mirror of
https://github.com/rdkit/rdkit.git
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362 lines
8.9 KiB
C++
362 lines
8.9 KiB
C++
// $Id$
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//
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// Copyright (C) 2002-2006 Greg Landrum and 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/RDKitQueries.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <RDGeneral/RDLog.h>
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#include <iostream>
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#include <stdlib.h>
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#include <vector>
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using namespace RDKit;
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using namespace std;
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typedef class ROMol Mol;
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void test1(){
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string smi="CCOC";
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Mol *m = SmilesToMol(smi);
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Mol::AtomIterator atIt;
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unsigned int idx=0;
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for(atIt=m->beginAtoms();atIt!=m->endAtoms();atIt++){
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CHECK_INVARIANT((*atIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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atIt=m->beginAtoms();
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CHECK_INVARIANT((*(atIt+2))->getIdx()==2,"bad idx");
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atIt=m->beginAtoms();
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Mol::AtomIterator atIt2=m->beginAtoms();
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CHECK_INVARIANT(atIt==atIt2,"iterators don't compare equal");
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atIt++;
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CHECK_INVARIANT((*atIt)->getIdx()==1,"bad idx");
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atIt+=2;
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CHECK_INVARIANT((*atIt)->getIdx()==3,"bad idx");
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atIt-=1;
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CHECK_INVARIANT((*atIt)->getIdx()==2,"bad idx");
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CHECK_INVARIANT(atIt!=atIt2,"iterators don't compare different");
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CHECK_INVARIANT(atIt2<atIt,"iterator inequality failed");
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CHECK_INVARIANT(atIt2<=atIt,"iterator inequality failed");
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CHECK_INVARIANT(atIt>atIt2,"iterator inequality failed");
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CHECK_INVARIANT(atIt>=atIt2,"iterator inequality failed");
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atIt--;
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--atIt;
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CHECK_INVARIANT((*atIt)->getIdx()==0,"bad idx");
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CHECK_INVARIANT(atIt==atIt2,"iterator inequality failed");
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atIt++;
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++atIt;
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CHECK_INVARIANT((*atIt)->getIdx()==2,"bad idx");
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atIt = m->beginAtoms();
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atIt = atIt + 2;
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atIt = atIt - 2;
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CHECK_INVARIANT((*atIt)->getIdx()==0,"bad idx");
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atIt2 = m->beginAtoms();
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atIt2 += 2;
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CHECK_INVARIANT(atIt2-atIt==2,"subtraction failed");
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CHECK_INVARIANT(atIt-atIt2==-2,"subtraction failed");
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// past the end stuff
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atIt2 = m->endAtoms();
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atIt = m->beginAtoms()+10;
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CHECK_INVARIANT(atIt>=atIt2,"past-the-end failed");
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// this is whack
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atIt = m->beginAtoms();
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atIt -= 10;
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CHECK_INVARIANT(atIt>=atIt2,"past-the-end failed");
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BOOST_LOG(rdInfoLog)<< "test1 done" << endl;
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};
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void test2(){
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string smi="C1COC1";
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Mol *m = SmilesToMol(smi);
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Mol::BondIterator bondIt;
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unsigned int idx=0;
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for(bondIt=m->beginBonds();bondIt!=m->endBonds();bondIt++){
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CHECK_INVARIANT((*bondIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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bondIt=m->beginBonds();
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Mol::BondIterator bondIt2=m->beginBonds();
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CHECK_INVARIANT(bondIt==bondIt2,"iterators don't compare equal");
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bondIt++;
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CHECK_INVARIANT((*bondIt)->getIdx()==1,"bad idx");
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bondIt++;
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bondIt++;
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bondIt--;
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CHECK_INVARIANT((*bondIt)->getIdx()==2,"bad idx");
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CHECK_INVARIANT(bondIt!=bondIt2,"iterators don't compare different");
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bondIt--;
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--bondIt;
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CHECK_INVARIANT((*bondIt)->getIdx()==0,"bad idx");
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CHECK_INVARIANT(bondIt==bondIt2,"iterator inequality failed");
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bondIt++;
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++bondIt;
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CHECK_INVARIANT((*bondIt)->getIdx()==2,"bad idx");
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// past the end stuff
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bondIt2 = m->endBonds();
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bondIt = m->beginBonds();
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bondIt--;
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BOOST_LOG(rdInfoLog)<< "test2 done" << endl;
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};
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void test3(){
