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// $Id$
//
// Copyright (c) 2001-2006 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 PY_ARRAY_UNIQUE_SYMBOL rddatastructs_array_API
#include <boost/python.hpp>
#include <RDBoost/Wrap.h>
#include <DataStructs/BitVects.h>
#include <DataStructs/DiscreteValueVect.h>
#include "DataStructs.h"
#include <boost/python/numeric.hpp>
#include <numpy/npy_common.h>
#include <numpy/arrayobject.h>
namespace python = boost::python;
void wrap_SBV();
void wrap_EBV();
void wrap_BitOps();
void wrap_Utils();
void wrap_discreteValVect();
void wrap_sparseIntVect();
template <typename T>
void convertToNumpyArray(const T &v,python::object destArray){
if (!PyArray_Check(destArray.ptr())) {
throw_value_error("Expecting a Numeric array object");
}
PyArrayObject *destP=(PyArrayObject *)destArray.ptr();
npy_intp ndims[1];
ndims[0]=v.size();
PyArray_Dims dims;
dims.ptr=ndims;
dims.len=1;
PyArray_Resize(destP,&dims,0,NPY_ANYORDER);
for(unsigned int i=0;i<v.size();++i){
PyObject *iItem = PyInt_FromLong(v[i]);
PyArray_SETITEM(destP,PyArray_GETPTR1(destP,i),iItem);
}
}
BOOST_PYTHON_MODULE(cDataStructs)
{
import_array();
python::scope().attr("__doc__") =
"Module containing an assortment of functionality for basic data structures.\n"
"\n"
"At the moment the data structures defined are:\n"
" Bit Vector classes (for storing signatures, fingerprints and the like:\n"
" - ExplicitBitVect: class for relatively small (10s of thousands of bits) or\n"
" dense bit vectors.\n"
" - SparseBitVect: class for large, sparse bit vectors\n"
" DiscreteValueVect: class for storing vectors of integers\n"
" SparseIntVect: class for storing sparse vectors of integers\n"
;
python::register_exception_translator<IndexErrorException>(&translate_index_error);
python::register_exception_translator<ValueErrorException>(&translate_value_error);
wrap_Utils();
wrap_SBV();
wrap_EBV();
wrap_BitOps();
wrap_discreteValVect();
wrap_sparseIntVect();
python::def("ConvertToNumpyArray", (void (*)(const ExplicitBitVect &,python::object))convertToNumpyArray,
(python::arg("bv"),python::arg("destArray")));
python::def("ConvertToNumpyArray", (void (*)(const RDKit::DiscreteValueVect &,python::object))convertToNumpyArray,
(python::arg("bv"),python::arg("destArray")));
}
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