,8 +92,8 @@ SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const mol::EntityView& ev
bool apply_transform);
/// \brief superposes two pointlists
-SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const std::vector<geom::Vec3>& pl1,
- const std::vector<geom::Vec3>& pl2);
+SuperpositionResult DLLEXPORT_OST_MOL_ALG SuperposeSVD(const geom::Vec3List& pl1,
+ const geom::Vec3List& pl2);
/// \brief iterative superposition
SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const mol::EntityView& ev1,
@@ -103,8 +103,8 @@ SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const mol::Entit
bool apply_transform);
/// \brief iterative superposition of two point lists
-SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const std::vector<geom::Vec3>& pl1,
- const std::vector<geom::Vec3>& pl2,
+SuperpositionResult DLLEXPORT_OST_MOL_ALG IterativeSuperposeSVD(const geom::Vec3List& pl1,
+ const geom::Vec3List& pl2,
int max_cycles,
Real distance_threshold);
--
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