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)