/****************************************************************************
 * 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 "indigo_internal.h"
#include "indigo_properties.h"
#include "indigo_io.h"
#include "indigo_loaders.h"
#include "base_cpp/scanner.h"
#include "base_cpp/output.h"
#include "molecule/molecule_arom.h"
#include "molecule/molecule_dearom.h"
#include "molecule/elements.h"
#include "indigo_molecule.h"
#include "molecule/sdf_loader.h"
#include "molecule/rdf_loader.h"
#include "indigo_array.h"
#include "molecule/icm_saver.h"
#include "molecule/icm_loader.h"
#include "reaction/icr_saver.h"
#include "reaction/icr_loader.h"
#include "indigo_reaction.h"
#include "indigo_mapping.h"
#include "indigo_savers.h"
#include "molecule/molecule_standardize.h"
#include "molecule/molecule_ionize.h"

#define CHECKRGB(r, g, b) \
if (__min3(r, g, b) < 0 || __max3(r, g, b) > 1.0 + 1e-6) \
   throw IndigoError("Some of the color components are out of range [0..1]")

CEXPORT int indigoAromatize (int object)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      if (IndigoBaseMolecule::is(obj))
         return obj.getBaseMolecule().aromatize(self.arom_options) ? 1 : 0;
      if (IndigoBaseReaction::is(obj))
         return obj.getBaseReaction().aromatize(self.arom_options) ? 1 : 0;
      throw IndigoError("Only molecules and reactions can be aromatized");
   }
   INDIGO_END(-1)
}

CEXPORT int indigoDearomatize (int object)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      AromaticityOptions arom_options = self.arom_options;
      arom_options.unique_dearomatization = self.unique_dearomatization;

      if (IndigoBaseMolecule::is(obj))
         return obj.getBaseMolecule().dearomatize(arom_options) ? 1 : 0;
      if (IndigoBaseReaction::is(obj))
         return obj.getBaseReaction().dearomatize(arom_options) ? 1 : 0;
      throw IndigoError("Only molecules and reactions can be dearomatized");
   }
   INDIGO_END(-1)
}

#define INDIGO_SET_OPTION(SUFFIX, TYPE)                                  \
  CEXPORT int indigoSetOption##SUFFIX (const char *name, TYPE value)     \
  {                                                                      \
     INDIGO_BEGIN                                                        \
     {                                                                   \
        indigoGetOptionManager().callOptionHandler##SUFFIX(name, value); \
        return 1;                                                        \
     }                                                                   \
     INDIGO_END(-1)                                                      \
  }

INDIGO_SET_OPTION(, const char *)
INDIGO_SET_OPTION(Int, int)
INDIGO_SET_OPTION(Bool, int)
INDIGO_SET_OPTION(Float, float)

CEXPORT int indigoSetOptionColor (const char *name, float r, float g, float b)
{
   INDIGO_BEGIN
   {
      indigoGetOptionManager().callOptionHandlerColor(name, r, g, b);
      return 1;
   }
   INDIGO_END(-1)
}
CEXPORT int indigoSetOptionXY (const char *name, int x, int y)
{
   INDIGO_BEGIN
   {
      indigoGetOptionManager().callOptionHandlerXY(name, x, y);
      return 1;
   }
   INDIGO_END(-1)
}

void _indigoCheckBadValence (Molecule &mol)
{
   mol.restoreAromaticHydrogens();
   for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
   {
      if (mol.isPseudoAtom(i) || mol.isRSite(i))
         continue;
      mol.getAtomValence(i);
      mol.getImplicitH(i);
   }
}

CEXPORT const char * indigoCheckBadValence (int handle)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(handle);

      if (IndigoBaseMolecule::is(obj))
      {
         BaseMolecule &bmol = obj.getBaseMolecule();

         if (bmol.isQueryMolecule())
            throw IndigoError("indigoCheckBadValence(): query molecules not allowed");

         Molecule &mol = bmol.asMolecule();

         try
         {
            _indigoCheckBadValence(mol);
         }
         catch (Exception &e)
         {
            auto &tmp = self.getThreadTmpData();
            tmp.string.readString(e.message(), true);
            return tmp.string.ptr();
         }
      }
      else if (IndigoBaseReaction::is(obj))
      {
         BaseReaction &brxn = obj.getBaseReaction();

         if (brxn.isQueryReaction())
            throw IndigoError("indigoCheckBadValence(): query reactions not allowed");

