rdkit/Code/GraphMol/test-valgrind.cpp

//
//  Copyright (C) 2018 Novartis Institutes Of BioMedical Research
//
//   @@ All Rights Reserved @@
//  This file is part of the RDKit.
//  The contents are covered by the terms of the BSD license
//  which is included in the file license.txt, found at the root
//  of the RDKit source tree.
//

#include <RDBoost/test.h>
#include <GraphMol/RDKitBase.h>
#include <GraphMol/MonomerInfo.h>
#include <GraphMol/RDKitQueries.h>
#include <RDGeneral/types.h>
#include <RDGeneral/RDLog.h>
#include <GraphMol/FileParsers/FileParsers.h>
#include <GraphMol/FileParsers/MolWriters.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <GraphMol/SmilesParse/SmilesWrite.h>
#include <sstream>
#include <iostream>

using namespace std;
using namespace RDKit;

// memory tests for valgrind
void testRemoveAtomBond(RWMol &m, int atomidx, int bondidx) {
  const Bond *b = m.getBondWithIdx(bondidx);
  if (bondidx >= 0) m.removeBond(b->getBeginAtomIdx(), b->getEndAtomIdx());
  if (atomidx >= 0) m.removeAtom(atomidx);
}

void testRemovals(RWMol m) {
  for (unsigned int i = 0; i < m.getNumAtoms() / 2; i++) {
    int atomidx = (i % 2 == 0) ? m.getNumAtoms() - 1 : 0;
    int bondidx = (i % 2 == 0) ? m.getNumBonds() - 1 : 0;
    testRemoveAtomBond(m, atomidx, bondidx);
  }
}

void test1() {
  std::string smi = "CCC";
  for (int i = 4; i < 20; ++i) {
    smi += "C";
    RWMol *m = SmilesToMol(smi.c_str());
    testRemovals(*m);
    delete m;
  }
}

void test2() {
  std::string smi = "CCC";
  auto m = std::unique_ptr<ROMol>(SmilesToMol(smi));
  for (const auto at : m->atoms()) {
    TEST_ASSERT(at->getAtomicNum() == 6);
  }
  for (const auto bnd : m->bonds()) {
    TEST_ASSERT(bnd->getBondType() == Bond::SINGLE);
  }
}

// -------------------------------------------------------------------
int main() {
  RDLog::InitLogs();
  // boost::logging::enable_logs("rdApp.info");
  test1();

  return 0;
}