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75 lines
2.2 KiB
C++
75 lines
2.2 KiB
C++
// $Id$
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//
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// Copyright (C) 2004-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include "MolChemicalFeature.h"
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#include "MolChemicalFeatureDef.h"
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namespace RDKit {
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const std::string &MolChemicalFeature::getFamily() const {
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return dp_def->getFamily(); //return d_family;
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};
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const std::string &MolChemicalFeature::getType() const {
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return dp_def->getType(); //return d_type;
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};
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void MolChemicalFeature::setActiveConformer(int confId) {
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PRECONDITION(dp_mol,"bad molecule");
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d_activeConf = confId;
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}
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RDGeom::Point3D MolChemicalFeature::getPos() const {
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return this->getPos(d_activeConf);
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}
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RDGeom::Point3D MolChemicalFeature::getPos(int confId) const {
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PRECONDITION(dp_mol,"bad molecule");
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PRECONDITION(dp_mol->getNumConformers(),"molecule has no conformers");
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if(confId==-1) confId = (*dp_mol->beginConformers())->getId();
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// -------------
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// Check to see if we've got the value cached:
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PointCacheType::const_iterator cacheIt=d_locs.find(confId);
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if(cacheIt != d_locs.end()) {
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return cacheIt->second;
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}
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// --------------
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// Nope, we have to figure it out on our own:
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RDGeom::Point3D res(0,0,0);
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bool setNeg1=false;
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if(confId==-1){
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setNeg1=true;
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}
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if(d_atoms.size()==1){
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res=dp_mol->getConformer(confId).getAtomPos((*d_atoms.begin())->getIdx());
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}else{
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PRECONDITION(dp_def,"bad definition");
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PRECONDITION(dp_def->getNumWeights()==this->getNumAtoms(),"weight/atom mismatch");
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std::vector<double>::const_iterator weightIt=dp_def->beginWeights();
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const Conformer &conf=dp_mol->getConformer(confId);
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for(AtomPtrContainer::const_iterator atomIt=d_atoms.begin();
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atomIt!=d_atoms.end();atomIt++,weightIt++){
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const Atom *atom=*atomIt;
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RDGeom::Point3D p=conf.getAtomPos(atom->getIdx());
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p *= *weightIt;
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res += p;
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}
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}
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d_locs[confId]=res;
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return res;
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}
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}
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