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This commit is contained in:
assman_g
2024-06-20 16:48:20 +02:00
parent 87082d7de7
commit a2f05b768d
2 changed files with 84 additions and 86 deletions
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src/clara.py
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@@ -84,19 +84,20 @@ class CollectedH5:
def mk_cd_output_dir_bl(self):
"""
mk putput dir with pathlib and change into this dir.
Output dir to /sf/cristallina/data.. will be written as gac-account
Output dir to /sf/cristallina/data/.. will be written as gac-account
pa = "/sf/cristallina/data/"
:return: None
"""
# Assemble output dir path
now = datetime.datetime.now().strftime("%Y%m%d_%H%M%S")
pgroup = str(self.message["user_data"]["paccount"])
merge_id = str(self.message["user_data"]["mergeID"])
pgroup = str(self.message["experiment_group"])
res = "res"
data_path = "data"
#data_path = "data"
file_name = Path(str(self.message["filename"][:-3]) + "_" + str(now))
out_path = pa / pgroup / res / merge_id/ data_path /file_name
out_path = pa / pgroup / res / file_name
logger.info(f"processing folder will be created at : {out_path}")
try:
out_path.mkdir(parents=True, exist_ok=True)
@@ -250,28 +251,35 @@ class CollectedH5:
processing folder with the corresponding mergeID for processing
:return: -
"""
merge_id = str(self.message["user_data"]["mergeID"])
f = open(merge_id + ".cell", "w")
# start writing the cell file
f.write("CrystFEL unit cell file version 1.0\n\n")
# get lattice params and write to file
space_group = self.convert_spg_num(self.message["user_data"]["spaceGroupNumber"])
lat_type, unique_a, cent = self.get_spaceg_params(space_group)
f.write("lattice_type = " + lat_type[2:].lower() + "\n")
f.write("centering = " + cent + "\n")
if unique_a != "*":
f.write("unique_axis = " + unique_a + "\n\n")
else:
f.write("\n\n")
# print unit cell constants
f.write("a = " + str(self.message["user_data"]["unitCell"]["a"]) + " A\n")
f.write("b = " + str(self.message["user_data"]["unitCell"]["b"]) + " A\n")
f.write("c = " + str(self.message["user_data"]["unitCell"]["c"]) + " A\n")
f.write("al = " + str(self.message["user_data"]["unitCell"]["alpha"]) + " deg\n")
f.write("be = " + str(self.message["user_data"]["unitCell"]["beta"]) + " deg\n")
f.write("ga = " + str(self.message["user_data"]["unitCell"]["gamma"]) + " deg\n")
f.close()
#check if cell parameters were sent with the message or not
if "space_group_number" in self.message:
name = str(self.message["run_number"])
f = open(name + ".cell", "w")
# start writing the cell file
f.write("CrystFEL unit cell file version 1.0\n\n")
# get lattice params and write to file
space_group = self.convert_spg_num(self.message["space_group_number"])
lat_type, unique_a, cent = self.get_spaceg_params(space_group)
f.write("lattice_type = " + lat_type[2:].lower() + "\n")
f.write("centering = " + cent + "\n")
if unique_a != "*":
f.write("unique_axis = " + unique_a + "\n\n")
else:
f.write("\n\n")
# print unit cell constants
f.write("a = " + str(self.message["unit_cell"]["a"]) + " A\n")
f.write("b = " + str(self.message["unit_cell"]["b"]) + " A\n")
f.write("c = " + str(self.message["unit_cell"]["c"]) + " A\n")
f.write("al = " + str(self.message["unit_cell"]["alpha"]) + " deg\n")
f.write("be = " + str(self.message["unit_cell"]["beta"]) + " deg\n")
f.write("ga = " + str(self.message["unit_cell"]["gamma"]) + " deg\n")
f.close()
else:
logger.info("no space group sent, no cell file written")
return None
return None
def create_geom_from_master(self):
@@ -282,20 +290,20 @@ class CollectedH5:
:return: none
"""
merge_id = str(self.message["user_data"]["mergeID"])
