// $Id$
//
//  Copyright (C) 2005-2006 Rational Discovery LLC
//
//   @@ 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 <RDGeneral/test.h>
#include <RDGeneral/RDLog.h>
#include <boost/log/functions.hpp>
#include <GraphMol/RDKitBase.h>
#include <string>
#include <GraphMol/FeatTrees/FeatTree.h>
#include <GraphMol/FeatTrees/FeatTreeUtils.h>
#include <GraphMol/SmilesParse/SmilesParse.h>
#include <boost/graph/graph_utility.hpp>

using namespace RDKit;

using namespace FeatTrees;
void showFeatTree(FeatTreeGraph &featGraph) {
  typedef boost::property_map<FeatTreeGraph, FeatTreeNode_t>::type
      FeatTreeNodePMap;
  FeatTreeNodePMap nodes = boost::get(FeatTreeNode_t(), featGraph);
  boost::graph_traits<FeatTreeGraph>::vertex_iterator vtx, endVtx;
  unsigned int i;
  for (boost::tie(vtx, endVtx) = boost::vertices(featGraph), i = 0;
       vtx != endVtx; ++vtx, ++i) {
    UINT_SET s = nodes[*vtx];
    std::cout << "\t" << i << ": [";
    std::copy(s.begin(), s.end(), std::ostream_iterator<int>(std::cout, ","));
    std::cout << "]" << std::endl;
  }
}

void test1() {
  BOOST_LOG(rdInfoLog) << "\t---------------------------------\n";
  BOOST_LOG(rdInfoLog) << "\t test1: building FeatTreeGraphs \n\n";

  std::string smi;
  ROMol *m;
  FeatTreeGraphSPtr fGraph;
  std::vector<unsigned int> atomIndices;

  smi = "CCC";
  std::cout << smi << std::endl;
  m = SmilesToMol(smi);
  TEST_ASSERT(m);
  fGraph.reset(new FeatTreeGraph());
  addRingsAndConnectors(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 0);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  replaceCycles(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 0);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  addRingRingBonds(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 0);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  atomIndices = addNonringAtoms(*m, *fGraph);
  TEST_ASSERT(atomIndices.size() == 3);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  addBondsFromNonringAtoms(*m, *fGraph, atomIndices);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  addZeroNodes(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  fGraph = molToBaseTree(*m);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);

  smi = "C1CC1OOC1CCC1";
  std::cout << smi << std::endl;
  m = SmilesToMol(smi);
  TEST_ASSERT(m);
  fGraph.reset(new FeatTreeGraph());
  addRingsAndConnectors(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  replaceCycles(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  addRingRingBonds(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  atomIndices = addNonringAtoms(*m, *fGraph);
  TEST_ASSERT(atomIndices.size() == 9);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 0);
  addBondsFromNonringAtoms(*m, *fGraph, atomIndices);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);
  addZeroNodes(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);
  fGraph = molToBaseTree(*m);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);

  delete m;
  smi = "C1CC2C1CCC2C(=O)";
  std::cout << smi << std::endl;
  m = SmilesToMol(smi);
  TEST_ASSERT(m);
  fGraph.reset(new FeatTreeGraph());
  addRingsAndConnectors(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  replaceCycles(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  addRingRingBonds(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  atomIndices = addNonringAtoms(*m, *fGraph);
  TEST_ASSERT(atomIndices.size() == 9);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  addBondsFromNonringAtoms(*m, *fGraph, atomIndices);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  addZeroNodes(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  fGraph = molToBaseTree(*m);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);

  delete m;
  smi = "CC12CCCCC1CCCC2";
  std::cout << smi << std::endl;
  m = SmilesToMol(smi);
  TEST_ASSERT(m);
  fGraph.reset(new FeatTreeGraph());
  addRingsAndConnectors(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  replaceCycles(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  addRingRingBonds(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 2);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  atomIndices = addNonringAtoms(*m, *fGraph);
  TEST_ASSERT(atomIndices.size() == 11);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  addBondsFromNonringAtoms(*m, *fGraph, atomIndices);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);
  addZeroNodes(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);
  fGraph = molToBaseTree(*m);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 4);
  TEST_ASSERT(boost::num_edges(*fGraph) == 3);

  delete m;
  smi = "C1CC2CCCCC2CC1C1CC(CC2)CCC21";
  std::cout << smi << std::endl;
  m = SmilesToMol(smi);
  TEST_ASSERT(m);
  fGraph.reset(new FeatTreeGraph());
  addRingsAndConnectors(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 5);
  TEST_ASSERT(boost::num_edges(*fGraph) == 4);
  replaceCycles(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 1);
  addRingRingBonds(*m, *fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  atomIndices = addNonringAtoms(*m, *fGraph);
  TEST_ASSERT(atomIndices.size() == 18);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  addBondsFromNonringAtoms(*m, *fGraph, atomIndices);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  addZeroNodes(*fGraph);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);
  fGraph = molToBaseTree(*m);
  TEST_ASSERT(boost::num_vertices(*fGraph) == 3);
  TEST_ASSERT(boost::num_edges(*fGraph) == 2);

  BOOST_LOG(rdInfoLog) << "\tDone\n";
}

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

  // BOOST_LOG(rdInfoLog) <<
  // "********************************************************\n";
  // BOOST_LOG(rdInfoLog) << "Testing FeatTrees\n";

  test1();

  // BOOST_LOG(rdInfoLog) <<
  // "*******************************************************\n";
  return (0);
}
