420 lines
15 KiB
Python
420 lines
15 KiB
Python
#!/usr/bin/python
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# author J.Beale
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"""
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# aim
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to process a batch of data very fast by splitting it into a number of chunks and submitting
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these jobs separately to the cluster
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# usage
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python crystfel_split.py -l <path-to-list-file>
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-k <chunk-size>
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-g <path-to-geom-file>
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-c <path-to-cell-file>
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-n <name-of-job>
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-p photons or
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# crystfel parameter may need some editing in the function - write_crystfel_run
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# output
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a series of stream files from crystfel in the current working directory
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a concatenated .stream file in cwd
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a log file with .geom and evalation of indexing, cell etc
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"""
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# modules
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import argparse
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import pandas as pd
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import subprocess
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import os, errno
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import time
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from tqdm import tqdm
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import regex as re
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import numpy as np
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from loguru import logger
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def scrub_cells( line ):
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# get uc values from stream file
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# example - Cell parameters 7.71784 7.78870 3.75250 nm, 90.19135 90.77553 90.19243 deg
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pattern = r"Cell\sparameters\s(\d+\.\d+)\s(\d+\.\d+)\s(\d+\.\d+)\snm,\s(\d+\.\d+)\s(\d+\.\d+)\s(\d+\.\d+)\sdeg"
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a = re.search( pattern, line ).group(1)
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b = re.search( pattern, line ).group(2)
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c = re.search( pattern, line ).group(3)
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alpha = re.search( pattern, line ).group(4)
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beta = re.search( pattern, line ).group(5)
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gamma = re.search( pattern, line ).group(6)
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return [ a, b, c, alpha, beta, gamma ]
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def scrub_res( stream ):
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# get diffraction limit
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# example - diffraction_resolution_limit = 4.07 nm^-1 or 2.46 A
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pattern = r"diffraction_resolution_limit\s=\s\d\.\d+\snm\^-1\sor\s(\d+\.\d+)\sA"
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res = re.search( pattern, stream ).group(1)
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return res
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def scrub_obs( stream ):
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# get number of reflections
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# example - num_reflections = 308
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pattern = r"num_reflections\s=\s(\d+)"
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obs = re.search( pattern, stream ).group(1)
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return obs
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def calculate_stats( stream_pwd ):
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chunks = 0
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xtals = 0
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cells = []
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obs_list = []
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res_list = []
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print( "scrubing data" )
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# open stream file
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with open( stream_pwd ) as stream:
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for line in stream:
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# count chunks
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if line.startswith( "----- Begin chunk -----" ):
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chunks = chunks + 1
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# get cell
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if line.startswith( "Cell parameters" ):
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cell = scrub_cells( line )
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cells.append( cell )
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xtals = xtals + 1
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# get res
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if line.startswith( "diffraction_resolution_limit" ):
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res = scrub_res( line )
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res_list.append( res )
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# get obs
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if line.startswith( "num_reflections" ):
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obs = scrub_obs( line )
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obs_list.append( obs )
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if chunks % 1000 == 0:
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print( "scrubbed {0} chunks".format( chunks ), end='\r' )
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# res_df
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cols = [ "a", "b", "c", "alpha", "beta", "gamma" ]
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df = pd.DataFrame( cells, columns=cols )
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df[ "resolution" ] = res_list
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df[ "obs" ] = obs_list
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# convert all to floats
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df = df.astype(float)
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return df, xtals, chunks
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def h5_split( lst, chunk_size ):
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# read h5.lst - note - removes // from image column
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# scrub file name
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lst_name = os.path.basename( lst )
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cols = [ "h5", "image" ]
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df = pd.read_csv( lst, sep="\s//", engine="python", names=cols )
