diff --git a/dynamut/run_submit.py b/dynamut/run_submit.py index 45a7391..53585a2 100644 --- a/dynamut/run_submit.py +++ b/dynamut/run_submit.py @@ -26,7 +26,7 @@ outdir = datadir + '/' + drug + '/output' my_chain = 'A' my_email = 'tanushree.tunstall@lshtm.ac.uk' -my_pdb_file = homedir + '/git/Data/streptomycin/input/gid_complex.pdb' +my_pdb_file = indir + '/gid_complex.pdb' # batch 1: 00.txt #my_mutation_list =outdir + '/snp_batches/50/snp_batch_00.txt' diff --git a/mcsm_na/examples.py b/mcsm_na/examples.py index c8dabe5..fb98dd1 100644 --- a/mcsm_na/examples.py +++ b/mcsm_na/examples.py @@ -20,10 +20,10 @@ my_prediction_url = f"{my_host}/mcsm_na/run_prediction_list" print(my_prediction_url) my_outdir = homedir + '/git/LSHTM_analysis/mcsm_na' - +my_nuc_type = 'RNA' my_pdb_file = homedir + '/git/Data/streptomycin/input/gid_complex.pdb' my_mutation_list = homedir + '/git/LSHTM_analysis/mcsm_na/test_snps_b1.csv' -my_suffix = 'gid_test_b1' +my_suffix = 'TEST' #---------------------------------------------- # example 1: 2 snps in a file @@ -31,7 +31,7 @@ my_suffix = 'gid_test_b1' submit_mcsm_na(host_url = my_host , pdb_file = my_pdb_file , mutation_list = my_mutation_list -, nuc_type = 'RNA' +, nuc_type = my_nuc_type , prediction_url = my_prediction_url , output_dir = my_outdir , outfile_suffix = my_suffix) @@ -53,4 +53,4 @@ my_suffix = 'single' get_results(url_file = my_url_file_single , host_url = my_host , output_dir = my_outdir - , outfile_suffix = my_suffix) \ No newline at end of file + , outfile_suffix = my_suffix) diff --git a/mcsm_na/mcsm_na_temp/mcsm_na_result_url_gid_test_b1.txt b/mcsm_na/mcsm_na_temp/mcsm_na_result_url_gid_test_b1.txt deleted file mode 100644 index 4ce4b6b..0000000 --- a/mcsm_na/mcsm_na_temp/mcsm_na_result_url_gid_test_b1.txt +++ /dev/null @@ -1 +0,0 @@ -http://biosig.unimelb.edu.au/mcsm_na/results_prediction/1613147445.16 \ No newline at end of file diff --git a/mcsm_na/run_submit.py b/mcsm_na/run_submit.py index b69e8bf..ebc90bd 100755 --- a/mcsm_na/run_submit.py +++ b/mcsm_na/run_submit.py @@ -5,36 +5,41 @@ Created on Fri Feb 12 12:15:26 2021 @author: tanu """ +#%% load packages import os homedir = os.path.expanduser('~') -os.chdir (homedir + '/git/LSHTM_analysis/mcsm_na') -from submit import * - -#%%##################################################################### -#EXAMPLE RUN for different stages -#===================== -# STAGE: submit.py -#===================== +os.chdir (homedir + '/git/LSHTM_analysis/dynamut') +from submit_mcsm_na import * +######################################################################## +# variables my_host = 'http://biosig.unimelb.edu.au' -my_prediction_url = f"{host}/mcsm_na/run_prediction" +my_prediction_url = f"{my_host}/mcsm_na/run_prediction_list" print(my_prediction_url) -my_outdir = homedir + '/git/LSHTM_analysis/mcsm_na' +# TODO: add cmd line args +#gene = 'gid' +drug = 'streptomycin' +datadir = homedir + '/git/Data' +indir = datadir + '/' + drug + '/input' +outdir = datadir + '/' + drug + '/output' -my_pdb_file = homedir + '/git/Data/streptomycin/input/gid_complex.pdb' -my_mutation_list = homedir + '/git/LSHTM_analysis/mcsm_na/input_snp_test_b1.csv' -my_suffix = 'gid_test1' +my_nuc_type = 'RNA' +my_pdb_file = indir + '/gid_complex.pdb' -#---------------------------------------------- -# example 1: 2 snps in a file -#---------------------------------------------- +# batch 1: 00.txt +my_mutation_list = outdir + '/snp_batches/20/snp_batch_00.txt' +my_suffix = 'gid_b1' +#RAN: 11 Feb, ~17:37 + +#========================== +# CALL: submit_mcsm_na() +# Data: gid+streptomycin +#========================== submit_mcsm_na(host_url = my_host -, pdb_file = my_pdb_file -, mutation_list = my_mutation_list -, chain = my_chain -, email_address = my_email -, prediction_url = my_prediction_url -, output_dir = my_outdir -, outfile_suffix = my_suffix) -#%%################################################################### - + , pdb_file = my_pdb_file + , mutation_list = my_mutation_list + , nuc_type = my_nuc_type + , prediction_url = my_prediction_url + , output_dir = outdir + , outfile_suffix = my_suffix) +#%%##################################################################### \ No newline at end of file diff --git a/mcsm_na/split_format_csv.sh b/mcsm_na/split_format_csv.sh new file mode 100755 index 0000000..d92d54d --- /dev/null +++ b/mcsm_na/split_format_csv.sh @@ -0,0 +1,19 @@ +#!/bin/bash + +# FIXME: This is written for expediency to kickstart running dynamut and mcsm-NA + +# Usage: ~/git/LSHTM_analysis/dynamut/split_csv.sh +# copy your snp file to split into the mcsm_na dir + +INFILE=$1 +OUTDIR=$2 +CHUNK=$3 + +mkdir -p ${OUTDIR}/${CHUNK} +cd ${OUTDIR}/${CHUNK} + +split ../../${INFILE} -l ${CHUNK} -d snp_batch_ +for i in *; do mv $i $i.txt; done +sed -i 's/^/A /g' *.txt + +