TetragonalManager = None
Crystal = None
sqr = None
Fhkl_guess = wavelens = None
if has_mpi:
glob = comm.bcast(glob)
diff_rot = comm.bcast(diff_rot)
compare_with_ground_truth = comm.bcast(compare_with_ground_truth, root=0)
args = comm.bcast(args, root=0)
RefineAllMultiPanel = comm.bcast(RefineAllMultiPanel, root=0)
Fhkl_guess = comm.bcast(Fhkl_guess, root=0)
#if args.startwithtruth and args.sad:
if args.sad:
from cxid9114.sf.struct_fact_special import load_4bs7_sf
Fhkl_guess = load_4bs7_sf()
wavelens = comm.bcast(wavelens, root=0)
Crystal = comm.bcast(Crystal, root=0)
sqr = comm.bcast(sqr, root=0)
CSPAD = comm.bcast(CSPAD, root=0)
nanoBragg_beam = comm.bcast(nanoBragg_beam, root=0)
nanoBragg_crystal = comm.bcast(nanoBragg_crystal, root=0)
SimData = comm.bcast(SimData, root=0)
#beam_from_dict = comm.bcast(beam_from_dict, root=0)
#det_from_dict = comm.bcast(det_from_dict, root=0)
h5py_File = comm.bcast(h5py_File, root=0)
Integrator = comm.bcast(Integrator, root=0)
array = comm.bcast(array, root=0)
sqrt = comm.bcast(sqrt, root=0)
percentile = comm.bcast(percentile, root=0)
np_zeros = comm.bcast(np_zeros, root=0)
# get the original indexing directory name
indexdirname = args.indexdirname
if args.indexdirname is None:
indexdirname = os.path.dirname(args.filteredexpt)
if not os.path.exists(args.o) and rank == 0:
os.makedirs(args.o)
MPI.COMM_WORLD.Barrier()
# load the bs7 default array
bs7_mil_ar = struct_fact_special.sfgen(
WAVELEN_HIGH,
"../sim/4bs7.pdb",
yb_scatter_name="../sf/scanned_fp_fdp.tsv")
datasf_mil_ar = struct_fact_special.load_4bs7_sf()
all_paths = []
all_Amats = []
odir = args.o
if args.bgname is not None:
background = h5py.File(args.bgname, "r")['bigsim_d9114'][()]
writer = h5py.File(os.path.join(odir, "process_rank%d.h5" % rank), "w")
n_processed = 0
for i_shot in range(Nexper):
if i_shot % size != rank:
continue
# bs7_100kspec.h5: 79955100000.0
from cxid9114.parameters import ENERGY_CONV, ENERGY_LOW, WAVELEN_LOW, ENERGY_HIGH, WAVELEN_HIGH
if args.sad:
print("Rank %d: Loading 4bs7 structure factors!" % rank)
if args.p9:
data_sf = struct_fact_special.load_p9()
elif args.bs7 or args.bs7real:
data_sf = struct_fact_special.sfgen(
WAVELEN_HIGH,
"./4bs7.pdb",
yb_scatter_name="../sf/scanned_fp_fdp.tsv")
data_sf = data_sf.as_amplitude_array()
else:
data_sf = struct_fact_special.load_4bs7_sf()
data_sf = [data_sf]
if args.sad:
if args.p9:
data_energies = np.array([12660.5])
BEAM.set_wavelength(0.9793)
elif args.bs7:
data_energies = np.array([ENERGY_HIGH])
BEAM.set_wavelength(WAVELEN_HIGH)
else:
data_energies = np.array([ENERGY_LOW])
BEAM.set_wavelength(WAVELEN_LOW)
if args.mad:
data_sf_dict, _ = struct_fact_special.load_sfall(