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# re-add // to image columm and drop other columns
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df[ "h5_path" ] = df.h5 + " //" + df.image.astype( str )
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df = df[ [ "h5_path" ] ]
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# split df into a lst
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list_df = [df[i:i + chunk_size] for i in range( 0, len(df), chunk_size)]
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return list_df
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def write_crystfel_run( proc_dir, name, chunk, chunk_lst_file, geom_file, cell_file, threshold ):
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"""
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crystfel run file - spot-finding and indexing parameters may need some editing
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only change from inside the quote ("")
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"""
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# stream file name
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stream_file = "{0}_{1}.stream".format( name, chunk )
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# crystfel file name
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cryst_run_file = "{0}/{1}_{2}.sh".format( proc_dir, name, chunk )
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# write file
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run_sh = open( cryst_run_file, "w" )
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run_sh.write( "#!/bin/sh\n\n" )
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run_sh.write( "module purge\n" )
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run_sh.write( "module use MX unstable\n" )
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run_sh.write( "module load crystfel/0.10.2-rhel8\n" )
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run_sh.write( "indexamajig -i {0} \\\n".format( chunk_lst_file ) )
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run_sh.write( " --output={0} \\\n".format( stream_file ) )
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run_sh.write( " --geometry={0} \\\n".format( geom_file ) )
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run_sh.write( " --pdb={0} \\\n".format( cell_file ) )
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run_sh.write( " --push-res=0.5 \\\n" )
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run_sh.write( " --indexing=xgandalf-latt-cell \\\n" )
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run_sh.write( " --peaks=peakfinder8 \\\n" )
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run_sh.write( " --integration=rings-nocen-nograd \\\n" )
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run_sh.write( " --tolerance=10.0,10.0,10.0,2,3,2 \\\n" )
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run_sh.write( " --threshold={0} \\\n".format( threshold ) )
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run_sh.write( " --min-snr=5 \\\n" )
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run_sh.write( " --int-radius=4,6,7 \\\n" )
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run_sh.write( " -j 32 \\\n" )
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run_sh.write( " --multi \\\n" )
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run_sh.write( " --check-peaks \\\n" )
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run_sh.write( " --retry \\\n" )
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run_sh.write( " --max-res=3000 \\\n" )
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run_sh.write( " --min-pix-count=2 \\\n" )
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run_sh.write( " --local-bg-radius=4 \\\n" )
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run_sh.write( " --min-res=85" )
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run_sh.close()
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# make file executable
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subprocess.call( [ "chmod", "+x", "{0}".format( cryst_run_file ) ] )
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# return crystfel file name
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return cryst_run_file, stream_file
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def make_process_dir( proc_dir ):
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# make process directory
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try:
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os.makedirs( proc_dir )
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except OSError as e:
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if e.errno != errno.EEXIST:
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logger.debug( "making directory error" )
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raise
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def submit_job( job_file, reservation ):
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# submit the job
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if reservation:
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print( "using a ra beamtime reservation = {0}".format( reservation ) )
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logger.info( "using ra reservation to process data = {0}".format( reservation ) )
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submit_cmd = [ "sbatch", "-p", "hour", "--reservation={0}".format( reservation ), "--cpus-per-task=32", "--" , job_file ]
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else:
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submit_cmd = [ "sbatch", "-p", "hour", "--cpus-per-task=32", "--" , job_file ]
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logger.info( "using slurm command = {0}".format( submit_cmd ) )
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try:
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job_output = subprocess.check_output( submit_cmd )
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logger.info( "submited job = {0}".format( job_output ) )
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except subprocess.CalledProcessError as e:
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print( "please give the correct ra reservation or remove the -v from the arguements" )
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exit()
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# scrub job id from - example Submitted batch job 742403
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pattern = r"Submitted batch job (\d+)"
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job_id = re.search( pattern, job_output.decode().strip() ).group(1)
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return int( job_id )
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def wait_for_jobs( job_ids, total_jobs ):
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with tqdm( total=total_jobs, desc="Jobs Completed", unit="job" ) as pbar:
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while job_ids:
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completed_jobs = set()
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for job_id in job_ids:
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status_cmd = [ "squeue", "-h", "-j", str( job_id ) ]
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status = subprocess.check_output(status_cmd)
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if not status:
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completed_jobs.add(job_id)
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pbar.update(1)