         Reaction &rxn = brxn.asReaction();

         try
         {
            for (int j = rxn.begin(); j != rxn.end(); j = rxn.next(j))
            {
               Molecule &mol = rxn.getMolecule(j);
               _indigoCheckBadValence(mol);
            }
         }
         catch (Exception &e)
         {
            auto &tmp = self.getThreadTmpData();
            tmp.string.readString(e.message(), true);
            return tmp.string.ptr();
         }
      }
      else
         throw IndigoError("object %s is neither a molecule nor a reaction", obj.debugInfo());
      
      return "";
   }
   INDIGO_END(0);
}

void _indigoCheckAmbiguousH (Molecule &mol)
{
   mol.restoreAromaticHydrogens();
   for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
      if (mol.getAtomAromaticity(i) == ATOM_AROMATIC)
      {
         int atom_number = mol.getAtomNumber(i);

         if (atom_number != ELEM_C && atom_number != ELEM_O)
            mol.getAtomTotalH(i);
      }
}

CEXPORT const char * indigoCheckAmbiguousH (int handle)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(handle);

      if (IndigoBaseMolecule::is(obj))
      {
         BaseMolecule &bmol = obj.getBaseMolecule();

         if (bmol.isQueryMolecule())
            throw IndigoError("indigoCheckAmbiguousH(): query molecules not allowed");

         Molecule &mol = bmol.asMolecule();

         try
         {
            _indigoCheckAmbiguousH(mol);
         }
         catch (Exception &e)
         {
            auto &tmp = self.getThreadTmpData();
            tmp.string.readString(e.message(), true);
            return tmp.string.ptr();
         }
      }
      else if (IndigoBaseReaction::is(obj))
      {
         BaseReaction &brxn = obj.getBaseReaction();

         if (brxn.isQueryReaction())
            throw IndigoError("indigoCheckAmbiguousH(): query molecules not allowed");

         Reaction &rxn = brxn.asReaction();

         try
         {
            int j;

            for (j = rxn.begin(); j != rxn.end(); j = rxn.next(j))
               _indigoCheckAmbiguousH(rxn.getMolecule(j));
         }
         catch (Exception &e)
         {
            auto &tmp = self.getThreadTmpData();
            tmp.string.readString(e.message(), true);
            return tmp.string.ptr();
         }
      }
      else
         throw IndigoError("object %s is meither a molecule nor a reaction", obj.debugInfo());

      return "";
   }
   INDIGO_END(0);
}

CEXPORT const char * indigoSmiles (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);
      auto &tmp = self.getThreadTmpData();
      IndigoSmilesSaver::generateSmiles(obj, tmp.string);

      return tmp.string.ptr();
   }
   INDIGO_END(0);
}

CEXPORT const char * indigoCanonicalSmiles (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);
      auto &tmp = self.getThreadTmpData();
      IndigoCanonicalSmilesSaver::generateSmiles(obj, tmp.string);

      return tmp.string.ptr();
   }
   INDIGO_END(0);
}

CEXPORT int indigoUnfoldHydrogens (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoBaseMolecule::is(obj))
      {
         QS_DEF(Array<int>, markers);
         obj.getMolecule().unfoldHydrogens(&markers, -1);
      }
      else if (IndigoBaseReaction::is(obj))
      {
         Reaction &rxn = obj.getReaction();
         rxn.unfoldHydrogens();
      }
      else
         throw IndigoError("indigoUnfoldHydrogens(): %s given", obj.debugInfo());

      return 1;
   }
   INDIGO_END(-1)
}

static bool _removeHydrogens (Molecule &mol)
{
   QS_DEF(Array<int>, to_remove);
   QS_DEF(Array<int>, sterecenters_to_validate);
   int i;

   sterecenters_to_validate.clear();
   to_remove.clear();
   for (i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
      if (mol.convertableToImplicitHydrogen(i))
      {
         const Vertex &v = mol.getVertex(i);
         int nei = v.neiBegin();
         if (nei != v.neiEnd())
         {
            if (mol.getBondDirection(v.neiEdge(nei)))
               sterecenters_to_validate.push(v.neiVertex(nei));
         }
         to_remove.push(i);
      }

   if (to_remove.size() > 0)
      mol.removeAtoms(to_remove);
   for (int i = 0; i < sterecenters_to_validate.size(); i++)
      mol.stereocenters.markBond(sterecenters_to_validate[i]);
   return to_remove.size() > 0;
}