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string smi="C1COCCNCOCNSCC1";
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unsigned char heteros[]={2,5,7,9,10};
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Mol *m = SmilesToMol(smi);
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Mol::HeteroatomIterator heteroIt;
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unsigned int nSeen=0;
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for(heteroIt=m->beginHeteros();heteroIt!=m->endHeteros();heteroIt++){
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CHECK_INVARIANT((*heteroIt)->getIdx()==heteros[nSeen],"bad hetero");
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nSeen++;
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}
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heteroIt = m->beginHeteros();
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heteroIt++;
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heteroIt++;
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heteroIt--;
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CHECK_INVARIANT((*heteroIt)->getIdx()==heteros[1],"bad hetero");
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CHECK_INVARIANT((*--heteroIt)->getIdx()==heteros[0],"bad hetero");
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CHECK_INVARIANT((*heteroIt)->getIdx()==heteros[0],"bad hetero");
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BOOST_LOG(rdInfoLog)<< "test3 done" << endl;
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};
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void test4(){
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string smi="C1COCCNCOCNSCC1";
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unsigned int heteros1[]={2,7};
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Mol *m = SmilesToMol(smi);
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QueryAtom *q= new QueryAtom();
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q->setQuery(makeAtomNumEqualsQuery(8));
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Mol::QueryAtomIterator queryIt;
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unsigned int nSeen=0;
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for(queryIt=m->beginQueryAtoms(q);queryIt!=m->endQueryAtoms();queryIt++){
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CHECK_INVARIANT((*queryIt)->getIdx()==heteros1[nSeen],"bad query");
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nSeen++;
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}
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queryIt = m->beginQueryAtoms(q);
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queryIt++;
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queryIt--;
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CHECK_INVARIANT((*queryIt)->getIdx()==heteros1[0],"bad query");
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CHECK_INVARIANT((*++queryIt)->getIdx()==heteros1[1],"bad query");
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CHECK_INVARIANT((*queryIt)->getIdx()==heteros1[1],"bad query");
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smi = "CC(C)CC(C)CC(C)CC(C)C";
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unsigned int heteros2[]={1,4,7,10};
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m = SmilesToMol(smi);
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//m->debugMol(cout);
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q->setQuery(makeAtomImplicitValenceQuery(1));
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nSeen = 0;
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for(queryIt=m->beginQueryAtoms(q);queryIt!=m->endQueryAtoms();queryIt++){
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CHECK_INVARIANT((*queryIt)->getIdx()==heteros2[nSeen],"bad query");
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nSeen++;
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}
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BOOST_LOG(rdInfoLog)<< "test4 done" << endl;
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};
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void test5(){
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string smi="CCCC";
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Mol *m = SmilesToMol(smi);
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Mol::BondIterator bondIt;
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unsigned int idx=0;
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for(bondIt=m->beginBonds();bondIt!=m->endBonds();bondIt++){
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CHECK_INVARIANT((*bondIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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CHECK_INVARIANT(idx==3,"bad idx");
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idx = 0;
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for(bondIt=m->beginBonds();bondIt!=m->endBonds();bondIt++){
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CHECK_INVARIANT((*bondIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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CHECK_INVARIANT(idx==3,"bad idx");
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idx = 0;
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Mol::BondIterator beginP(m->beginBonds());
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Mol::BondIterator endP(m->endBonds());
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for(bondIt=beginP;bondIt!=endP;bondIt++){
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CHECK_INVARIANT((*bondIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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CHECK_INVARIANT(idx==3,"bad idx");
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BOOST_LOG(rdInfoLog)<< "test5 done" << endl;
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}
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#if 1
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void _test6Help(const ROMol *m){
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Mol::ConstAtomIterator atIt;
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unsigned int idx=0;
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for(atIt=m->beginAtoms();atIt!=m->endAtoms();atIt++){
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CHECK_INVARIANT((*atIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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atIt=m->beginAtoms();
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CHECK_INVARIANT((*(atIt+2))->getIdx()==2,"bad idx");
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atIt=m->beginAtoms();
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Mol::ConstAtomIterator atIt2=m->beginAtoms();
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CHECK_INVARIANT(atIt==atIt2,"iterators don't compare equal");
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atIt++;
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CHECK_INVARIANT((*atIt)->getIdx()==1,"bad idx");
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atIt+=2;
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CHECK_INVARIANT((*atIt)->getIdx()==3,"bad idx");
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atIt-=1;
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CHECK_INVARIANT((*atIt)->getIdx()==2,"bad idx");
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CHECK_INVARIANT(atIt!=atIt2,"iterators don't compare different");