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job_ids.difference_update(completed_jobs)
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time.sleep(2)
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def run_splits( list_df, cwd, name, geom_file, cell_file, threshold, reservation ):
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# set chunk counter
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chunk = 0
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# submitted job set
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submitted_job_ids = set()
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# stream file list
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stream_lst = []
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for chunk_lst in list_df:
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logger.info( "chunk {0} = {1} images".format( chunk, len( chunk_lst ) ) )
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# define process directory
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proc_dir = "{0}/{1}/{1}_{2}".format( cwd, name, chunk )
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# make process directory
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make_process_dir(proc_dir)
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# move to process directory
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os.chdir( proc_dir )
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# write list to file
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chunk_lst_file = "{0}/{1}_{2}.lst".format( proc_dir, name, chunk )
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chunk_lst.to_csv( chunk_lst_file, index=False, header=False )
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# write crystfel file and append path to list
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cryst_run_file, stream_file = write_crystfel_run( proc_dir, name, chunk, chunk_lst_file, geom_file, cell_file, threshold )
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stream_lst.append( "{0}/{1}".format( proc_dir, stream_file ) )
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# submit jobs
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job_id = submit_job( cryst_run_file, reservation )
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submitted_job_ids.add( job_id )
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# increase chunk counter
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chunk = chunk +1
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# move back to top dir
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os.chdir( cwd )
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return submitted_job_ids, chunk, stream_lst
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def main( cwd, name, lst, chunk_size, geom_file, cell_file, threshold, reservation ):
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print( "reading SwissFEL lst file" )
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print( "creating {0} image chunks of lst".format( chunk_size ) )
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list_df = h5_split( lst, chunk_size )
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print( "DONE" )
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# run crystfel runs on individual splits
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print( "submitting jobs to cluster" )
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submitted_job_ids, chunk, stream_lst = run_splits( list_df, cwd, name, geom_file, cell_file, threshold, reservation )
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# monitor progress of jobs
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time.sleep( 30 )
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wait_for_jobs( submitted_job_ids, chunk )
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print( "done" )
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# make composite .stream file
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output_file = "{0}.stream".format( name )
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print( "concatenating .streams from separate runs." )
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try:
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# Open the output file in 'append' mode
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with open(output_file, "a") as output:
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for file_name in stream_lst:
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try:
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with open(file_name, "r") as input_file:
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# Read the contents of the input file and append to the output file
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output.write(input_file.read())
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except FileNotFoundError:
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logger.debug(f"File {file_name} not found. Skipping.")
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except IOError as e:
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logger.debug(f"An error occurred while appending files: {e}")
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print( "done" )
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df, xtals, chunks = calculate_stats( output_file )
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# stats
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index_rate = round( xtals/chunks*100, 2 )
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mean_res, std_res = round( df.resolution.mean(), 2 ), round( df.resolution.std(), 2 )
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median_res = df.resolution.median()
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mean_obs, std_obs = round( df.obs.mean(), 2 ), round( df.obs.std(), 2)
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mean_a, std_a = round( df.a.mean()*10, 2 ), round( df.a.std()*10, 2 )
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mean_b, std_b = round( df.b.mean()*10, 2 ), round( df.b.std()*10, 2 )
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mean_c, std_c = round( df.c.mean()*10, 2 ), round( df.c.std()*10, 2 )
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mean_alpha, std_alpha = round( df.alpha.mean(), 2 ), round( df.alpha.std(), 2 )
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mean_beta, std_beta = round(df.beta.mean(), 2 ), round( df.beta.std(), 2 )
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mean_gamma, std_gamma = round( df.gamma.mean(), 2 ), round( df.gamma.std(), 2 )
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logger.info( "images = {0}".format( chunks ) )
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logger.info( "crystals = {0}".format( xtals ) )
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logger.info( "indexing rate = {0} %".format( index_rate ) )
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logger.info( "mean resolution = {0} +/- {1} A".format( mean_res, std_res ) )
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logger.info( "median resolution = {0} A".format( median_res ) )
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logger.info( "mean observations = {0} +/- {1}".format( mean_obs, std_obs ) )
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logger.info( "mean a = {0} +/- {1} A".format( mean_a, std_a ) )
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logger.info( "mean b = {0} +/- {1} A".format( mean_b, std_b ) )
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logger.info( "mean c = {0} +/- {1} A".format( mean_c, std_c ) )
