#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Created on Wed Aug 19 14:33:51 2020

@author: tanu
"""
#%% load packages
import os
homedir = os.path.expanduser('~')
os.chdir (homedir + '/git/LSHTM_analysis/dynamut')
from submit_dynamut import *
########################################################################
# variables
my_host = 'http://biosig.unimelb.edu.au'
my_prediction_url = f"{my_host}/dynamut/prediction_list"
print(my_prediction_url)

# TODO: add cmd line args
#gene = 'gid'
drug = 'streptomycin'
datadir = homedir + '/git/Data'
indir = datadir + '/' + drug + '/input'
outdir = datadir + '/' + drug + '/output'

my_chain = 'A'
my_email = 'tanushree.tunstall@lshtm.ac.uk'

my_pdb_file = indir + '/gid_complex.pdb'

#==============================================================================
# batch 4: 03.txt, # RAN: 18 Feb, ~11:19
#my_mutation_list = outdir + '/snp_batches/50/snp_batch_03.txt'
#my_suffix = 'gid_b4'

# batch 5: 04.txt, # RAN: 18 Feb, ~11:21
#my_mutation_list = outdir + '/snp_batches/50/snp_batch_04.txt'
#my_suffix = 'gid_b5'
#==============================================================================

#==========================
# CALL: submit_dynamut() 
# Data: gid+streptomycin
#==========================
submit_dynamut(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 = outdir
               , outfile_suffix = my_suffix) 
#%%#####################################################################