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Move include/openbabel/stereo/python.h to

Browse Source 
include/openbabel/stereo/bindings.h. Move stereo bindings code to
scripts/stereo.i and update openbabel-python.i and openbabel-java.i
This commit is contained in:
Tim Vandermeersch
2012-08-08 13:34:31 +00:00
parent b300b61d0c
commit b4a88c3281
4 changed files with 125 additions and 119 deletions
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0
include/openbabel/stereo/python.h → include/openbabel/stereo/bindings.h
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6
scripts/openbabel-java.i
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@@ -53,6 +53,11 @@
#include <openbabel/isomorphism.h>
#include <openbabel/query.h>
#include <openbabel/canon.h>
#include <openbabel/stereo/tetrahedral.h>
#include <openbabel/stereo/cistrans.h>
#include <openbabel/stereo/squareplanar.h>
#include <openbabel/stereo/bindings.h>
%}
#ifdef HAVE_EIGEN2
@@ -400,3 +405,4 @@ WRAPITERATOR(OBMolPairIter, vectorUnsignedInt, );
%include <openbabel/obiter.h>
%include "stereo.i"

121
scripts/openbabel-python.i
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@@ -57,7 +57,7 @@
#include <openbabel/stereo/tetrahedral.h>
#include <openbabel/stereo/cistrans.h>
#include <openbabel/stereo/squareplanar.h>
#include <openbabel/stereo/python.h>
#include <openbabel/stereo/bindings.h>
%}
#ifdef HAVE_EIGEN2
@@ -496,121 +496,4 @@ def exception(*args):
OBMol.SetData = exception
%}
%include <openbabel/stereo/tetranonplanar.h>
%include <openbabel/stereo/tetraplanar.h>
%include <openbabel/stereo/tetrahedral.h>
%include <openbabel/stereo/cistrans.h>
%include <openbabel/stereo/squareplanar.h>
%include <openbabel/stereo/python.h>
%extend OpenBabel::OBTetrahedralStereo {
void SetConfig(const OpenBabel::OBTetrahedralConfig &config)
{
self->SetConfig(OpenBabel::OBTetrahedralConfig::Convert(config));
}
OpenBabel::OBTetrahedralConfig GetConfig(OBStereo::Winding winding = OBStereo::Clockwise, OBStereo::View view = OBStereo::ViewFrom)
{
OpenBabel::OBTetrahedralStereo::Config cConfig = self->GetConfig(winding, view);
OpenBabel::OBTetrahedralConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.from_or_towards = cConfig.from;
pyConfig.refs = cConfig.refs;
pyConfig.winding = cConfig.winding;
pyConfig.view = cConfig.view;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBTetrahedralConfig GetConfig(unsigned long from_or_towards, OBStereo::Winding winding = OBStereo::Clockwise, OBStereo::View view = OBStereo::ViewFrom)
{
OpenBabel::OBTetrahedralStereo::Config cConfig = self->GetConfig(from_or_towards, winding, view);
OpenBabel::OBTetrahedralConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.from_or_towards = cConfig.from;
pyConfig.refs = cConfig.refs;
pyConfig.winding = cConfig.winding;
pyConfig.view = cConfig.view;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}
%extend OpenBabel::OBCisTransStereo {
void SetConfig(const OpenBabel::OBCisTransConfig &config)
{
self->SetConfig(OpenBabel::OBCisTransConfig::Convert(config));
}
OpenBabel::OBCisTransConfig GetConfig(OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBCisTransStereo::Config cConfig = self->GetConfig(shape);
OpenBabel::OBCisTransConfig pyConfig;
pyConfig.begin = cConfig.begin;
pyConfig.end = cConfig.end;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBCisTransConfig GetConfig(unsigned long start, OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBCisTransStereo::Config cConfig = self->GetConfig(start, shape);
OpenBabel::OBCisTransConfig pyConfig;
pyConfig.begin = cConfig.begin;
pyConfig.end = cConfig.end;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}
%extend OpenBabel::OBSquarePlanarStereo {
void SetConfig(const OpenBabel::OBSquarePlanarConfig &config)
{
self->SetConfig(OpenBabel::OBSquarePlanarConfig::Convert(config));
}
OpenBabel::OBSquarePlanarConfig GetConfig(OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBSquarePlanarStereo::Config cConfig = self->GetConfig(shape);
OpenBabel::OBSquarePlanarConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBSquarePlanarConfig GetConfig(unsigned long start, OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBSquarePlanarStereo::Config cConfig = self->GetConfig(start, shape);
OpenBabel::OBSquarePlanarConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}
%include "stereo.i"

