diffpy.srreal/src/extensions/wrap_PDFBaseline.cpp at main · diffpy/diffpy.srreal · GitHub

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/*****************************************************************************

* diffpy.srreal by DANSE Diffraction group

* Simon J. L. Billinge

* File coded by: Pavol Juhas

* See AUTHORS.txt for a list of people who contributed.

* See LICENSE_DANSE.txt for license information.

******************************************************************************

* Bindings to the PDFBaseline class. The business methods can be overloaded

* from Python to create custom PDF baseline functions.

*****************************************************************************/

#include <nanobind/nanobind.h>

#include "srreal_trampoline.hpp"

#include <diffpy/srreal/PDFBaseline.hpp>

#include <diffpy/srreal/ZeroBaseline.hpp>

#include <diffpy/srreal/LinearBaseline.hpp>

#include "srreal_converters.hpp"

#include "srreal_pickling.hpp"

#include "srreal_legacy.hpp"

#include "srreal_registry.hpp"

namespace nb = nanobind;

namespace srrealmodule {

namespace nswrap_PDFBaseline {

using namespace diffpy::srreal;

// docstrings ----------------------------------------------------------------

const char* doc_PDFBaseline = "\

Base class and registry for functions that calculate PDF baseline.\n\

const char* doc_PDFBaseline___call__ = "\

Calculate PDF baseline at the specified r.\n\

\n\

r -- atom distance in Angstroms where the baseline is calculated.\n\

Float or NumPy array.\n\

\n\

Return float or NumPy array.\n\

const char* doc_ZeroBaseline = "\

Trivial baseline function that is always zero, no baseline.\n\

const char* doc_LinearBaseline = "\

PDF baseline function equal to (slope * r).\n\

// wrappers ------------------------------------------------------------------

// Helper class allows overload of the PDFBaseline methods from Python.

class PDFBaselineWrap :

public PDFBaseline,

public PythonTrampolineTag

{

public:

NB_TRAMPOLINE(PDFBaseline);

// HasClassRegistry methods

PDFBaselinePtr create() const

{

nb::gil_scoped_acquire gil;

OverrideTicket ticket(nb_trampoline, "create", true);

if (!ticket.key.is_valid())

{

throw nb::type_error(

"pure virtual method PDFBaseline.create() called"

);

}

nb::object rv = nb_trampoline.base().attr(ticket.key)();

return mconfigurator.fetch(rv);

}

PDFBaselinePtr clone() const

{

NB_OVERRIDE_PURE(clone);

}

const std::string& type() const

{

nb::gil_scoped_acquire gil;

OverrideTicket ticket(nb_trampoline, "type", true);

if (!ticket.key.is_valid())

{

throw nb::type_error(

"pure virtual method PDFBaseline.type() called"

);

}

nb::object tp = nb_trampoline.base().attr(ticket.key)();

mtype = nb::cast<std::string>(tp);

return mtype;

}

// own methods

double operator()(const double& x) const

{

NB_OVERRIDE_PURE_NAME("__call__", operator(), x);

}

protected:

// HasClassRegistry method

void setupRegisteredObject(PDFBaselinePtr p) const

{

mconfigurator.setup(p);

}

private:

mutable std::string mtype;

wrapper_registry_configurator<PDFBaseline> mconfigurator;

}; // class PDFBaselineWrap

nb::object callnparray(const PDFBaseline* obj, nb::object& x)

{

// Return a float for Python scalars and an array for array-like inputs.

if (nb::isinstance<nb::float_>(x) || nb::isinstance<nb::int_>(x))

return nb::float_((*obj)(extractdouble(x)));

NumPyDoubleInput xx = extractNumPyDoubleArray(x);

auto yy = createNumPyDoubleArrayLike(xx);

const double* src = xx.data();

const double* last = src + xx.size();

double* dst = yy.array.data();

for (; src != last; ++src, ++dst) *dst = (*obj)(*src);

return yy.object;

}

} // namespace nswrap_PDFBaseline

// Wrapper definition --------------------------------------------------------

void wrap_PDFBaseline(nb::module_& m)

{

using namespace nswrap_PDFBaseline;

using diffpy::Attributes;

nb::class_<PDFBaseline, Attributes, PDFBaselineWrap>

pdfbaseline(m, "PDFBaseline", nb::dynamic_attr(), doc_PDFBaseline);

wrap_registry_methods(pdfbaseline)

.def(nb::init<>())

.def("__call__", callnparray,

nb::arg("r_array"))

.def("__call__", &PDFBaseline::operator(),

nb::arg("r"), doc_PDFBaseline___call__)

;

SerializationPickleSuite<

PDFBaseline,

DICT_PICKLE>::bind(pdfbaseline);

nb::class_<ZeroBaseline, PDFBaseline>

zerobaseline(m, "ZeroBaseline", doc_ZeroBaseline);

zerobaseline

.def(nb::init<>());

SerializationPickleSuite<ZeroBaseline, DICT_GUARD>::bind(zerobaseline);

nb::class_<LinearBaseline, PDFBaseline>

linearbaseline(m,"LinearBaseline", doc_LinearBaseline);

linearbaseline

.def(nb::init<>());

SerializationPickleSuite<LinearBaseline, DICT_GUARD>::bind(linearbaseline);

}

} // namespace srrealmodule

// Serialization -------------------------------------------------------------

BOOST_CLASS_EXPORT_GUID(srrealmodule::LegacyComponent<diffpy::srreal::PDFBaseline>,

"srrealmodule::nswrap_PDFBaseline::PDFBaselineWrap")

// End of file

diffpy.srreal/src/extensions/wrap_PDFBaseline.cpp at main · diffpy/diffpy.srreal · GitHub

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