CEXPORT int indigoFoldHydrogens (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoBaseMolecule::is(obj))
         _removeHydrogens(obj.getMolecule());
      else if (IndigoBaseReaction::is(obj))
      {
         int i;
         Reaction &rxn = obj.getReaction();

         for (i = rxn.begin(); i != rxn.end(); i = rxn.next(i))
            _removeHydrogens(rxn.getMolecule(i));
      }
      else
         throw IndigoError("indigoFoldHydrogens(): %s given", obj.debugInfo());

      return 1;
   }
   INDIGO_END(-1)
}

CEXPORT int indigoSetName (int handle, const char *name)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(handle);

      if (IndigoBaseMolecule::is(obj))
         obj.getBaseMolecule().name.readString(name, true);
      else if (IndigoBaseReaction::is(obj))
         obj.getBaseReaction().name.readString(name, true);
      else
         throw IndigoError("The object provided is neither a molecule, nor a reaction");
      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT const char * indigoName (int handle)
{
   INDIGO_BEGIN
   {
      return self.getObject(handle).getName();
   }
   INDIGO_END(0);
}

CEXPORT const char * indigoRawData (int handler)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(handler);

      auto &tmp = self.getThreadTmpData();

      if (obj.type == IndigoObject::RDF_MOLECULE ||
          obj.type == IndigoObject::RDF_REACTION ||
          obj.type == IndigoObject::SMILES_MOLECULE ||
          obj.type == IndigoObject::SMILES_REACTION ||
          obj.type == IndigoObject::CML_MOLECULE ||
          obj.type == IndigoObject::CML_REACTION ||
          obj.type == IndigoObject::CDX_MOLECULE ||
          obj.type == IndigoObject::CDX_REACTION)
      {
         IndigoRdfData &data = (IndigoRdfData &)obj;

         tmp.string.copy(data.getRawData());
      }
      else if (obj.type == IndigoObject::PROPERTY)
         tmp.string.readString(((IndigoProperty &)obj).getValue(), false);
      else if (obj.type == IndigoObject::DATA_SGROUP)
      {
         tmp.string.copy(((IndigoDataSGroup &)obj).get().data);
      }
      else
         throw IndigoError("%s does not have raw data", obj.debugInfo());
      tmp.string.push(0);
      return tmp.string.ptr();
   }
   INDIGO_END(0)
}

CEXPORT int indigoRemove (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      obj.remove();
      return 1;
   }
   INDIGO_END(-1)
}

CEXPORT int indigoAt (int item, int index)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);
      if (obj.type == IndigoObject::SDF_LOADER)
      {
         IndigoObject * newobj = ((IndigoSdfLoader &)obj).at(index);
         if (newobj == 0)
            return 0;
         return self.addObject(newobj);
      }
      if (obj.type == IndigoObject::RDF_LOADER)
      {
         IndigoObject * newobj = ((IndigoRdfLoader &)obj).at(index);
         if (newobj == 0)
            return 0;
         return self.addObject(newobj);
      }
      else if (obj.type == IndigoObject::MULTILINE_SMILES_LOADER)
      {
         IndigoObject * newobj = ((IndigoMultilineSmilesLoader &)obj).at(index);
         if (newobj == 0)
            return 0;
         return self.addObject(newobj);
      }
      else if (obj.type == IndigoObject::MULTIPLE_CDX_LOADER)
      {
         IndigoObject * newobj = ((IndigoMultipleCdxLoader &)obj).at(index);
         if (newobj == 0)
            return 0;
         return self.addObject(newobj);
      }
      else if (IndigoArray::is(obj))
      {
         IndigoArray &arr = IndigoArray::cast(obj);

         return self.addObject(new IndigoArrayElement(arr, index));
      }
      else
         throw IndigoError("indigoAt(): not accepting %s", obj.debugInfo());
   }
   INDIGO_END(-1);
}

