/****************************************************************************
 * Copyright (C) 2009-2015 EPAM Systems
 *
 * This file is part of Indigo toolkit.
 *
 * This file may be distributed and/or modified under the terms of the
 * GNU General Public License version 3 as published by the Free Software
 * Foundation and appearing in the file LICENSE.GPL included in the
 * packaging of this file.
 *
 * This file is provided AS IS with NO WARRANTY OF ANY KIND, INCLUDING THE
 * WARRANTY OF DESIGN, MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.
 ***************************************************************************/

#include "reaction/reaction_exact_matcher.h"
#include "reaction/reaction.h"
#include "molecule/molecule_arom_match.h"
#include "molecule/molecule_exact_matcher.h"
#include "molecule/elements.h"

using namespace indigo;

IMPL_ERROR(ReactionExactMatcher, "reaction exact matcher");

ReactionExactMatcher::ReactionExactMatcher (Reaction &query, Reaction &target) :
BaseReactionSubstructureMatcher(target),
_query(query), _target(target)
{
   setQuery(query);
   match_atoms = _match_atoms;
   match_bonds = _match_bonds;
   context = this;
   prepare = _prepare;
   prepare_ee = _prepare_ee;
   flags = 0xFFFFFFFFUL;
}

bool ReactionExactMatcher::_match_atoms (BaseReaction &query_, Reaction &target,
           int sub_mol_idx, int sub_atom_idx, int super_mol_idx, int super_atom_idx,
           void *context)
{
   ReactionExactMatcher &self = *(ReactionExactMatcher *)context;
   Reaction &query = query_.asReaction();
   Molecule &submol = query.getMolecule(sub_mol_idx);
   Molecule &supermol = target.getMolecule(super_mol_idx);

   if (!MoleculeExactMatcher::matchAtoms(submol, supermol, sub_atom_idx, super_atom_idx, self.flags))
      return false;

   if (self.flags & CONDITION_AAM)
   {
      if ((query.getAAM(sub_mol_idx, sub_atom_idx) == 0) !=
          (target.getAAM(super_mol_idx, super_atom_idx) == 0))
         return false;
   }
   
   return true;
}

bool ReactionExactMatcher::_match_bonds (BaseReaction &query_, Reaction &target,
           int sub_mol_idx, int sub_bond_idx, int super_mol_idx, int super_bond_idx,
           AromaticityMatcher *am, void *context)
{
   ReactionExactMatcher &self = *(ReactionExactMatcher *)context;
   Reaction &query = query_.asReaction();
   Molecule &submol = query.getMolecule(sub_mol_idx);
   Molecule &supermol = target.getMolecule(super_mol_idx);

   if (!MoleculeExactMatcher::matchBonds(submol, supermol, sub_bond_idx, super_bond_idx, self.flags))
      return false;

   if (self.flags & CONDITION_REACTING_CENTERS)
   {
      int sub_change = query.getReactingCenter(sub_mol_idx, sub_bond_idx);
      int super_change = target.getReactingCenter(super_mol_idx, super_bond_idx);

      if (sub_change != super_change)
         return false;
   }

   return true;
}

bool ReactionExactMatcher::_prepare (BaseReaction &query, Reaction &target, void *context)
{
   if (query.count() != target.count())
      return false;

   ReactionExactMatcher &self = *(ReactionExactMatcher *)context;

   if (self.flags & MoleculeExactMatcher::CONDITION_STEREO)
      self._match_stereo = true;
   else
      self._match_stereo = false;

   return true;
}

bool ReactionExactMatcher::_prepare_ee (EmbeddingEnumerator &ee,
        BaseMolecule &submol, Molecule &supermol, void *context)
{
   int i;

   ReactionExactMatcher &self = *(ReactionExactMatcher *)context;
   
   for (i = submol.vertexBegin(); i != submol.vertexEnd(); i = submol.vertexNext(i))
   {
      const Vertex &vertex = submol.getVertex(i);

      if (submol.getAtomNumber(i) == ELEM_H && vertex.degree() == 1 &&
          submol.getAtomNumber(vertex.neiVertex(vertex.neiBegin())) != ELEM_H)
         if (submol.getAtomIsotope(i) == 0 || !(self.flags & MoleculeExactMatcher::CONDITION_ISOTOPE))
            ee.ignoreSubgraphVertex(i);
   }

   for (i = supermol.vertexBegin(); i != supermol.vertexEnd(); i = supermol.vertexNext(i))
   {
      const Vertex &vertex = supermol.getVertex(i);

      if (supermol.getAtomNumber(i) == ELEM_H && vertex.degree() == 1 &&
          supermol.getAtomNumber(vertex.neiVertex(vertex.neiBegin())) != ELEM_H)
         if (supermol.getAtomIsotope(i) == 0 || !(self.flags & MoleculeExactMatcher::CONDITION_ISOTOPE))
            ee.ignoreSupergraphVertex(i);
   }

   if (ee.countUnmappedSubgraphVertices() != ee.countUnmappedSupergraphVertices())
      return false;
   if (ee.countUnmappedSubgraphEdges() != ee.countUnmappedSupergraphEdges())
      return false;

   return true;
}