extract-calx-t4l-resects.sbatch

#!/bin/bash
#SBATCH -N 1
#SBATCH -c 8 
#SBATCH -n 8
#SBATCH -p all
#SBATCH -o extract-calx-t4l-resects-all.out

msmbindpath=~/raid/software/PopShift
calx=$msmbindpath/popshift.py
extract=$msmbindpath/extract-scores.py
ncores=8 # this'll be the number of cores given to each job

# loop over all the model parameters being varied across the runs.
k=75
lag=500
msm_lag=2000
for rep in {1..3}; do
	top=t4l-$rep
	binding=$top/binding
	models=$top/models
	for resect in 0.2 0.4 0.6 0.8 1.0; do
		for nframes in 1 3 5 10 20; do
			dock_results=$binding/resect-$resect/tica-$lag-msm-$msm_lag-k-$k-nframes-$nframes
			for runname in 12xsmina; do
				extracted_scores=$dock_results/extracted_scores/$runname
				dock_run=$dock_results/$runname
				echo starting $dock_run
				docktype=smina
				python $extract -n $ncores -t $docktype $dock_run
				for modeltype in mle; do
					model_eq=$models/bb-all-chis-pocket-resect-$resect/tica-$lag-msm-$msm_lag/$k-clusters/$modeltype/eq-probs.npy
					if ls $extracted_scores/*.h5; then
						python $calx -n $ncores --reweighted-eq \
							--out $extracted_scores/binding-calx-$modeltype \
							--reweighted-eq 1 \
							bin-samples $model_eq \
							$extracted_scores/*.h5 &
					else
						echo $(readlink -f $dock_results/$runname) : extraction failed.
					fi
				done
			done
		done
	done
	wait
done