mirror of
https://github.com/rdkit/rdkit.git
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ba12d98ad0
* Removes ATOM/BOND_SPTR in boost::graph in favor of raw pointers * Actually delete atoms and bonds... * RWMol::clear now calls destroy to handle atom/bond deletion * Changes broken Atom lookup for windows/gcc * Adds tests for running with valgrind * Adds test designed for valgrind and molecule deletions * Removes RNG, actually tests bond deletions * update swig wrappers * deal with most recent changes on the main branch
60 lines
1.5 KiB
C++
60 lines
1.5 KiB
C++
//
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// Copyright (C) 2018 Novartis Institutes Of BioMedical Research
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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/MonomerInfo.h>
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#include <GraphMol/RDKitQueries.h>
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#include <RDGeneral/types.h>
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#include <RDGeneral/RDLog.h>
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#include <GraphMol/FileParsers/FileParsers.h>
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#include <GraphMol/FileParsers/MolWriters.h>
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#include <GraphMol/SmilesParse/SmilesParse.h>
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#include <GraphMol/SmilesParse/SmilesWrite.h>
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#include <sstream>
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#include <iostream>
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using namespace std;
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using namespace RDKit;
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// memory tests for valgrind
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void testRemoveAtomBond(RWMol &m, int atomidx, int bondidx)
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{
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const Bond *b = m.getBondWithIdx(bondidx);
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if (bondidx>=0) m.removeBond(b->getBeginAtomIdx(), b->getEndAtomIdx());
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if (atomidx>=0) m.removeAtom(atomidx);
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}
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void testRemovals(RWMol m) {
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for(unsigned int i=0;i<m.getNumAtoms()/2;i++) {
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int atomidx = (i%2==0) ? m.getNumAtoms()-1 : 0;
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int bondidx = (i%2==0) ? m.getNumBonds()-1 : 0;
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testRemoveAtomBond(m, atomidx, bondidx);
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}
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}
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void test1() {
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std::string smi = "CCC";
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for(int i=4; i<20; ++i) {
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smi += "C";
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RWMol *m = SmilesToMol(smi.c_str());
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testRemovals(*m);
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delete m;
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}
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}
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// -------------------------------------------------------------------
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int main() {
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RDLog::InitLogs();
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// boost::logging::enable_logs("rdApp.info");
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test1();
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return 0;
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}
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