adding separae script for getting results for mcsm

mcsm/run_mcsm.py

@@ -17,7 +17,7 @@ from csv import reader
 homedir = os.path.expanduser('~')
 # set working dir
 os.getcwd()
-os.chdir(homedir + '/git/LSHTM_analysis/meta_data_analysis')
+os.chdir(homedir + '/git/LSHTM_analysis/mcsm')
 os.getcwd()
 #=======================================================================
 #%% command line args
@@ -74,24 +74,27 @@ print('Output filename:', out_filename
       , '\n=============================================================')
 
 #%% global variables
-HOST = "http://biosig.unimelb.edu.au"
-PREDICTION_URL = f"{HOST}/mcsm_lig/prediction"
+host = "http://biosig.unimelb.edu.au"
+prediction_url = f"{host}/mcsm_lig/prediction"
 #=======================================================================
 #%% 
 def format_data(data_file):
     """
-    Read file containing SNPs to submit for mcsm analysis and save unique entries 
+    Read file containing SNPs for mcsm analysis. This is mainly for 
+    sanity check. Assumption is that the input file will have no duplicates.
+    #FIXME: perhaps, check if duplicates and write file/pass file 
     
     Parameters
     ----------
-    @param data_file: csv file containing nsSNPs for given drug and gene.
-    csv file format
-    ===============
+    @param data_file csv file containing nsSNPs for given drug and gene.
+    csv file format:
     single column with no headers with nsSNP format as below:
     A1B
     B2C
-    @type inputtsv: string 
- 	 	
+    @type data_file: string 
+    
+    Returns
+    ---------- 	 	
  	@return unique SNPs (after removing duplicates)
     """
     data = pd.read_csv(data_file, header = None)
@@ -99,20 +102,33 @@ def format_data(data_file):
 #    print(data.head())
     return data
 
-def request_calculation(pdb_path, mutation, chain, ligand_id, affinity):
+def request_calculation(pdb_file, mutation, chain, ligand_id, affinity):
     """
     Makes a POST request for a ligand affinity prediction.
 
-    pdb_path (FIXME: variable name): valid path to pdb structure
-    mutation: single mutation of the format: {WT}<POS>{Mut}
-    chain: single-letter(caps)
-    wt affinity: in nM
-    lig_id = 3-letter code (should match pdb file)
+    Parameters
+    ----------
+    @param pdb_file: valid path to pdb structure
+    @type string
     
-    @return a response object
-    @type response object
+    @param mutation: single mutation of the format: {WT}<POS>{Mut}
+	@type string
+	
+    @param chain: single-letter(caps)
+	@type chr
+
+    @param wt affinity: in nM
+	@type number
+
+    @param lig_id: 3-letter code (should match pdb file)
+    @type string
+    
+    Returns
+    ----------     
+    @return response object
+    @type object
     """
-    with open(pdb_path, "rb") as pdb_file:
+    with open(pdb_file, "rb") as pdb_file:
         files = {"wild": pdb_file}
         body = {
             "mutation": mutation,
@@ -121,30 +137,40 @@ def request_calculation(pdb_path, mutation, chain, ligand_id, affinity):
             "affin_wt": affinity
         }
 
-        response = requests.post(PREDICTION_URL, files = files, data = body)
+        response = requests.post(prediction_url, files = files, data = body)
         response.raise_for_status()
 
     return response
    
-def find_results_url(holding_page, out_result_urls):
-    """Extract the results url from the holding page returned after
+def write_result_url(holding_page, out_result_url):
+    """
+    Extract and write results url from the holding page returned after
     requesting a calculation.
 
-    holding_page: response object returned from requesting a calculation.
-    returns: full url to the results page
+    Parameters
+    ----------
+    @param holding_page: response object containinig html content
+    @type FIXME text
+    
+    Returns
+    ---------- 
+    @return None, writes a file containing result urls (= total no. of muts)
     """
     url_match = re.search('/mcsm_lig/results_prediction/.+(?=")', holding_page.text)
-    url = HOST + url_match.group()
+    url = host + url_match.group()
 
     #===============
 	# writing file
 	#===============
 #    myfile = open('/tmp/result_urls', 'a')
-    myfile = open(out_result_urls, 'a')    
+    myfile = open(out_result_url, 'a')    
     myfile.write(url+'\n')
     myfile.close()
     print(myfile)
 #    return url
+
+
+
 #=======================================================================
 #%% call functions
 mcsm_muts = format_data(infile_snps)
@@ -166,21 +192,24 @@ my_affinity = 10
 print('Result urls will be written in:', out_filename
 	, '\nPath:', outdir)                 
 
-count=0
-fh = open(infile_snps,'r')
-file_len = os.system("wc -l %s" % infile_snps) # handy way of counting no.of entries getting processed
-for mcsm_mut in fh:
-	mcsm_mut = mcsm_mut.rstrip()
-	print('Parameters for mcsm_lig:', in_filename_pdb, mcsm_mut, my_chain, my_ligand_id, my_affinity)
-	print('Processing mcsm mut:', mcsm_mut)
-	holding_page = request_calculation(pdb_file, mcsm_mut, my_chain, my_ligand_id, my_affinity)
-	time.sleep(1)
-	results_url = find_results_url(holding_page, outfile)
-#   print(mcsm_mut, holding_page)
-	count += 1
-	print('getting result url:'
-		, results_url
-		, count, 'of', file_len)
+mut_count = 1 # HURR DURR COUNT STARTEDS AT ONE1`!1
+infile_snps_len = os.popen('wc -l < %s' % infile_snps).read() # quicker than using Python :-)
+print('Total SNPs for', gene, ':', infile_snps_len)
+
+with open(infile_snps,'r') as fh:
+	for mcsm_mut in fh:
+		mcsm_mut = mcsm_mut.rstrip()
+		print('Processing mcsm mut:', mcsm_mut)
+		print('Parameters for mcsm_lig:', in_filename_pdb, mcsm_mut, my_chain, my_ligand_id, my_affinity)
+
+		holding_page = request_calculation(pdb_file, mcsm_mut, my_chain, my_ligand_id, my_affinity)
+		time.sleep(1)
+		print('Processing mutation: %s of %s' % (mut_count, infile_snps_len))
+		mut_count += 1
+		result_url = write_result_url(holding_page, outfile)
+
+
+