117
scripts/stereo.i Normal file
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@@ -0,0 +1,117 @@
%include <openbabel/stereo/tetranonplanar.h>
%include <openbabel/stereo/tetraplanar.h>
%include <openbabel/stereo/tetrahedral.h>
%include <openbabel/stereo/cistrans.h>
%include <openbabel/stereo/squareplanar.h>
%include <openbabel/stereo/bindings.h>
%extend OpenBabel::OBTetrahedralStereo {
void SetConfig(const OpenBabel::OBTetrahedralConfig &config)
{
self->SetConfig(OpenBabel::OBTetrahedralConfig::Convert(config));
}
OpenBabel::OBTetrahedralConfig GetConfig(OBStereo::Winding winding = OBStereo::Clockwise, OBStereo::View view = OBStereo::ViewFrom)
{
OpenBabel::OBTetrahedralStereo::Config cConfig = self->GetConfig(winding, view);
OpenBabel::OBTetrahedralConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.from_or_towards = cConfig.from;
pyConfig.refs = cConfig.refs;
pyConfig.winding = cConfig.winding;
pyConfig.view = cConfig.view;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBTetrahedralConfig GetConfig(unsigned long from_or_towards, OBStereo::Winding winding = OBStereo::Clockwise, OBStereo::View view = OBStereo::ViewFrom)
{
OpenBabel::OBTetrahedralStereo::Config cConfig = self->GetConfig(from_or_towards, winding, view);
OpenBabel::OBTetrahedralConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.from_or_towards = cConfig.from;
pyConfig.refs = cConfig.refs;
pyConfig.winding = cConfig.winding;
pyConfig.view = cConfig.view;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}
%extend OpenBabel::OBCisTransStereo {
void SetConfig(const OpenBabel::OBCisTransConfig &config)
{
self->SetConfig(OpenBabel::OBCisTransConfig::Convert(config));
}
OpenBabel::OBCisTransConfig GetConfig(OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBCisTransStereo::Config cConfig = self->GetConfig(shape);
OpenBabel::OBCisTransConfig pyConfig;
pyConfig.begin = cConfig.begin;
pyConfig.end = cConfig.end;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBCisTransConfig GetConfig(unsigned long start, OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBCisTransStereo::Config cConfig = self->GetConfig(start, shape);
OpenBabel::OBCisTransConfig pyConfig;
pyConfig.begin = cConfig.begin;
pyConfig.end = cConfig.end;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}
%extend OpenBabel::OBSquarePlanarStereo {
void SetConfig(const OpenBabel::OBSquarePlanarConfig &config)
{
self->SetConfig(OpenBabel::OBSquarePlanarConfig::Convert(config));
}
OpenBabel::OBSquarePlanarConfig GetConfig(OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBSquarePlanarStereo::Config cConfig = self->GetConfig(shape);
OpenBabel::OBSquarePlanarConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
OpenBabel::OBSquarePlanarConfig GetConfig(unsigned long start, OBStereo::Shape shape = OBStereo::ShapeU)
{
OpenBabel::OBSquarePlanarStereo::Config cConfig = self->GetConfig(start, shape);
OpenBabel::OBSquarePlanarConfig pyConfig;
pyConfig.center = cConfig.center;
pyConfig.refs = cConfig.refs;
pyConfig.shape = cConfig.shape;
pyConfig.specified = cConfig.specified;
return pyConfig;
}
}