def xmap_from_dataset(dataset: Dataset,
resolution: Union[Resolution, None] = None) -> MCDXMap:
reflections = dataset.reflections
spacegroup = reflections.hkl_info.spacegroup
cell = reflections.hkl_info.cell
if resolution is None:
resolution = reflections.hkl_info.resolution
hkl_data = reflections.hkl_data
grid = Grid_sampling(
spacegroup,
cell,
resolution,
)
xmap = Xmap_float(
spacegroup,
cell,
grid,
)
xmap.fft_from(hkl_data)
return MCDXMap(xmap)
def xmap_from_clipper_res(
spacegroup,
cell,
resolution,
hkl_data,
):
grid = Grid_sampling(
spacegroup,
cell,
resolution,
)
# print("Xmap params: {}. {}, {}, {}, {}, {}, {}".format(spacegroup.spacegroup_number,
# resolution.limit,
# grid.nu,
# grid.nv,
# grid.nw,
# cell.dim,
# cell.angles,
# )
# )
xmap = Xmap_float(
spacegroup,
cell,
grid,
)
xmap.fft_from(hkl_data)
return MCDXMap(xmap)
def __setstate__(self, state):
rtop = RTop_orth(
Mat33_double(state["operator"][0]),
Vec3_double(state["operator"][1]),
)
grid_params = state["grid"]
grid = Grid_sampling(grid_params[0], grid_params[1], grid_params[2])
self.nxmap = NXmap_float(
grid,
rtop,
)
self.nxmap.import_numpy(
Coord_grid(0, 0, 0),
state["data"],
)
def __setstate__(self, state):
spacegroup = spacegroup_from_state(state["spacegroup"])
cell = cell_from_state(state["cell"])
# resolution = resolution_from_state(state["resolution"])
# self.xmap = Xmap(spacegroup,
# cell,
# resolution)
grid_params = state["grid"]
grid = Grid_sampling(grid_params[0], grid_params[1], grid_params[2])
self.xmap = Xmap(
spacegroup,
cell,
grid,
)
print(np.std(state["data"]))
self.xmap.import_numpy(state["data"])
def xmap_from_numpy(
spacegroup,
cell,
grid_params,
numpy_data,
):
grid = Grid_sampling(
grid_params[0],
grid_params[1],
grid_params[2],
)
xmap = Xmap(
spacegroup,
cell,
grid,
)
xmap.import_numpy(numpy_data)
return MCDXMap(xmap)
def xmap_from_clipper(
spacegroup,
cell,
resolution,
hkl_data,
):
grid = Grid_sampling(
spacegroup,
cell,
resolution,
)
xmap = Xmap(
spacegroup,
cell,
grid,
)
xmap.fft_from(hkl_data)
return MCDXMap(xmap)
def xmap_from_clipper_grid_params(
spacegroup,
cell,
grid_params,
hkl_data,
):
grid = Grid_sampling(
grid_params[0],
grid_params[1],
grid_params[2],
)
xmap = Xmap_float(
spacegroup,
cell,
grid,
)
xmap.fft_from(hkl_data)
return MCDXMap(xmap)