f2 = open(merge_id + "_jf.geom", "w")
name = str(self.message["run_number"])
f2 = open(name + "_jf.geom", "w")
f2.write("; PSI JF8M \n")
f2.write("\n")
f2.write("\n")
f2.write("; Camera length (in m) and photon energy (eV) \n")
f2.write("clen = " + str(self.message["user_data"]["detectorDistance_mm"] * 0.001) + "\n")
f2.write("photon_energy = " + str(self.message["user_data"]["enery_kev"] * 1000) + "\n")
f2.write("flag_lessthan = " + str(self.message["user_data"]["underload"]) + "\n")
f2.write("clen = " + str(self.message["detector_distance_m"]) + "\n")
f2.write("photon_energy = " + str(self.message["photon_energy_eV"]) + "\n")
f2.write("flag_lessthan = " + str(self.message["underload"]) + "\n")
f2.write("\n")
#f2.write("adu_per_eV = 0.00008065\n")
f2.write("adu_per_eV = 0.00008285\n")
# f2.write("adu_per_photon = 1\n")
f2.write("res = 13333.3 ; " + str(self.message["user_data"]["pixelSize_um"]) + " micron pixel size\n")
f2.write("res = 13333.3 ; " + str(self.message["pixel_size_m"] *1000000) + " micron pixel size\n")
f2.write("\n")
f2.write("rigid_group_0 = 0 \n")
f2.write("rigid_group_collection_0 = 0 \n")
@@ -309,27 +317,25 @@ class CollectedH5:
f2.write("\n")
# Assembling path for master file
pgroup = str(self.message["user_data"]["paccount"])
pgroup = str(self.message["experiment_group"])
raw = "raw"
data_path = "data"
merge_id = str(self.message["user_data"]["mergeID"])
master_file = str(self.message["filename"][:-11]) + str("master.h5")
master_file_path = pa / pgroup / raw / merge_id / data_path / master_file
master_file_path = pa / pgroup / raw / master_file
f2.write("mask_file ="+ str(master_file_path) +"\n")
f2.write("mask = /entry/instrument/detector/pixel_mask \n")
f2.write("mask_good = 0x0 \n")
f2.write("mask_bad = 0xFFFFFFFF\n")
f2.write(";mask_file ="+ str(master_file_path) +"\n")
f2.write(";mask = /entry/instrument/detector/pixel_mask \n")
f2.write(";mask_good = 0x0 \n")
f2.write(";mask_bad = 0xFFFFFFFF\n")
f2.write("\n")
f2.write("; corner_{x,y} set the position of the corner of the detector (in pixels) \n")
f2.write("; relative to the beam \n")
f2.write("\n")
f2.write("0/min_fs = 0 \n")
f2.write("0/min_ss = 0 \n")
f2.write("0/max_fs =" + str(self.message["user_data"]["detectorWidth_pxl"] - 1) + "\n")
f2.write("0/max_ss =" + str(self.message["user_data"]["detectorHeight_pxl"] - 1) + "\n")
f2.write("0/corner_x = -" + str(self.message["user_data"]["beamCenterX_pxl"]) + "\n")
f2.write("0/corner_y = -" + str(self.message["user_data"]["beamCenterY_pxl"]) + "\n")
f2.write("0/max_fs =" + str(self.message["detector_height_pxl"] ) + "\n")
f2.write("0/max_ss =" + str(self.message["detector_width_pxl"] ) + "\n")
f2.write("0/corner_x = -" + str(self.message["beam_x_pxl"]) + "\n")
f2.write("0/corner_y = -" + str(self.message["beam_y_pxl"]) + "\n")
f2.write("0/fs = x \n")
f2.write("0/ss = y \n")
f2.write("\n")
@@ -350,20 +356,21 @@ class CollectedH5:
:return:None
"""
#Assemble path for raw data
pgroup = str(self.message["user_data"]["paccount"])
pgroup = str(self.message["experiment_group"])
raw = "raw"
data_path = "data"
merge_id = str(self.message["user_data"]["mergeID"])
filen = str(self.message["filename"])
file_path = pa / pgroup / raw / merge_id / data_path / filen
file_path = pa / pgroup / raw / filen
# write to cell file in output folder
f = open(merge_id + ".list", "w")
name = str(self.message["run_number"])
f = open(name + ".list", "w")
f.write(str(file_path))
f.close()
#Insert new key into message for triggered/non tirggered
self.message["trigger"] = "on"
return None
def create_slurm_script(self):
@@ -381,12 +388,15 @@ class CollectedH5:
"""
