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// $Id$
//
// Copyright (C) 2002-2010 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 Py_Array_API_Clustering
#include <RDBoost/Wrap.h>
#include <boost/cstdint.hpp>
namespace python = boost::python;
#include <RDBoost/import_array.h>
typedef double real;
extern "C" void distdriver_(boost::int64_t *n, boost::int64_t *len, real *dists,
boost::int64_t *toggle, boost::int64_t *ia,
boost::int64_t *ib, real *crit);
//
// Rather than deal with any nonsense like trying to get
// the distance matrix built properly on the f2c side of things
// (thus drowning in the waves of f2c hate), we'll generate
// the distance matrix on our own here and then call distdriver_
//
void clusterit(real *dataP, boost::int64_t n, boost::int64_t m,
boost::int64_t iopt, boost::int64_t *ia, boost::int64_t *ib,
real *crit) {
real *dists;
boost::int64_t len;
boost::int64_t pos = 0;
boost::int64_t i, j, k, iTab, jTab;
double tmp;
len = (n * (n - 1)) / 2;
dists = (real *)calloc(len, sizeof(real));
for (i = 1; i < n; i++) {
iTab = i * m;
for (j = 0; j < i; j++) {
jTab = j * m;
for (k = 0; k < m; k++) {
tmp = dataP[iTab + k] - dataP[jTab + k];
dists[pos] += tmp * tmp;
}
pos++;
}
}
distdriver_(&n, &len, dists, &iopt, ia, ib, crit);
free(dists);
};
static PyObject *Clustering_MurtaghCluster(python::object data, int nPts,
int sz, int option) {
PyArrayObject *dataContig;
boost::int64_t *ia, *ib;
real *crit;
PyObject *res;
PyObject *tmp;
npy_intp dims[2];
if (PyArray_Check(data.ptr())) {
dataContig = reinterpret_cast<PyArrayObject *>(
PyArray_ContiguousFromObject(data.ptr(), NPY_DOUBLE, 2, 2));
} else {
throw_value_error("PyArray_Type expected as input");
return nullptr;
}
ia = (boost::int64_t *)calloc(nPts, sizeof(boost::int64_t));
ib = (boost::int64_t *)calloc(nPts, sizeof(boost::int64_t));
crit = (real *)calloc(nPts, sizeof(real));
clusterit((real *)PyArray_DATA(dataContig), nPts, sz, option, ia, ib, crit);
dims[0] = nPts;
res = PyTuple_New(3);
// NOTE: these operations maintain pointers to the respective arrays,
// that's why it's ok that we do not free them in this function,
// Python will take care of it for us.
//
tmp = PyArray_SimpleNewFromData(1, dims, NPY_LONG, (void *)ia);
PyTuple_SetItem(res, 0, (PyObject *)tmp);
tmp = PyArray_SimpleNewFromData(1, dims, NPY_LONG, (void *)ib);
PyTuple_SetItem(res, 1, (PyObject *)tmp);
tmp = PyArray_SimpleNewFromData(1, dims, NPY_DOUBLE, (void *)crit);
PyTuple_SetItem(res, 2, (PyObject *)tmp);
return res;
};
void distclusterit(real *dists, boost::int64_t n, boost::int64_t iopt,
boost::int64_t *ia, boost::int64_t *ib, real *crit) {
boost::int64_t len;
len = (n * (n - 1)) / 2;
distdriver_(&n, &len, dists, &iopt, ia, ib, crit);
};
static PyObject *Clustering_MurtaghDistCluster(python::object data, int nPts,
int option) {
PyArrayObject *dataContig;
boost::int64_t *ia, *ib;
real *crit;
PyObject *res = PyTuple_New(3);
PyObject *tmp;
npy_intp dims[] = {1};
if (PyArray_Check(data.ptr())) {
dataContig = reinterpret_cast<PyArrayObject *>(
PyArray_ContiguousFromObject(data.ptr(), NPY_DOUBLE, 1, 1));
} else {
throw_value_error("PyArray_Type expected as input");
return nullptr;
}
ia = (boost::int64_t *)calloc(nPts, sizeof(boost::int64_t));
ib = (boost::int64_t *)calloc(nPts, sizeof(boost::int64_t));
crit = (real *)calloc(nPts, sizeof(real));
distclusterit((real *)PyArray_DATA(dataContig), nPts, option, ia, ib, crit);
dims[0] = nPts;
//
// NOTE: these operations maintain pointers to the respective arrays,
// that's why it's ok that we do not free them in this function,
// Python will take care of it for us.
//
tmp = PyArray_SimpleNewFromData(1, dims, NPY_LONG, (void *)ia);
PyTuple_SetItem(res, 0, tmp);
tmp = PyArray_SimpleNewFromData(1, dims, NPY_LONG, (void *)ib);
PyTuple_SetItem(res, 1, tmp);
tmp = PyArray_SimpleNewFromData(1, dims, NPY_DOUBLE, (void *)crit);
PyTuple_SetItem(res, 2, tmp);
return res;
};
BOOST_PYTHON_MODULE(Clustering) {
rdkit_import_array();
python::def("MurtaghCluster", Clustering_MurtaghCluster,
(python::arg("data"), python::arg("nPts"), python::arg("sz"),
python::arg("option")),
"TODO: provide docstring");
python::def("MurtaghDistCluster", Clustering_MurtaghDistCluster,
(python::arg("data"), python::arg("nPts"), python::arg("option")),
"TODO: provide docstring");
}
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