def xmap_from_path(
path,
structure_factors,
) -> MCDXMap:
mtz_file = clipper_python.CCP4MTZfile()
mtz_file.open_read(str(path))
hkl_info = clipper_python.HKL_info()
mtz_file.import_hkl_info(hkl_info)
# hkl_data = clipper_python.HKL_data_F_phi(hkl_info)
hkl_data = clipper_python.data32.HKL_data_F_phi_float(hkl_info)
# mtz_file.import_hkl_data(hkl_data,
# "*/*/[{}]".format(structure_factors),
# )
mtz_file.import_hkl_data(hkl_data, "*/*/[2FOFCWT,PH2FOFCWT]")
mtz_file.close_read()
spacegroup = hkl_info.spacegroup
cell = hkl_info.cell
resolution = hkl_info.resolution
hkl_data = hkl_data
return MCDXMap.xmap_from_clipper_res(spacegroup, cell, resolution,
hkl_data)
def load_mtz(mtz_path):
mtz = clipper.CCP4MTZfile()
mtz.open_read(mtz_path)
hkl_info = clipper.HKL_info()
hkl_data = clipper.data32.HKL_data_F_phi_float(hkl_info)
mtz.import_hkl_info(hkl_info)
mtz.import_hkl_data(hkl_data, "*/*/[FWT,PHWT]")
mtz.close_read()
return hkl_info, hkl_data
def __init__(self,
path: Path,
) -> None:
super(MTZFile, self).__init__(path)
self.mtz = clipper_python.CCP4MTZfile()
def res_from_mtz_file(path: Path) -> clipper_python.CCP4MTZfile:
mtz_file = clipper_python.CCP4MTZfile()
mtz_file.open_read(str(path))
res = mtz_file.resolution
mtz_file.close_read()
return res