# get dat file name without any preceding paths..
#last_pos = str(self.message["dataFileName"]).rfind("/")
data_file_name = str(self.message["filename"][: -3])
#data_file_name = str(self.message["filename"][: -3])
data_file_name = str(self.message["run_number"])
# write file
f = open("run_SLURM", "w")
f.write("#!/bin/bash \n")
f.write("#SBATCH --job-name=index \n")
f.write("#SBATCH --partition=prod-aramis \n")
#f.write("#SBATCH --nodelist=sf-cn-21 \n")
# uncomment if on RA
# f.write("#SBATCH --partition=hour \n")
f.write("#SBATCH --cpus-per-task=32 \n")
@@ -397,7 +407,7 @@ class CollectedH5:
f.write("# Load modules \n")
f.write("module purge \n")
f.write("module use MX unstable \n")
f.write("module load crystfel/0.10.2 \n")
f.write("module load crystfel/0.10.2-rhel8 \n")
# f.write(
# "module load crystfel/0.10.1-2 xgandalf/2018.01 HDF5_bitshuffle/2018.05 HDF5_LZ4/2018.05 gcc/4.8.5 hdf5_serial/1.10.3 \n"
# )
@@ -406,18 +416,19 @@ class CollectedH5:
f.write(
" indexamajig --peaks=peakfinder8 --indexing=xgandalf --xgandalf-fast-execution --threshold="
+ str(int(self.message["user_data"]["crystfelTreshold"]))
+ " --int-radius=2,3,5 -p "
+ str(self.message["user_data"]["mergeID"])
#+ " --int-radius=2,3,5 "
+ " -p "
+ str(self.message["run_number"])
+ ".cell --min-snr="
+ str(self.message["user_data"]["crystfelMinSNR"])
+ " --min-peaks=6 --min-pix-count="
+ str(self.message["user_data"]["crystfelMinPixCount"])
+ " -i "
+ str(self.message["user_data"]["mergeID"])
+ str(self.message["run_number"])
+ ".list -o "
+ data_file_name
+ ".stream -g "
+ str(self.message["user_data"]["mergeID"])
+ str(self.message["run_number"])
+ "_jf.geom "
+ " -j `nproc` --min-res=75 "
)
@@ -542,13 +553,28 @@ if __name__ == "__main__":
elif sys.argv[1] == "z":
pa = Path("/sf/cristallina/data/")
# potential message recieving:
logger.info("SUBscribing to ZeroMQ PUBlisher")
logger.info("SUBscribing to ZeroMQ PUBlisher.. connecting ...")
context = zmq.Context()
subscriber = context.socket(zmq.SUB)
subscriber.connect("tcp://sf-broker-01.psi.ch:5555")
subscriber.setsockopt_string(zmq.SUBSCRIBE, "")
#--------------------------------------------------
#UNcomment if handshake between publisher and subscriber is not neccesary
ready_socket = context.socket(zmq.REQ)
ready_socket.connect("tcp://sf-broker-01.psi.ch:5556")
# Notify publisher that subscriber is ready
ready_socket.send(b"READY")
start_message= ready_socket.recv()
print(f"Received start message: {start_message}")
#----------------------------------------------------------------------
time.sleep(3)
logger.info("connected to ZeroMQ PUBlisher")
TERMINATE_SERVER = False
signal.signal(signal.SIGINT, sigint_handler)
@@ -573,7 +599,7 @@ if __name__ == "__main__":
logger.info("list file created")
mess_inp.create_slurm_script()
logger.info("slurm submission script created")
#mess_inp.submit_job_to_slurm()
mess_inp.submit_job_to_slurm()
mess_inp.create_msg_file()
logger.info("message dumped in processing folder")
#code BLOCK what is happening to message