From eac6d6ecc4c36dc840cbb2e5391eb7a8980354b4 Mon Sep 17 00:00:00 2001
From: tobias <tobias@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Thu, 22 Apr 2010 12:22:50 +0000
Subject: [PATCH] small extension to ICSEditor::RotateTorsionAngle
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2106 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
modules/mol/base/pymod/export_editors.cc | 8 +++++++-
modules/mol/base/src/ics_editor.cc | 17 +++++++++++++++++
modules/mol/base/src/ics_editor.hh | 6 ++++++
3 files changed, 30 insertions(+), 1 deletion(-)
diff --git a/modules/mol/base/pymod/export_editors.cc b/modules/mol/base/pymod/export_editors.cc
index 09751b111..d7645c0bb 100644
--- a/modules/mol/base/pymod/export_editors.cc
+++ b/modules/mol/base/pymod/export_editors.cc
@@ -48,6 +48,11 @@ void (ICSEditor::*set_torsion_a)(TorsionHandle, Real)=&ICSEditor::SetTorsionAngl
void (ICSEditor::*set_torsion_b)(const AtomHandle&, const AtomHandle&,
const AtomHandle&, const AtomHandle&,
Real)=&ICSEditor::SetTorsionAngle;
+
+void (ICSEditor::*rotate_torsion_a)(TorsionHandle, Real)=&ICSEditor::RotateTorsionAngle;
+void (ICSEditor::*rotate_torsion_b)(const AtomHandle&, const AtomHandle&,
+ const AtomHandle&, const AtomHandle&,
+ Real)=&ICSEditor::RotateTorsionAngle;
BOOST_PYTHON_MEMBER_FUNCTION_OVERLOADS(X_insert_atom_overloads,
EditorBase::InsertAtom, 3, 4)
@@ -94,7 +99,8 @@ void export_Editors()
.def("SetBondLength", &ICSEditor::SetBondLength)
.def("SetTorsionAngle", set_torsion_a)
.def("SetTorsionAngle", set_torsion_b)
- .def("RotateTorsionAngle", &ICSEditor::RotateTorsionAngle)
+ .def("RotateTorsionAngle", rotate_torsion_a)
+ .def("RotateTorsionAngle", rotate_torsion_b)
.def("UpdateXCS", &ICSEditor::UpdateXCS)
.def("__exit__", &ICSEditor::UpdateXCS)
;
diff --git a/modules/mol/base/src/ics_editor.cc b/modules/mol/base/src/ics_editor.cc
index 6657c867c..cacc8199d 100644
--- a/modules/mol/base/src/ics_editor.cc
+++ b/modules/mol/base/src/ics_editor.cc
@@ -113,6 +113,23 @@ void ICSEditor::RotateTorsionAngle(TorsionHandle torsion, Real angle)
}
+void ICSEditor::RotateTorsionAngle(const AtomHandle& atom_a,
+ const AtomHandle& atom_b,
+ const AtomHandle& atom_c,
+ const AtomHandle& atom_d, Real angle)
+{
+ CheckHandleValidity(atom_a);
+ CheckHandleValidity(atom_b);
+ CheckHandleValidity(atom_c);
+ CheckHandleValidity(atom_d);
+ impl::Dihedral d(atom_a.Impl(), atom_b.Impl(), atom_c.Impl(), atom_d.Impl());
+ Real cur_angle=d.GetAngleICS();
+ d.SetAngleICS(cur_angle+angle);
+ ent_.Impl()->MarkXCSDirty();
+ this->Update();
+}
+
+
void ICSEditor::SetTorsionAngle(const AtomHandle& atom_a,
const AtomHandle& atom_b,
const AtomHandle& atom_c,
diff --git a/modules/mol/base/src/ics_editor.hh b/modules/mol/base/src/ics_editor.hh
index cd8a43107..0caf51ea8 100644
--- a/modules/mol/base/src/ics_editor.hh
+++ b/modules/mol/base/src/ics_editor.hh
@@ -78,6 +78,12 @@ public:
/// \brief rotate torsion angle
void RotateTorsionAngle(TorsionHandle torsion, Real delta);
+ void RotateTorsionAngle(const AtomHandle& atom_a,
+ const AtomHandle& atom_b,
+ const AtomHandle& atom_c,
+ const AtomHandle& atom_d,
+ Real angle);
+
void SetTorsionAngle(const AtomHandle& atom_a, const AtomHandle& atom_b,
const AtomHandle& atom_c, const AtomHandle& atom_d,
Real angle);
--
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