CEXPORT int indigoCount (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoArray::is(obj))
         return IndigoArray::cast(obj).objects.size();

      if (obj.type == IndigoObject::SDF_LOADER)
         return ((IndigoSdfLoader &)obj).sdf_loader->count();

      if (obj.type == IndigoObject::RDF_LOADER)
         return ((IndigoRdfLoader &)obj).rdf_loader->count();

      if (obj.type == IndigoObject::MULTILINE_SMILES_LOADER)
         return ((IndigoMultilineSmilesLoader &)obj).count();

      throw IndigoError("indigoCount(): can not handle %s", obj.debugInfo());
   }
   INDIGO_END(-1);
}

CEXPORT int indigoSerialize (int item, byte **buf, int *size)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);
      auto &tmp = self.getThreadTmpData();
      ArrayOutput out(tmp.string);

      if (IndigoBaseMolecule::is(obj))
      {
         Molecule &mol = obj.getMolecule();

         IcmSaver saver(out);
         saver.save_xyz = mol.have_xyz;
         saver.save_bond_dirs = true;
         saver.save_highlighting = true;
         saver.save_ordering = self.preserve_ordering_in_serialize;
         saver.saveMolecule(mol);
      }
      else if (IndigoBaseReaction::is(obj))
      {
         Reaction &rxn = obj.getReaction();
         IcrSaver saver(out);
         saver.save_xyz = BaseReaction::haveCoord(rxn);
         saver.save_bond_dirs = true;
         saver.save_highlighting = true;
         saver.save_ordering = self.preserve_ordering_in_serialize;
         saver.saveReaction(rxn);
      }

      *buf = (byte *)tmp.string.ptr();
      *size = tmp.string.size();
      return 1;
   }
   INDIGO_END(-1)
}

CEXPORT int indigoUnserialize (const byte *buf, int size)
{
   INDIGO_BEGIN
   {
      if (IcmSaver::checkVersion((const char *)buf))
      {
         BufferScanner scanner(buf, size);
         IcmLoader loader(scanner);
         AutoPtr<IndigoMolecule> im(new IndigoMolecule());
         loader.loadMolecule(im->mol);
         return self.addObject(im.release());
      }
      else if (IcrSaver::checkVersion((const char *)buf))
      {
         BufferScanner scanner(buf, size);
         IcrLoader loader(scanner);
         AutoPtr<IndigoReaction> ir(new IndigoReaction());
         loader.loadReaction(ir->rxn);
         return self.addObject(ir.release());
      }
      else
         throw IndigoError("indigoUnserialize(): format not recognized");
   }
   INDIGO_END(-1)
}

CEXPORT int indigoClear (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoArray::is(obj))
      {
         IndigoArray &array = IndigoArray::cast(obj);

         array.objects.clear();
      }
      else if (IndigoBaseMolecule::is(obj))
         obj.getBaseMolecule().clear();
      else if (IndigoBaseReaction::is(obj))
         obj.getBaseReaction().clear();
      else
         throw IndigoError("indigoClear(): do not know how to clear %s", obj.debugInfo());
      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoHighlight (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoAtom::is(obj))
      {
         IndigoAtom &ia = IndigoAtom::cast(obj);

         ia.mol.highlightAtom(ia.idx);
      }
      else if (IndigoBond::is(obj))
      {
         IndigoBond &ib = IndigoBond::cast(obj);

         ib.mol.highlightBond(ib.idx);
      }
      else
         throw IndigoError("indigoHighlight(): expected atom or bond, got %s", obj.debugInfo());

