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// $Id: Table.cpp 1625 2011-01-13 04:22:56Z glandrum $
//
// 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 <boost/python.hpp>
#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\
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)
;
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();
}
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