// $Id$
//
//  Copyright (C) 2003-2010  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.
//

#define NO_IMPORT_ARRAY
#include <RDBoost/python.h>
#include <string>

// ours
#include <GraphMol/FileParsers/MolSupplier.h>
#include <GraphMol/RDKitBase.h>
#include <RDBoost/PySequenceHolder.h>
#include <RDBoost/iterator_next.h>

#include "MolSupplier.h"

namespace python = boost::python;

namespace RDKit {
void setDataHelper(SDMolSupplier &self, const std::string &text, bool sanitize,
                   bool removeHs, bool strictParsing) {
  self.setData(text, sanitize, removeHs, strictParsing);
}
void setStreamIndices(SDMolSupplier &self, python::object arg) {
  std::vector<std::streampos> loc;
  PySequenceHolder<int> seq(arg);
  loc.reserve(seq.size());
  for (unsigned int i = 0; i < seq.size(); ++i) {
    loc.push_back(static_cast<std::streampos>(seq[i]));
  }
  self.setStreamIndices(loc);
}

std::string sdMolSupplierClassDoc =
    "A class which supplies molecules from an SD file.\n \
\n \
  Usage examples:\n \
\n \
    1) Lazy evaluation: the molecules are not constructed until we ask for them:\n \
       >>> suppl = SDMolSupplier('in.sdf')\n \
       >>> for mol in suppl:\n \
       ...    mol.GetNumAtoms()\n \
\n \
    2) Lazy evaluation 2:\n \
       >>> suppl = SDMolSupplier('in.sdf')\n \
       >>> mol1 = suppl.next()\n \
       >>> mol2 = suppl.next()\n \
       >>> suppl.reset()\n \
       >>> mol3 = suppl.next()\n \
       # mol3 and mol1 are the same: \n \
       >>> MolToSmiles(mol3)==MolToSmiles(mol1)\n \
\n \
    3) Random Access:\n \
       >>> suppl = SDMolSupplier('in.sdf')\n \
       >>> mol1 = suppl[0] \n \
       >>> mol2 = suppl[1] \n \
       NOTE: this will generate an IndexError if the supplier doesn't have that many\n \
       molecules.\n \
\n \
    4) Random Access 2:  looping over all molecules \n \
       >>> suppl = SDMolSupplier('in.sdf')\n \
       >>> nMols = len(suppl)\n \
       >>> for i in range(nMols):\n \
       ...   suppl[i].GetNumAtoms()\n \
\n \
  Properties in the SD file are used to set properties on each molecule.\n\
  The properties are accessible using the mol.GetProp(propName) method.\n\
\n";
struct sdmolsup_wrap {
  static void wrap() {
    python::class_<SDMolSupplier, boost::noncopyable>(
        "SDMolSupplier", sdMolSupplierClassDoc.c_str(), python::init<>())
        .def(python::init<std::string, bool, bool, bool>(
            (python::arg("fileName"), python::arg("sanitize") = true,
             python::arg("removeHs") = true,
             python::arg("strictParsing") = true)))
        .def("__iter__", (SDMolSupplier * (*)(SDMolSupplier *)) & MolSupplIter,
             python::return_internal_reference<1>())
        .def(NEXT_METHOD, (ROMol * (*)(SDMolSupplier *)) &
                              MolSupplNextAcceptNullLastMolecule,
             "Returns the next molecule in the file.  Raises _StopIteration_ "
             "on EOF.\n",
             python::return_value_policy<python::manage_new_object>())
        .def("__getitem__",
             (ROMol * (*)(SDMolSupplier *, int)) & MolSupplGetItem,
             python::return_value_policy<python::manage_new_object>())
        .def("reset", &SDMolSupplier::reset,
             "Resets our position in the file to the beginning.\n")
        .def("__len__", &SDMolSupplier::length)
        .def("SetData", setDataHelper, "Sets the text to be parsed",
             (python::arg("self"), python::arg("data"),
              python::arg("sanitize") = true, python::arg("removeHs") = true,
              python::arg("strictParsing") = true))
        .def("_SetStreamIndices", setStreamIndices,
             "Sets the locations of mol beginnings in the input stream. Be "
             "*very* careful with this method.",
             (python::arg("self"), python::arg("locs")))
        .def("GetItemText", &SDMolSupplier::getItemText,
             "returns the text for an item",
             (python::arg("self"), python::arg("index")))
        .def("atEnd", &SDMolSupplier::atEnd,
             "Returns whether or not we have hit EOF.\n");
  };
};
}

void wrap_sdsupplier() { RDKit::sdmolsup_wrap::wrap(); }
