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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 <RDBoost/python.h>
#include <RDBoost/Wrap.h>
#include <DataStructs/BitVects.h>
#include <DataStructs/DiscreteValueVect.h>
#include <DataStructs/SparseIntVect.h>
#include "DataStructs.h"
#include <RDBoost/boost_numpy.h>
#include <numpy/npy_common.h>
#include <RDBoost/import_array.h>
#include <RDBoost/pyint_api.h>
namespace python = boost::python;
void wrap_SBV();
void wrap_EBV();
void wrap_BitOps();
void wrap_Utils();
void wrap_discreteValVect();
void wrap_sparseIntVect();
void wrap_FPB();
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, static_cast<char *>(PyArray_GETPTR1(destP, i)),
iItem);
Py_DECREF(iItem);
}
}
BOOST_PYTHON_MODULE(cDataStructs) {
rdkit_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";
wrap_Utils();
wrap_SBV();
wrap_EBV();
wrap_BitOps();
wrap_discreteValVect();
wrap_sparseIntVect();
wrap_FPB();
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")));
python::def("ConvertToNumpyArray",
(void (*)(const RDKit::SparseIntVect<boost::int32_t> &,
python::object))convertToNumpyArray,
(python::arg("bv"), python::arg("destArray")));
python::def("ConvertToNumpyArray",
(void (*)(const RDKit::SparseIntVect<boost::int64_t> &,
python::object))convertToNumpyArray,
(python::arg("bv"), python::arg("destArray")));
python::def("ConvertToNumpyArray",
(void (*)(const RDKit::SparseIntVect<boost::uint32_t> &,
python::object))convertToNumpyArray,
(python::arg("bv"), python::arg("destArray")));
python::def("ConvertToNumpyArray",
(void (*)(const RDKit::SparseIntVect<boost::uint64_t> &,
python::object))convertToNumpyArray,
(python::arg("bv"), python::arg("destArray")));
}
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