      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoUnhighlight (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoAtom::is(obj))
      {
         IndigoAtom &ia = IndigoAtom::cast(obj);

         ia.mol.unhighlightAtom(ia.idx);
      }
      else if (IndigoBond::is(obj))
      {
         IndigoBond &ib = IndigoBond::cast(obj);

         ib.mol.unhighlightBond(ib.idx);
      }
      else if (IndigoBaseMolecule::is(obj))
      {
         obj.getBaseMolecule().unhighlightAll();
      }
      else if (IndigoBaseReaction::is(obj))
      {
         BaseReaction &reaction = obj.getBaseReaction();
         int i;

         for (i = reaction.begin(); i != reaction.end(); i = reaction.next(i))
            reaction.getBaseMolecule(i).unhighlightAll();
      }
      else
         throw IndigoError("indigoUnhighlight(): expected atom/bond/molecule/reaction, got %s", obj.debugInfo());

      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoIsHighlighted (int item)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoAtom::is(obj))
      {
         IndigoAtom &ia = IndigoAtom::cast(obj);

         return ia.mol.isAtomHighlighted(ia.idx) ? 1 : 0;
      }
      else if (IndigoBond::is(obj))
      {
         IndigoBond &ib = IndigoBond::cast(obj);

         return ib.mol.isBondHighlighted(ib.idx) ? 1 : 0;
      }
      else
         throw IndigoError("indigoHighlight(): expected atom or bond, got %s", obj.debugInfo());

      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoOptimize (int query, const char *options)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(query);

      if (obj.type == IndigoObject::QUERY_MOLECULE)
      {
         IndigoQueryMolecule &qm_obj = (IndigoQueryMolecule &)obj;
         QueryMolecule &q = qm_obj.getQueryMolecule();
         q.optimize();
         
         QS_DEF(Array<int>, transposition);
         QS_DEF(QueryMolecule, transposed_q);
         qm_obj.getNeiCounters().makeTranspositionForSubstructure(q, transposition);
         transposed_q.makeSubmolecule(q, transposition, 0);
         q.clone(transposed_q, 0, 0);
      }
      else if (IndigoBaseReaction::is(obj))
         obj.getQueryReaction().optimize();
      else
         throw IndigoError("indigoOptimize: expected molecule or reaction, got %s", obj.debugInfo());
      return 1;
   }
   INDIGO_END(-1);
}

static int _indigoHasCoord (int item, bool (*has_coord_func)(BaseMolecule &mol), const char *func_name)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(item);

      if (IndigoBaseMolecule::is(obj))
      {
         BaseMolecule &mol = obj.getBaseMolecule();
         return has_coord_func(mol) ? 1 : 0;
      }
      else if (IndigoBaseReaction::is(obj))
      {
         BaseReaction &reaction = obj.getBaseReaction();
         for (int i = reaction.begin(); i != reaction.end(); i = reaction.next(i))
         {
            BaseMolecule &mol = reaction.getBaseMolecule(i);
            if (has_coord_func(mol))
               return 1;
         }
         return 0;
      }
      else
         throw IndigoError("%s: expected molecule or reaction, got %s", func_name, obj.debugInfo());
      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoHasZCoord (int item)
{
   return _indigoHasCoord(item, BaseMolecule::hasZCoord, "indigoHasZCoord");
}

CEXPORT int indigoHasCoord (int item)
{
   return _indigoHasCoord(item, BaseMolecule::hasCoord, "indigoHasCoord");
}

CEXPORT const char * indigoDbgInternalType (int object)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      char tmp_str[1024];
      snprintf(tmp_str, 1023, "#%02d: %s", obj.type, obj.debugInfo());
      auto &tmp = self.getThreadTmpData();
      tmp.string.readString(tmp_str, true);
      return tmp.string.ptr();
   }
   INDIGO_END(0);
}

CEXPORT int indigoNormalize (int structure, const char *options)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(structure);
      Molecule &mol = obj.getMolecule();

      bool changed = false;

      // Fold hydrogens
      changed |= _removeHydrogens(mol);

