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authorNavan Chauhan <navanchauhan@gmail.com>2020-07-03 22:14:58 +0530
committerNavan Chauhan <navanchauhan@gmail.com>2020-07-03 22:14:58 +0530
commit0eef6db50fa093e491061779c7cb9f41660187d1 (patch)
tree63a2fece86c864393ec8956238fb80c4be043766
parenta92edcdda73c39a9991bae42b85d4483fb29f074 (diff)
parent89df4183429239f57d6770da23e3025ae22d5f79 (diff)
Merge branch 'master' of https://github.com/navanchauhan/Curie-Web
-rw-r--r--app/run_local.py82
1 files changed, 82 insertions, 0 deletions
diff --git a/app/run_local.py b/app/run_local.py
new file mode 100644
index 0000000..094d024
--- /dev/null
+++ b/app/run_local.py
@@ -0,0 +1,82 @@
+import mysql.connector as con
+
+mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
+mycursor = mycon.cursor()
+
+sql_select_Query = "select * from curie where done=0 LIMIT 1"
+mycursor.execute(sql_select_Query)
+
+records = mycursor.fetchall()
+
+def email(zi):
+ import smtplib
+ from email.mime.multipart import MIMEMultipart
+ from email.mime.text import MIMEText
+ from email.mime.base import MIMEBase
+ from email import encoders
+
+ fromaddr = "navanchauhan@gmail.com"
+ toaddr = toEmail
+
+ msg = MIMEMultipart()
+ msg['From'] = fromaddr
+ msg['To'] = toaddr
+ msg['Subject'] = "Curie Web Results for Job ID " + str(jobID)
+ body = "Attached Zip contains the docked files, PLIP report and PyMOL Visualisations. If the ZIP file does not contain these files, please report this issue by replying to this email. Job was submitted on {} with the description {}".format(date, description)
+
+ msg.attach(MIMEText(body, 'plain'))
+ filename = "Curie_Web_Results_Job_ID_" + str(jobID) + ".zip"
+ attachment = open((str(zi) + ".zip"), "rb")
+ p = MIMEBase('application', 'octet-stream')
+ p.set_payload((attachment).read())
+ encoders.encode_base64(p)
+ p.add_header('Content-Disposition', "attachment; filename= %s" % filename)
+ msg.attach(p)
+
+ s = smtplib.SMTP('smtp.gmail.com', 587)
+ s.starttls()
+ s.login(fromaddr, 'ircd mday avbc tice')
+
+ text = msg.as_string()
+
+ s.sendmail(fromaddr, toaddr, text)
+ s.quit()
+
+
+print(records[0])
+r = records[0]
+jobID = r[0]
+toEmail = r[1]
+target = r[2]
+ligand = r[3]
+config = r[4]
+date = r[5]
+description = r[6]
+
+import os
+cd = os.getcwd()
+f = os.path.join(cd,"static/uploads")
+t = os.path.join(f,"receptor",target)
+r = os.path.join(f,"ligands",ligand)
+c = os.path.join(f,"configs",config)
+print(f)
+import tempfile
+from shutil import copy
+from shutil import make_archive
+
+with tempfile.TemporaryDirectory() as directory:
+ print('The created temporary directory is %s' % directory)
+ os.chdir(directory)
+ copy(t,os.getcwd())
+ copy(r,os.getcwd())
+ copy(c, os.getcwd())
+ os.system("main_local.sh -r %s -l %s -c %s -dpi" % (target,ligand,config))
+ #copy("report.pdf",f)
+ z = "Curie_Web_Result_"+str(jobID)
+ zi = os.path.join(f,z)
+ make_archive(zi, 'zip', directory)
+ #copy(("Curie_Web_Result_"+str(jobID)),f)
+ email(zi)
+ #print((str(zi) + ".zip"))
+ mycursor.execute("UPDATE curie set done=1 where id={}".format(jobID))
+ mycon.commit()