From 386ec0f7886dd7011c504491a1a0c7acefc99d1f Mon Sep 17 00:00:00 2001
From: valerio <valerio@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Wed, 21 Apr 2010 11:21:34 +0000
Subject: [PATCH] GetAngle interface for EntityViews and taking AtomViews
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2071 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
modules/mol/base/pymod/export_entity.cc | 7 ++++++-
modules/mol/base/pymod/export_entity_view.cc | 5 +++++
modules/mol/base/src/entity_handle.cc | 6 ++++++
modules/mol/base/src/entity_handle.hh | 4 ++++
modules/mol/base/src/entity_view.cc | 13 +++++++++++++
modules/mol/base/src/entity_view.hh | 8 ++++++++
6 files changed, 42 insertions(+), 1 deletion(-)
diff --git a/modules/mol/base/pymod/export_entity.cc b/modules/mol/base/pymod/export_entity.cc
index 67d273b09..a3624877a 100644
--- a/modules/mol/base/pymod/export_entity.cc
+++ b/modules/mol/base/pymod/export_entity.cc
@@ -46,6 +46,10 @@ StringMethod select_string=&EntityHandle::Select;
//Connect1 conn1=&EntityHandle::Connect;
//Connect2 conn2=&EntityHandle::Connect;
+
+Real (EntityHandle::*get_angle1)(const AtomHandle&, const AtomHandle&, const AtomHandle&) const = &EntityHandle::GetAngle;
+Real (EntityHandle::*get_angle2)(const AtomView&, const AtomView&, const AtomView&) const = &EntityHandle::GetAngle;
+
BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_xcs_editor_overloads,
EntityHandle::RequestXCSEditor, 0, 1)
BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_ics_editor_overloads,
@@ -92,7 +96,8 @@ void export_Entity()
.add_property("residue_count", &EntityHandle::GetResidueCount)
.add_property("atom_count", &EntityHandle::GetAtomCount)
.def("FindWithin", &EntityHandle::FindWithin)
- .def("GetAngle", &EntityHandle::GetAngle)
+ .def("GetAngle", get_angle1)
+ .def("GetAngle", get_angle2)
.def("FindTorsion", &EntityHandle::FindTorsion)
.def("Apply", &EntityHandle::Apply)
.def("Copy", &EntityHandle::Copy)
diff --git a/modules/mol/base/pymod/export_entity_view.cc b/modules/mol/base/pymod/export_entity_view.cc
index 765c33f57..66bd21c44 100644
--- a/modules/mol/base/pymod/export_entity_view.cc
+++ b/modules/mol/base/pymod/export_entity_view.cc
@@ -83,6 +83,9 @@ void export_EntityView()
void (EntityView::* apply1)(EntityVisitor&) = &EntityView::Apply;
void (EntityView::* apply2)(EntityViewVisitor&) = &EntityView::Apply;
+ Real (EntityView::*get_angle1)(const AtomHandle&, const AtomHandle&, const AtomHandle&) const = &EntityView::GetAngle;
+ Real (EntityView::*get_angle2)(const AtomView&, const AtomView&, const AtomView&) const = &EntityView::GetAngle;
+
class_<EntityView, bases<EntityBase> >("EntityView", no_init)
.def("Apply",apply1)
.def("Apply",apply2)
@@ -102,6 +105,8 @@ void export_EntityView()
.def("GetResidueCount", &EntityView::GetResidueCount)
.def("GetChainCount", &EntityView::GetChainCount)
.def("GetBondCount", &EntityView::GetBondCount)
+ .def("GetAngle", get_angle1)
+ .def("GetAngle", get_angle2)
.def("FindChain", find_chain_hnd)
.def("RemoveChain", &EntityView::RemoveChain)
.def("FindWithin", &EntityView::FindWithin)
diff --git a/modules/mol/base/src/entity_handle.cc b/modules/mol/base/src/entity_handle.cc
index bbbcd5ceb..b0ac01f09 100644
--- a/modules/mol/base/src/entity_handle.cc
+++ b/modules/mol/base/src/entity_handle.cc
@@ -215,6 +215,12 @@ Real EntityHandle::GetAngle(const AtomHandle& a1, const AtomHandle& a2,
return Impl()->GetAngle(a1.Impl(), a2.Impl(), a3.Impl());
}
+Real EntityHandle::GetAngle(const AtomView& a1, const AtomView& a2,
+ const AtomView& a3) const
+{
+ return GetAngle(a1.GetHandle(), a2.GetHandle(), a3.GetHandle());
+}
+
const geom::Mat4& EntityHandle::GetTransformationMatrix() const
{
diff --git a/modules/mol/base/src/entity_handle.hh b/modules/mol/base/src/entity_handle.hh
index da9519841..9bb291d8e 100644
--- a/modules/mol/base/src/entity_handle.hh
+++ b/modules/mol/base/src/entity_handle.hh
@@ -253,6 +253,10 @@ public:
Real GetAngle(const AtomHandle& a1, const AtomHandle& a2,
const AtomHandle& a3) const;
+ /// \brief Get angle in radians between bonds a1-a2 and a2-a3
+ Real GetAngle(const AtomView& a1, const AtomView& a2,
+ const AtomView& a3) const;
+
const geom::Mat4& GetTransformationMatrix() const;
diff --git a/modules/mol/base/src/entity_view.cc b/modules/mol/base/src/entity_view.cc
index 00e9585ce..6616e3b98 100644
--- a/modules/mol/base/src/entity_view.cc
+++ b/modules/mol/base/src/entity_view.cc
@@ -697,6 +697,19 @@ std::pair<Real,Real> EntityView::GetMinMax(const String& prop,
return std::make_pair(min_v,max_v);
}
+Real EntityView::GetAngle(const AtomHandle& a1, const AtomHandle& a2,
+ const AtomHandle& a3) const
+{
+ return this->GetHandle().GetAngle(a1,a2,a3);
+}
+
+Real EntityView::GetAngle(const AtomView& a1, const AtomView& a2,
+ const AtomView& a3) const
+{
+ return this->GetHandle().GetAngle(a1.GetHandle(),a2.GetHandle(),a3.GetHandle());
+}
+
+
#ifdef _MSC_VER
AtomView EntityView::AddXAtom(const AtomHandle& ah, ViewAddFlags flags)
{
diff --git a/modules/mol/base/src/entity_view.hh b/modules/mol/base/src/entity_view.hh
index e191e6595..e55894da5 100644
--- a/modules/mol/base/src/entity_view.hh
+++ b/modules/mol/base/src/entity_view.hh
@@ -284,6 +284,14 @@ public:
std::pair<Real,Real> GetMinMax(const String& prop,
Prop::Level hint=Prop::UNSPECIFIED) const;
+ /// \brief Get angle in radians between bonds a1-a2 and a2-a3
+ Real GetAngle(const AtomHandle& a1, const AtomHandle& a2,
+ const AtomHandle& a3) const;
+
+ /// \brief Get angle in radians between bonds a1-a2 and a2-a3
+ Real GetAngle(const AtomView& a1, const AtomView& a2,
+ const AtomView& a3) const;
+
/// \brief returns a string containing a human-readable summary of the
/// entity view
String Dump() const;
--
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