Loading instrument_coverage.py +7 −6 Original line number Diff line number Diff line import h5py import iotbx from iotbx.reflection_file_reader import any_reflection_file import numpy as np import scipy.linalg instrument_mask = '/HFIR/CG4D/shared/instrument/data/instrument_coverage.nxs' mtz_file = '/HFIR/CG4D/shared/instrument/data/t4-mtz-files/5VNQ.0.mtz' instrument_mask = 'instrument_coverage.nxs' mtz_file = '5VNQ.0.mtz' # load instrument mapping f = h5py.File(instrument_mask, 'r') Loading @@ -13,16 +13,17 @@ Qx, Qy, Qz = [data['D{}'.format(i)][()] for i in range(3)] coverage = data['signal'][()].T f.close() # transform bin edges to centers and create dense mesh # transform bin edges to centers and create dense mesh #kb 3d volume of what? Qx, Qy, Qz = [0.5*(comp[1:]+comp[:-1]) for comp in [Qx, Qy, Qz]] # bin edges to centers Qx, Qy, Qz = np.meshgrid(Qx, Qy, Qz, indexing='ij') # mask only regions that are in laboratory coverage space # mask only regions that are in laboratory coverage space #kb detector_coverage? mask = coverage > 0 Qx, Qy, Qz = Qx[mask], Qy[mask], Qz[mask] # read reflection file hkl_file = iotbx.reflection_file_reader.any_reflection_file(mtz_file) hkl_file = any_reflection_file(mtz_file) miller = hkl_file.as_miller_arrays() cryst_symm = miller[0].crystal_symmetry() Loading Loading
instrument_coverage.py +7 −6 Original line number Diff line number Diff line import h5py import iotbx from iotbx.reflection_file_reader import any_reflection_file import numpy as np import scipy.linalg instrument_mask = '/HFIR/CG4D/shared/instrument/data/instrument_coverage.nxs' mtz_file = '/HFIR/CG4D/shared/instrument/data/t4-mtz-files/5VNQ.0.mtz' instrument_mask = 'instrument_coverage.nxs' mtz_file = '5VNQ.0.mtz' # load instrument mapping f = h5py.File(instrument_mask, 'r') Loading @@ -13,16 +13,17 @@ Qx, Qy, Qz = [data['D{}'.format(i)][()] for i in range(3)] coverage = data['signal'][()].T f.close() # transform bin edges to centers and create dense mesh # transform bin edges to centers and create dense mesh #kb 3d volume of what? Qx, Qy, Qz = [0.5*(comp[1:]+comp[:-1]) for comp in [Qx, Qy, Qz]] # bin edges to centers Qx, Qy, Qz = np.meshgrid(Qx, Qy, Qz, indexing='ij') # mask only regions that are in laboratory coverage space # mask only regions that are in laboratory coverage space #kb detector_coverage? mask = coverage > 0 Qx, Qy, Qz = Qx[mask], Qy[mask], Qz[mask] # read reflection file hkl_file = iotbx.reflection_file_reader.any_reflection_file(mtz_file) hkl_file = any_reflection_file(mtz_file) miller = hkl_file.as_miller_arrays() cryst_symm = miller[0].crystal_symmetry() Loading