      // Neutralize charges
      for (int i = mol.vertexBegin(); i != mol.vertexEnd(); i = mol.vertexNext(i))
      {
         int charge = mol.getAtomCharge(i);
         if (charge == 1 && mol.getAtomNumber(i) == ELEM_N)
         {
            const Vertex &v = mol.getVertex(i);
            for (int nei = v.neiBegin(); nei != v.neiEnd(); nei = v.neiNext(nei))
            {
               int j = v.neiVertex(nei);
               int charge2 = mol.getAtomCharge(j);
               if (charge2 == -1 && mol.getAtomNumber(j) == ELEM_O)
               {
                  int edge_idx = v.neiEdge(nei);
                  if (mol.getBondOrder(edge_idx) == BOND_SINGLE)
                  {
                     mol.setAtomCharge(i, 0);
                     mol.setAtomCharge(j, 0);
                     mol.setBondOrder(edge_idx, BOND_DOUBLE);
                     changed = true;
                     break;
                  }
               }
            }
         }
      }

      if (changed)
      {
         // Validate cs-trans because it can disappear
         // For example: [O-]/[N+](=C\C1C=CC=CC=1)/C1C=CC=CC=1
         mol.cis_trans.validate();
      }
      
      return changed;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoStandardize (int object)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      if (obj.type == IndigoObject::QUERY_MOLECULE)
      {
         IndigoQueryMolecule &qm_obj = (IndigoQueryMolecule &)obj;
         QueryMolecule &q = qm_obj.getQueryMolecule();
         q.standardize(self.standardize_options);
      }
      else if (obj.type == IndigoObject::MOLECULE)
      {
         IndigoMolecule &m_obj = (IndigoMolecule &)obj;
         Molecule &m = m_obj.getMolecule();
         m.standardize(self.standardize_options);
      }
      else
         throw IndigoError("indigoStandardize: expected molecule or query, got %s", obj.debugInfo());
      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoIonize (int object, float pH, float pH_toll)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);
      Molecule &mol = obj.getMolecule();
      mol.ionize(pH, pH_toll, self.ionize_options);
      return 1;
   }
   INDIGO_END(-1);
}

CEXPORT int indigoBuildPkaModel (int max_level, float threshold, const char * filename)
{
   INDIGO_BEGIN
   {
      int level = MoleculePkaModel::buildPkaModel(max_level, threshold, filename);
      if (level > 0)
         return 1;
      return 0;
   }
   INDIGO_END(-1);
}

CEXPORT float * indigoGetAcidPkaValue (int object, int atom, int level, int min_level)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      if (obj.type == IndigoObject::MOLECULE)
      {
         IndigoMolecule &m_obj = (IndigoMolecule &)obj;
         Molecule &mol = m_obj.getMolecule();
         IndigoAtom &site = IndigoAtom::cast(self.getObject(atom));
         auto &tmp = self.getThreadTmpData();
         float pka = MoleculePkaModel::getAcidPkaValue(mol, site.getIndex(), level, min_level);
         tmp.xyz[0] = pka;
         return tmp.xyz;
      }
      else
         throw IndigoError("indigoGetAcidPkaValue: expected molecule, got %s", obj.debugInfo());
      return 0;
   }
   INDIGO_END(0);
}

CEXPORT float * indigoGetBasicPkaValue (int object, int atom, int level, int min_level)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      if (obj.type == IndigoObject::MOLECULE)
      {
         IndigoMolecule &m_obj = (IndigoMolecule &)obj;
         Molecule &mol = m_obj.getMolecule();
         IndigoAtom &site = IndigoAtom::cast(self.getObject(atom));
         auto &tmp = self.getThreadTmpData();
         float pka = MoleculePkaModel::getBasicPkaValue(mol, site.getIndex(), level, min_level);
         tmp.xyz[0] = pka;
         return tmp.xyz;
      }
      else
         throw IndigoError("indigoGetBasicPkaValue: expected molecule, got %s", obj.debugInfo());
      return 0;
   }
   INDIGO_END(0);
}

CEXPORT int indigoIsPossibleFischerProjection (int object, const char *options)
{
   INDIGO_BEGIN
   {
      IndigoObject &obj = self.getObject(object);

      if (obj.type == IndigoObject::MOLECULE)
      {
         IndigoMolecule &m_obj = (IndigoMolecule &)obj;
         Molecule &mol = m_obj.getMolecule();
         if (mol.isPossibleFischerProjection(options))
            return 1;
         return 0;
      }
      else
         throw IndigoError("indigoIsPossibleFischerProjection: expected molecule, got %s", obj.debugInfo());
      return -1;
   }
   INDIGO_END(-1);
}