// $Id$
//
//  Copyright (C) 2003-2006 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>

#include <GraphMol/RDKitBase.h>
#include <RDGeneral/types.h>

namespace python = boost::python;
namespace RDKit {

PeriodicTable *GetTable() { return PeriodicTable::getTable(); }

std::string periodicTableClassDoc =
    "A class which stores information from the Periodic Table.\n\
\n\
  It is not possible to create a PeriodicTable object directly from Python,\n\
  use GetPeriodicTable() to get the global table.\n\
\n\
  The PeriodicTable object can be queried for a variety of properties:\n\
\n\
    - GetAtomicWeight\n\
\n\
    - GetAtomicNumber\n\
\n\
    - GetElementSymbol\n\
\n\
    - GetRvdw (van der Waals radius)\n\
\n\
    - GetRCovalent (covalent radius)\n\
\n\
    - GetDefaultValence\n\
\n\
    - GetValenceList\n\
\n\
    - GetNOuterElecs (number of valence electrons)\n\
\n\
    - GetMostCommonIsotope\n\
\n\
    - GetMostCommonIsotopeMass\n\
\n\
    - GetRb0\n\
\n\
    - GetAbundanceForIsotope\n\
\n\
    - GetMassForIsotope\n\
\n\
  When it makes sense, these can be queried using either an atomic number (integer)\n\
  or an atomic symbol (string)\n\
\n";

struct table_wrapper {
  static void wrap() {
    python::class_<PeriodicTable>(
        "PeriodicTable", periodicTableClassDoc.c_str(), python::no_init)
        .def("GetAtomicWeight", (double (PeriodicTable::*)(UINT) const) &
                                    PeriodicTable::getAtomicWeight)
        .def("GetAtomicWeight",
             (double (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getAtomicWeight)
        .def("GetAtomicNumber",
             (int (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getAtomicNumber)
        .def("GetElementSymbol", (std::string (PeriodicTable::*)(UINT) const) &
                                     PeriodicTable::getElementSymbol)
        .def("GetRvdw",
             (double (PeriodicTable::*)(UINT) const) & PeriodicTable::getRvdw)
        .def("GetRvdw", (double (PeriodicTable::*)(const std::string &) const) &
                            PeriodicTable::getRvdw)
        .def("GetRcovalent", (double (PeriodicTable::*)(UINT) const) &
                                 PeriodicTable::getRcovalent)
        .def("GetRcovalent",
             (double (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getRcovalent)
        .def("GetDefaultValence", (int (PeriodicTable::*)(UINT) const) &
                                      PeriodicTable::getDefaultValence)
        .def("GetDefaultValence",
             (int (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getDefaultValence)
        .def("GetValenceList",
             (const INT_VECT &(PeriodicTable::*)(UINT) const) &
                 PeriodicTable::getValenceList,
             python::return_value_policy<python::copy_const_reference>())
        .def("GetValenceList",
             (const INT_VECT &(PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getValenceList,
             python::return_value_policy<python::copy_const_reference>())
        .def("GetNOuterElecs", (int (PeriodicTable::*)(UINT) const) &
                                   PeriodicTable::getNouterElecs)
        .def("GetNOuterElecs",
             (int (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getNouterElecs)
        .def("GetMostCommonIsotope", (int (PeriodicTable::*)(UINT) const) &
                                 PeriodicTable::getMostCommonIsotope)
        .def("GetMostCommonIsotope",
             (int (PeriodicTable::*)(const std::string &) const) &
                PeriodicTable::getMostCommonIsotope)
        .def("GetMostCommonIsotopeMass", (double (PeriodicTable::*)(UINT) const) &
                                 PeriodicTable::getMostCommonIsotopeMass)
        .def("GetMostCommonIsotopeMass",
             (double (PeriodicTable::*)(const std::string &) const) &
                PeriodicTable::getMostCommonIsotopeMass)
        .def("GetRb0", (double (PeriodicTable::*)(UINT) const) &
                                 PeriodicTable::getRb0)
        .def("GetRb0",
             (double (PeriodicTable::*)(const std::string &) const) &
                 PeriodicTable::getRb0)
        .def("GetAbundanceForIsotope", (double (PeriodicTable::*)(UINT, UINT) const) &
                                 PeriodicTable::getAbundanceForIsotope)
        .def("GetAbundanceForIsotope",
             (double (PeriodicTable::*)(const std::string &, UINT) const) &
                 PeriodicTable::getAbundanceForIsotope)
        .def("GetMassForIsotope", (double (PeriodicTable::*)(UINT, UINT) const) &
                                 PeriodicTable::getMassForIsotope)
        .def("GetMassForIsotope",
             (double (PeriodicTable::*)(const std::string &, UINT) const) &
                 PeriodicTable::getMassForIsotope);

    python::def(
        "GetPeriodicTable", GetTable,
        "Returns the application's PeriodicTable instance.\n\n",
        python::return_value_policy<python::reference_existing_object>());
  };
};
}  // end of namespace
void wrap_table() { RDKit::table_wrapper::wrap(); }

