mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
117 lines
4.9 KiB
OpenEdge ABL
117 lines
4.9 KiB
OpenEdge ABL
/*
|
|
*
|
|
* Copyright (c) 2015, Novartis Institutes for BioMedical Research Inc.
|
|
* All rights reserved.
|
|
*
|
|
* Redistribution and use in source and binary forms, with or without
|
|
* modification, are permitted provided that the following conditions are
|
|
* met:
|
|
*
|
|
* * Redistributions of source code must retain the above copyright
|
|
* notice, this list of conditions and the following disclaimer.
|
|
* * Redistributions in binary form must reproduce the above
|
|
* copyright notice, this list of conditions and the following
|
|
* disclaimer in the documentation and/or other materials provided
|
|
* with the distribution.
|
|
* * Neither the name of Novartis Institutes for BioMedical Research Inc.
|
|
* nor the names of its contributors may be used to endorse or promote
|
|
* products derived from this software without specific prior written permission.
|
|
*
|
|
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
|
|
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
|
|
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
|
|
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
|
|
* OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
|
|
* SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
|
|
* LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
|
|
* DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
|
|
* THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
|
|
* (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
|
|
* OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
|
|
*/
|
|
%include "boost_tuple.i"
|
|
%include "std_vector.i"
|
|
%include "std_map.i"
|
|
%include "std_pair.i"
|
|
%include "boost_tuple.i"
|
|
%{
|
|
#include <GraphMol/RDKitBase.h>
|
|
#include <GraphMol/MolDraw2D/MolDraw2D.h>
|
|
#include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
|
|
#include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
|
|
#include <map>
|
|
#include <vector>
|
|
#include <utility>
|
|
%}
|
|
|
|
%template(Int_String_Map) std::map< int, std::string >;
|
|
|
|
#ifdef SWIGJAVA
|
|
%template(ColourPalette) std::map< int, RDKit::DrawColour >;
|
|
#endif
|
|
|
|
%template(Int_Double_Map) std::map< int, double >;
|
|
%template(Float_Pair) std::pair<float,float>;
|
|
%template(Float_Pair_Vect) std::vector< std::pair<float,float> >;
|
|
%template(ROMol_Ptr_Vect) std::vector<RDKit::ROMol*>;
|
|
%template(Point2D_Vect) std::vector<RDGeom::Point2D *>;
|
|
|
|
%ignore RDKit::MolDraw2DSVG::MolDraw2DSVG(int,int,std::ostream &);
|
|
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians(
|
|
MolDraw2D &, const std::vector<Point2D> &,
|
|
const std::vector<double> &, const std::vector<double> &,
|
|
size_t, std::vector<double> &,
|
|
const ContourParams &);
|
|
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians(
|
|
MolDraw2D &, const std::vector<Point2D> &,
|
|
const std::vector<double> &, const std::vector<double> &,
|
|
size_t, ContourParams &);
|
|
%ignore RDKit::MolDraw2DUtils::contourAndDrawGaussians;
|
|
%ignore RDKit::MolDraw2DUtils::contourAndDrawGrid;
|
|
|
|
|
|
%include <GraphMol/MolDraw2D/MolDraw2D.h>
|
|
%include <GraphMol/MolDraw2D/MolDraw2DSVG.h>
|
|
%include <GraphMol/MolDraw2D/MolDraw2DUtils.h>
|
|
|
|
%inline %{
|
|
void ContourAndDrawGaussians(
|
|
RDKit::MolDraw2D &drawer, const std::vector<RDGeom::Point2D *> &p_locs,
|
|
const std::vector<double> &heights, const std::vector<double> &widths,
|
|
size_t nContours, std::vector<double> &levels,
|
|
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
|
|
std::vector<Point2D> locs;
|
|
locs.reserve(p_locs.size());
|
|
for(const auto *p : p_locs){
|
|
locs.push_back(*p);
|
|
}
|
|
contourAndDrawGaussians(drawer,locs,heights,widths,nContours,levels,ps);
|
|
};
|
|
void ContourAndDrawGaussians(
|
|
RDKit::MolDraw2D &drawer, const std::vector<RDGeom::Point2D *> &p_locs,
|
|
const std::vector<double> &heights, const std::vector<double> &widths,
|
|
size_t nContours = 10,
|
|
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
|
|
std::vector<Point2D> locs;
|
|
locs.reserve(p_locs.size());
|
|
for(const auto *p : p_locs){
|
|
locs.push_back(*p);
|
|
}
|
|
contourAndDrawGaussians(drawer,locs,heights,widths,nContours,ps);
|
|
};
|
|
void ContourAndDrawGrid(
|
|
RDKit::MolDraw2D &drawer, const std::vector<double> &p_grid,
|
|
const std::vector<double> &xcoords, const std::vector<double> &ycoords,
|
|
size_t nContours, std::vector<double> &levels,
|
|
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
|
|
contourAndDrawGrid(drawer,p_grid.data(),xcoords,ycoords,nContours,levels,ps);
|
|
};
|
|
void ContourAndDrawGrid(
|
|
RDKit::MolDraw2D &drawer, const std::vector<double> &p_grid,
|
|
const std::vector<double> &xcoords, const std::vector<double> &ycoords,
|
|
size_t nContours=10,
|
|
const RDKit::MolDraw2DUtils::ContourParams &ps = RDKit::MolDraw2DUtils::ContourParams()){
|
|
contourAndDrawGrid(drawer,p_grid.data(),xcoords,ycoords,nContours,ps);
|
|
};
|
|
%}
|