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// Copyright 2020 Global Phasing Ltd.
#include "common.h"
#include <pybind11/stl.h>
#include <pybind11/complex.h>
#include <pybind11/numpy.h> // for vectorize
#include "gemmi/scaling.hpp"
namespace py = pybind11;
void add_scaling(py::module& m) {
m.def("adp_symmetry_constraints", &gemmi::adp_symmetry_constraints);
using Scaling = gemmi::Scaling<float>;
using FPhiData = gemmi::AsuData<std::complex<float>>;
py::class_<Scaling>(m, "Scaling")
.def(py::init<const gemmi::UnitCell&, const gemmi::SpaceGroup*>())
.def_readwrite("cell", &Scaling::cell)
.def_readwrite("k_overall", &Scaling::k_overall)
.def_property("b_overall", &Scaling::get_b_overall, &Scaling::set_b_overall)
.def_readwrite("use_solvent", &Scaling::use_solvent)
.def_readwrite("k_sol", &Scaling::k_sol)
.def_readwrite("b_sol", &Scaling::b_sol)
.def("prepare_points", &Scaling::prepare_points,
py::arg("calc"), py::arg("obs"), py::arg("mask")=static_cast<FPhiData*>(nullptr))
.def("fit_isotropic_b_approximately", &Scaling::fit_isotropic_b_approximately)
.def("fit_parameters", &Scaling::fit_parameters)
.def("get_overall_scale_factor", &Scaling::get_overall_scale_factor, py::arg("hkl"))
.def("get_overall_scale_factor", [](const Scaling& self, py::array_t<int> hkl) {
auto h = hkl.unchecked<2>();
if (h.shape(1) != 3)
throw std::domain_error("the hkl array must have size N x 3");
auto len = h.shape(0);
py::array_t<double> arr(len);
double* ptr = (double*) arr.request().ptr;
for (int i = 0; i < len; ++i)
ptr[i] = self.get_overall_scale_factor({{h(i, 0), h(i, 1), h(i, 2)}});
return arr;
})
.def("get_solvent_scale", py::vectorize(&Scaling::get_solvent_scale), py::arg("stol2"))
.def("scale_data", &Scaling::scale_data,
py::arg("asu_data"), py::arg("mask_data")=static_cast<FPhiData*>(nullptr))
.def("scale_value", &Scaling::scale_value,
py::arg("hkl"), py::arg("f_value"), py::arg("mask_value"))
;
}
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