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92 lines
3.9 KiB
C++
92 lines
3.9 KiB
C++
// $Id$
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//
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// Copyright (c) 2010, Novartis Institutes for BioMedical Research Inc.
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// All rights reserved.
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//
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// Redistribution and use in source and binary forms, with or without
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// modification, are permitted provided that the following conditions are
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// met:
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//
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// * Redistributions of source code must retain the above copyright
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// notice, this list of conditions and the following disclaimer.
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// * Redistributions in binary form must reproduce the above
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// copyright notice, this list of conditions and the following
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// disclaimer in the documentation and/or other materials provided
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// with the distribution.
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// * Neither the name of Novartis Institutes for BioMedical Research Inc.
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// nor the names of its contributors may be used to endorse or promote
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// products derived from this software without specific prior written permission.
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//
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// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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// "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
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// LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
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// A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT
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// OWNER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL,
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// SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT
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// LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE,
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// DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY
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// THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
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// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
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// OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
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//
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#include <GraphMol/ChemReactions/Reaction.h>
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#include <GraphMol/Depictor/RDDepictor.h>
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#include <boost/foreach.hpp>
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namespace RDDepict {
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void compute2DCoordsForReaction(RDKit::ChemicalReaction &rxn,
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double spacing,
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bool updateProps,
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bool canonOrient,
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unsigned int nFlipsPerSample,
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unsigned int nSamples,
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int sampleSeed,
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bool permuteDeg4Nodes){
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double xOffset=0.0;
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for(RDKit::MOL_SPTR_VECT::iterator templIt=rxn.beginReactantTemplates();
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templIt!=rxn.endReactantTemplates();++templIt){
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if(updateProps){
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(*templIt)->updatePropertyCache(false);
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RDKit::MolOps::setConjugation(**templIt);
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RDKit::MolOps::setHybridization(**templIt);
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}
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compute2DCoords(**templIt,0,canonOrient,true,nFlipsPerSample,
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nSamples,sampleSeed,permuteDeg4Nodes);
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double minX=100.,maxX=-100.;
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BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
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minX=std::min(pt.x,minX);
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}
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xOffset += minX;
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BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
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pt.x += xOffset;
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maxX=std::max(pt.x,maxX);
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}
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xOffset=maxX+spacing;
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}
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for(RDKit::MOL_SPTR_VECT::iterator templIt=rxn.beginProductTemplates();
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templIt!=rxn.endProductTemplates();++templIt){
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if(updateProps){
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(*templIt)->updatePropertyCache(false);
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RDKit::MolOps::setConjugation(**templIt);
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RDKit::MolOps::setHybridization(**templIt);
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}
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compute2DCoords(**templIt,0,canonOrient,true,nFlipsPerSample,
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nSamples,sampleSeed,permuteDeg4Nodes);
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double minX=100.,maxX=-100.;
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BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
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minX=std::min(pt.x,minX);
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}
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xOffset += minX;
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BOOST_FOREACH(RDGeom::Point3D &pt,(*templIt)->getConformer().getPositions()){
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pt.x += xOffset;
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maxX=std::max(pt.x,maxX);
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}
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xOffset=maxX+spacing;
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}
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}
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} // end of namespace RDKit
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