mirror of
https://github.com/rdkit/rdkit.git
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85 lines
2.7 KiB
C++
85 lines
2.7 KiB
C++
// $Id$
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//
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// Copyright (c) 2001-2006 greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#define PY_ARRAY_UNIQUE_SYMBOL rddatastructs_array_API
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#include <boost/python.hpp>
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#include <RDBoost/Wrap.h>
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#include <DataStructs/BitVects.h>
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#include <DataStructs/DiscreteValueVect.h>
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#include "DataStructs.h"
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#include <boost/python/numeric.hpp>
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#include <numpy/npy_common.h>
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#include <numpy/arrayobject.h>
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#include <RDBoost/import_array.h>
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#include <RDBoost/pyint_api.h>
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namespace python = boost::python;
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void wrap_SBV();
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void wrap_EBV();
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void wrap_BitOps();
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void wrap_Utils();
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void wrap_discreteValVect();
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void wrap_sparseIntVect();
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template <typename T>
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void convertToNumpyArray(const T &v,python::object destArray){
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if (!PyArray_Check(destArray.ptr())) {
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throw_value_error("Expecting a Numeric array object");
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}
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PyArrayObject *destP=(PyArrayObject *)destArray.ptr();
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npy_intp ndims[1];
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ndims[0]=v.size();
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PyArray_Dims dims;
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dims.ptr=ndims;
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dims.len=1;
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PyArray_Resize(destP,&dims,0,NPY_ANYORDER);
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for(unsigned int i=0;i<v.size();++i){
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PyObject *iItem = PyInt_FromLong(v[i]);
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PyArray_SETITEM(destP,PyArray_GETPTR1(destP,i),iItem);
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Py_DECREF(iItem);
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}
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}
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BOOST_PYTHON_MODULE(cDataStructs)
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{
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rdkit_import_array();
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python::scope().attr("__doc__") =
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"Module containing an assortment of functionality for basic data structures.\n"
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"\n"
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"At the moment the data structures defined are:\n"
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" Bit Vector classes (for storing signatures, fingerprints and the like:\n"
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" - ExplicitBitVect: class for relatively small (10s of thousands of bits) or\n"
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" dense bit vectors.\n"
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" - SparseBitVect: class for large, sparse bit vectors\n"
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" DiscreteValueVect: class for storing vectors of integers\n"
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" SparseIntVect: class for storing sparse vectors of integers\n"
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;
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python::register_exception_translator<IndexErrorException>(&translate_index_error);
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python::register_exception_translator<ValueErrorException>(&translate_value_error);
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wrap_Utils();
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wrap_SBV();
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wrap_EBV();
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wrap_BitOps();
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wrap_discreteValVect();
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wrap_sparseIntVect();
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python::def("ConvertToNumpyArray", (void (*)(const ExplicitBitVect &,python::object))convertToNumpyArray,
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(python::arg("bv"),python::arg("destArray")));
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python::def("ConvertToNumpyArray", (void (*)(const RDKit::DiscreteValueVect &,python::object))convertToNumpyArray,
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(python::arg("bv"),python::arg("destArray")));
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}
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