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// Copyright 2018 Global Phasing Ltd.
#include "gemmi/ccp4.hpp"
#include "gemmi/util.hpp" // for cat
#include "common.h"
#include <nanobind/stl/string.h>
#include <nanobind/stl/array.h> // for Ccp4Base::axis_positions
using namespace gemmi;
namespace {
template<typename T>
auto add_ccp4_common(nb::module_& m, const char* name) {
using Map = Ccp4<T>;
return nb::class_<Map, Ccp4Base>(m, name)
.def(nb::init<>())
.def_rw("grid", &Map::grid)
.def("setup", &Map::setup,
nb::arg("default_value"), nb::arg("mode")=MapSetup::Full)
.def("update_ccp4_header", &Map::update_ccp4_header,
nb::arg("mode")=-1, nb::arg("update_stats")=true)
.def("full_cell", &Map::full_cell)
.def("write_ccp4_map", &Map::write_ccp4_map, nb::arg("filename"))
.def("set_extent", &Map::set_extent)
.def("__repr__", [=](const Map& self) {
const SpaceGroup* sg = self.grid.spacegroup;
return cat("<gemmi.", name, " with grid ",
self.grid.nu, 'x', self.grid.nv, 'x', self.grid.nw,
" in SG #", sg ? std::to_string(sg->ccp4) : "?", '>');
});
}
} // anonymous namespace
void add_ccp4(nb::module_& m) {
nb::enum_<MapSetup>(m, "MapSetup")
.value("Full", MapSetup::Full)
.value("NoSymmetry", MapSetup::NoSymmetry)
.value("ReorderOnly", MapSetup::ReorderOnly);
nb::class_<Ccp4Base>(m, "Ccp4Base")
.def_prop_ro("ccp4_header", [](Ccp4Base& self) {
return nb::bytes(self.ccp4_header.data(), 4 * self.ccp4_header.size());
})
.def("header_i32", &Ccp4Base::header_i32)
.def("header_float", &Ccp4Base::header_float)
.def("header_str", &Ccp4Base::header_str, nb::arg("w"), nb::arg("len")=80)
.def("set_header_i32", &Ccp4Base::set_header_i32)
.def("set_header_float", &Ccp4Base::set_header_float)
.def("set_header_str", &Ccp4Base::set_header_str)
.def("axis_positions", &Ccp4Base::axis_positions)
.def("get_extent", &Ccp4Base::get_extent)
.def("has_skew_transformation", &Ccp4Base::has_skew_transformation)
.def("get_skew_transformation", &Ccp4Base::get_skew_transformation)
;
add_ccp4_common<float>(m, "Ccp4Map");
add_ccp4_common<int8_t>(m, "Ccp4Mask");
m.def("read_ccp4_map", &read_ccp4_map,
nb::arg("path"), nb::arg("setup")=false, nb::rv_policy::move,
"Reads a CCP4 file, mode 2 (floating-point data).");
m.def("read_ccp4_mask", &read_ccp4_mask,
nb::arg("path"), nb::arg("setup")=false, nb::rv_policy::move,
"Reads a CCP4 file, mode 0 (int8_t data, usually 0/1 masks).");
m.def("read_ccp4_header", &read_ccp4_header,
nb::arg("path"), nb::rv_policy::move);
}
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