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logger.info( "mean alpha = {0} +/- {1} deg".format( mean_alpha, std_alpha ) )
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logger.info( "mean beta = {0} +/- {1} deg".format( mean_beta, std_beta ) )
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logger.info( "mean gamma = {0} +/- {1} deg".format( mean_gamma, std_gamma ) )
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print( "printing stats" )
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print( "images = {0}".format( chunks ) )
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print( "crystals = {0}".format( xtals ) )
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print( "indexing rate = {0} %".format( index_rate ) )
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print( "mean resolution = {0} +/- {1} A".format( mean_res, std_res ) )
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print( "median resolution = {0} A".format( median_res ) )
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print( "mean observations = {0} +/- {1}".format( mean_obs, std_obs ) )
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print( "mean a = {0} +/- {1} A".format( mean_a, std_a ) )
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print( "mean b = {0} +/- {1} A".format( mean_b, std_b ) )
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print( "mean c = {0} +/- {1} A".format( mean_c, std_c ) )
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print( "mean alpha = {0} +/- {1} deg".format( mean_alpha, std_alpha ) )
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print( "mean beta = {0} +/- {1} deg".format( mean_beta, std_beta ) )
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print( "mean gamma = {0} +/- {1} deg".format( mean_gamma, std_gamma ) )
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if __name__ == "__main__":
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parser = argparse.ArgumentParser()
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parser.add_argument(
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"-l",
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"--lst_file",
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help="file from SwissFEL output to be processed quickly. Requried.",
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type=os.path.abspath,
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required=True
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)
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parser.add_argument(
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"-k",
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"--chunk_size",
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help="how big should each chunk be? - the bigger the chunk, the fewer jobs, the slower it will be. Default = 500.",
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type=int,
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default=500
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)
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parser.add_argument(
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"-g",
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"--geom_file",
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help="path to geom file to be used in the refinement. Required.",
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type=os.path.abspath,
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required=True
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)
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parser.add_argument(
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"-c",
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"--cell_file",
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help="path to cell file of the crystals used in the refinement. Required.",
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type=os.path.abspath,
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required=True
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)
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parser.add_argument(
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"-n",
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"--job_name",
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help="the name of the job to be done. Default = 'split_###'",
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type=str,
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default="split"
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)
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parser.add_argument(
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"-v",
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"--reservation",
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help="reservation name for ra cluster. Usually along the lines of P11111_2024-12-10",
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type=str,
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default=None
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)
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parser.add_argument(
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"-p",
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"--photons_or_energy",
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help="determines the threshold to use for CrystFEL. Photons counts have always been used in Cristallina and are now used on Alvra from 01.11.2024. Please use 'energy' for Alvra before this.",
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type=str,
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default="photons"
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)
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parser.add_argument(
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"-d",
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"--debug",
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help="output debug to terminal.",
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type=bool,
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default=False
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)
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args = parser.parse_args()
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# set current working directory
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cwd = os.getcwd()
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# set loguru
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if not args.debug:
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logger.remove()
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logfile = "{0}.log".format( args.job_name )
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logger.add( logfile, format="{message}", level="INFO")
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# log geometry file
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geom = open( args.geom_file, "r" ).read()
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logger.info( geom )
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# set threshold based on detector
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if args.photons_or_energy == "energy":
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threshold = 3000
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elif args.photons_or_energy == "photons":
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threshold = 15
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main( cwd, args.job_name, args.lst_file, args.chunk_size, args.geom_file, args.cell_file, threshold, args.reservation )
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