rdkit/Code/GraphMol/QueryAtom.cpp

// $Id$
//
//  Copyright (C) 2001-2006 Greg Landrum and 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 <GraphMol/QueryAtom.h>
#include <GraphMol/QueryOps.h>
#include <Query/NullQueryAlgebra.h>

namespace RDKit {

QueryAtom::~QueryAtom() {
  delete dp_query;
  dp_query = nullptr;
};

Atom *QueryAtom::copy() const {
  auto *res = new QueryAtom(*this);
  return static_cast<Atom *>(res);
}

void QueryAtom::expandQuery(QUERYATOM_QUERY *what,
                            Queries::CompositeQueryType how,
                            bool maintainOrder) {
  PRECONDITION(dp_query, "Can't expand empty query");
  bool thisIsNullQuery = dp_query->getDescription() == "AtomNull";
  bool otherIsNullQuery = what->getDescription() == "AtomNull";

  if (thisIsNullQuery || otherIsNullQuery) {
    mergeNullQueries(dp_query, thisIsNullQuery, what, otherIsNullQuery, how);
    delete what;
    return;
  }

  QUERYATOM_QUERY *origQ = dp_query;
  std::string descrip;
  switch (how) {
    case Queries::COMPOSITE_AND:
      dp_query = new ATOM_AND_QUERY;
      descrip = "AtomAnd";
      break;
    case Queries::COMPOSITE_OR:
      dp_query = new ATOM_OR_QUERY;
      descrip = "AtomOr";
      break;
    case Queries::COMPOSITE_XOR:
      dp_query = new ATOM_XOR_QUERY;
      descrip = "AtomXor";
      break;
    default:
      UNDER_CONSTRUCTION("unrecognized combination query");
  }
  dp_query->setDescription(descrip);
  if (maintainOrder) {
    dp_query->addChild(QUERYATOM_QUERY::CHILD_TYPE(origQ));
    dp_query->addChild(QUERYATOM_QUERY::CHILD_TYPE(what));
  } else {
    dp_query->addChild(QUERYATOM_QUERY::CHILD_TYPE(what));
    dp_query->addChild(QUERYATOM_QUERY::CHILD_TYPE(origQ));
  }
}

namespace {
bool localMatch(ATOM_EQUALS_QUERY const *q1, ATOM_EQUALS_QUERY const *q2) {
  if (q1->getNegation() == q2->getNegation()) {
    return q1->getVal() == q2->getVal();
  } else {
    return q1->getVal() != q2->getVal();
  }
}
bool queriesMatch(QueryAtom::QUERYATOM_QUERY const *q1,
                  QueryAtom::QUERYATOM_QUERY const *q2) {
  PRECONDITION(q1, "no q1");
  PRECONDITION(q2, "no q2");

  static const unsigned int nQueries = 20;
  static std::string equalityQueries[nQueries] = {"AtomType",
                                                  "AtomRingBondCount",
                                                  "AtomRingSize",
                                                  "AtomMinRingSize",
                                                  "AtomImplicitValence",
                                                  "AtomExplicitValence",
                                                  "AtomTotalValence",
                                                  "AtomAtomicNum",
                                                  "AtomExplicitDegree",
                                                  "AtomTotalDegree",
                                                  "AtomHCount",
                                                  "AtomIsAromatic",
                                                  "AtomIsAliphatic",
                                                  "AtomUnsaturated",
                                                  "AtomMass",
                                                  "AtomFormalCharge",
                                                  "AtomNegativeFormalCharge",
                                                  "AtomHybridization",
                                                  "AtomInRing",
                                                  "AtomInNRings"};

  bool res = false;
  std::string d1 = q1->getDescription();
  std::string d2 = q2->getDescription();
  if (d1 == "AtomNull" || d2 == "AtomNull") {
    res = true;
  } else if (d1 == "AtomOr") {
    // FIX: handle negation on AtomOr and AtomAnd
    for (auto iter1 = q1->beginChildren(); iter1 != q1->endChildren();
         ++iter1) {
      if (d2 == "AtomOr") {
        for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
             ++iter2) {
          if (queriesMatch(iter1->get(), iter2->get())) {
            res = true;
            break;
          }
        }
      } else {
        if (queriesMatch(iter1->get(), q2)) {
          res = true;
        }
      }
      if (res) {
        break;
      }
    }
  } else if (d1 == "AtomAnd") {
    res = true;
    for (auto iter1 = q1->beginChildren(); iter1 != q1->endChildren();
         ++iter1) {
      bool matched = false;
      if (d2 == "AtomAnd") {
        for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
             ++iter2) {
          if (queriesMatch(iter1->get(), iter2->get())) {
            matched = true;
            break;
          }
        }
      } else {
        matched = queriesMatch(iter1->get(), q2);
      }
      if (!matched) {
        res = false;
        break;
      }
    }
    // FIX : handle AtomXOr
  } else if (d2 == "AtomOr") {
    // FIX: handle negation on AtomOr and AtomAnd
    for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
         ++iter2) {
      if (queriesMatch(q1, iter2->get())) {
        res = true;
        break;
      }
    }
  } else if (d2 == "AtomAnd") {
    res = true;
    for (auto iter2 = q2->beginChildren(); iter2 != q2->endChildren();
         ++iter2) {
      if (!queriesMatch(q1, iter2->get())) {
        res = false;
        break;
      }
    }
  } else if (d1 == d2) {
    if (std::find(&equalityQueries[0], &equalityQueries[nQueries], d1) !=
        &equalityQueries[nQueries]) {
      res = localMatch(static_cast<ATOM_EQUALS_QUERY const *>(q1),
                       static_cast<ATOM_EQUALS_QUERY const *>(q2));
    }
  } else {
  }
  return res;
}
}  // namespace

bool QueryAtom::Match(Atom const *what) const {
  PRECONDITION(what, "bad query atom");
  PRECONDITION(dp_query, "no query set");
  return dp_query->Match(what);
}
bool QueryAtom::QueryMatch(QueryAtom const *what) const {
  PRECONDITION(what, "bad query atom");
  PRECONDITION(dp_query, "no query set");
  if (!what->hasQuery()) {
    return dp_query->Match(what);
  } else {
    return queriesMatch(dp_query, what->getQuery());
  }
}

};  // namespace RDKit