//
//  Copyright (C) 2017 Greg Landrum
//
//   @@ 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.
//
/*! \file MolBundle.h

  \brief Defines a class for managing bundles of molecules

*/

#ifndef RD_MOLBUNDLE_AUG2017
#define RD_MOLBUNDLE_AUG2017

/// Std stuff
#include <vector>

// boost stuff
#include <RDGeneral/BoostStartInclude.h>
#include <boost/smart_ptr.hpp>
#include <RDGeneral/BoostEndInclude.h>

// our stuff
#include <RDGeneral/Exceptions.h>

namespace RDKit {
class ROMol;

//! MolBundle contains (conceptually) a collection of ROMols with the same
//! topology
/*!
  This is designed to allow handling things like enhanced stereochemistry,
  but can no doubt be (ab)used in other ways.
*/
class MolBundle : public RDProps {
 public:
  MolBundle() : RDProps(){};

  //! copy constructor
  MolBundle(const MolBundle &other) : RDProps(other) { d_mols = other.d_mols; };
  // FIX: need serialization/deserialization

  virtual ~MolBundle(){};

  //! returns our molecules
  virtual const std::vector<boost::shared_ptr<ROMol> > &getMols() const {
    return d_mols;
  };

  //! adds a new molecule and returns the total number of molecules
  //!  enforces that the new molecule has the same number of atoms and bonds
  //!  as the molecules that are already there.
  virtual size_t addMol(boost::shared_ptr<ROMol> nmol) {
    PRECONDITION(nmol.get(), "bad mol pointer");
    if (d_mols.size()) {
      if (nmol->getNumAtoms() != d_mols[0]->getNumAtoms())
        throw ValueErrorException(
            "all molecules in a bundle must have the same number of atoms");
      // REVIEW: should we allow different numbers of bonds?
      if (nmol->getNumBonds() != d_mols[0]->getNumBonds())
        throw ValueErrorException(
            "all molecules in a bundle must have the same number of bonds");
    }
    d_mols.push_back(nmol);
    return (d_mols.size());
  }
  //! returns the number of molecules from the bundle
  virtual size_t size() const { return d_mols.size(); };
  //! returns a particular molecule in the bundle
  virtual const boost::shared_ptr<ROMol> getMol(size_t idx) const {
    if (idx >= d_mols.size()) throw IndexErrorException(idx);
    return d_mols[idx];
  };
  //! returns a particular molecule from the bundle
  virtual const boost::shared_ptr<ROMol> operator[](size_t idx) const {
    return getMol(idx);
  };

 private:
  std::vector<boost::shared_ptr<ROMol> > d_mols;
};

};  // end of RDKit namespace
#endif