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CHECK_INVARIANT(atIt2<atIt,"iterator inequality failed");
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CHECK_INVARIANT(atIt2<=atIt,"iterator inequality failed");
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CHECK_INVARIANT(atIt>atIt2,"iterator inequality failed");
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CHECK_INVARIANT(atIt>=atIt2,"iterator inequality failed");
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atIt--;
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--atIt;
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CHECK_INVARIANT((*atIt)->getIdx()==0,"bad idx");
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CHECK_INVARIANT(atIt==atIt2,"iterator inequality failed");
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atIt++;
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++atIt;
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CHECK_INVARIANT((*atIt)->getIdx()==2,"bad idx");
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atIt = m->beginAtoms();
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atIt = atIt + 2;
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atIt = atIt - 2;
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CHECK_INVARIANT((*atIt)->getIdx()==0,"bad idx");
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atIt2 = m->beginAtoms();
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atIt2 += 2;
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CHECK_INVARIANT(atIt2-atIt==2,"subtraction failed");
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CHECK_INVARIANT(atIt-atIt2==-2,"subtraction failed");
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// past the end stuff
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atIt2 = m->endAtoms();
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atIt = m->beginAtoms()+10;
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CHECK_INVARIANT(atIt>=atIt2,"past-the-end failed");
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// this is whack
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atIt = m->beginAtoms();
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atIt -= 10;
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CHECK_INVARIANT(atIt>=atIt2,"past-the-end failed");
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}
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void test6(){
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string smi="CCOC";
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Mol *m = SmilesToMol(smi);
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_test6Help(m);
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BOOST_LOG(rdInfoLog)<< "test6 done" << endl;
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};
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#endif
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void test7(){
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string smi="c1ccccc1C";
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#if 1
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Mol *m = SmilesToMol(smi);
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Mol::AromaticAtomIterator atomIt;
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Mol::AromaticAtomIterator beginP(m->beginAromaticAtoms());
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Mol::AromaticAtomIterator endP(m->endAromaticAtoms());
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unsigned int idx=0;
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for(atomIt=beginP;atomIt!=endP;atomIt++){
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TEST_ASSERT((*atomIt)->getIdx()==idx);
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idx++;
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}
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TEST_ASSERT(idx==6);
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atomIt = beginP;
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atomIt++;
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atomIt--;
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TEST_ASSERT((*atomIt)->getIdx()==0);
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delete m;
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smi = "Cc1ccccc1";
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m = SmilesToMol(smi);
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beginP = m->beginAromaticAtoms();
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endP = m->endAromaticAtoms();
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idx=0;
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for(atomIt=beginP;atomIt!=endP;atomIt++){
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TEST_ASSERT((*atomIt)->getIdx()==idx+1);
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idx++;
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}
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TEST_ASSERT(idx==6);
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#endif
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BOOST_LOG(rdInfoLog)<< "test7 done" << endl;
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}
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void testIssue263(){
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string smi="c1ccccc1C";
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#if 1
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Mol *m = SmilesToMol(smi);
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Mol::AtomIterator atomIt;
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unsigned int idx=0;
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for(atomIt=m->beginAtoms();atomIt!=m->endAtoms();++atomIt){
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TEST_ASSERT((*atomIt)->getIdx()==idx);
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idx++;
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}
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TEST_ASSERT(idx==7);
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Mol::BondIterator bondIt;
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idx = 0;
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for(bondIt=m->beginBonds();bondIt!=m->endBonds();++bondIt){
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CHECK_INVARIANT((*bondIt)->getIdx()==idx,"bad idx");
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idx++;
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}
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CHECK_INVARIANT(idx==7,"bad idx");
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#endif
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BOOST_LOG(rdInfoLog)<< "testIssue263 done" << endl;
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}
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int main(){
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RDLog::InitLogs();
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test1();
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test2();
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test3();
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test4();
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test5();
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test6();
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test7();
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testIssue263();
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return 0;
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}
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