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simulation.py
RapidPeptidesGenerator.py 16.52 KiB
# -*- coding: utf-8 -*-
#!/usr/bin/env python3.6
########################################################################
# Rapid Peptide Generator (RPG) is a software dedicated to predict #
# cleavage sites of proteases. User can create his own enzyme, #
# following a simple grammar. #
# #
# Author: Nicolas Maillet #
# Copyright © 2018 Institut Pasteur, Paris. #
# See the COPYRIGHT file for details #
# #
# RPG is free software: you can redistribute it and/or modify #
# it under the terms of the GNU General Public License as published by #
# the Free Software Foundation, either version 3 of the License, or #
# any later version. #
# #
# RPG is distributed in the hope that it will be useful, #
# but WITHOUT ANY WARRANTY; without even the implied warranty of #
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the #
# GNU General Public License for more details. #
# #
# You should have received a copy of the GNU General Public license #
# along with RPG (LICENSE file). #
# If not, see <http://www.gnu.org/licenses/>. #
########################################################################
"""Main file of RPG software, handle input/output and launch
necessary functions
"""
__version_info__ = ('0', '6', '0')
__version__ = '.'.join(__version_info__)
__revision_date__ = "2018-05-02"
__author__ = "Nicolas Maillet"
import argparse
import os
import sys
import uuid
from pathlib import Path
#from context import rpg
from rpg import core
from rpg import digest
from rpg import enzyme
from rpg.enzymes_definition import AVAILABLE_ENZYMES
sys.path.insert(0, str(Path.home())) # Home path
from rpg_user import AVAILABLE_ENZYMES_USER
ALL_ENZYMES = AVAILABLE_ENZYMES + AVAILABLE_ENZYMES_USER
"""All available enzymes in RPG."""
def restricted_float(mc_val):
"""Restricts input miscleavage value to a float between 0 and 100.
:param mc_val: value to test
:type mc_val: float
:return: the inputed value if correct
:rtype: float
:raises custom ValueError: if value is not between 0 and 100
:raises custom TypeError: if value is not a float
"""
try:
mc_val = float(mc_val)
if mc_val < 0 or mc_val > 100:
core.handle_errors("miscleavage value should be between 0 and "\
"100.", 0, "Value ")
return mc_val
except ValueError:
# Throw an error
core.handle_errors("miscleavage value should be a float between 0 "\
"and 100.", 0, "Type ")
def restricted_enzyme_id(enz_id):
"""Restrict input enzyme id to an int corresponding to an enzyme.
:param mc_val: value to test
:type mc_val: int
:return: the inputed enzyme id
:rtype: int
:raises custom ValueError: if id does not correspond to any enzyme
:raises custom TypeError: if value is not an int
"""
try:
enz_id = int(enz_id)
ids_available = []
for i in ALL_ENZYMES:
ids_available.append(i.id_)
if enz_id not in ids_available:
core.handle_errors("id " + str(enz_id) + " does not correspond to"\
" any enzyme. Use -l to get enzyme ids.", 0,
"Input ")
return enz_id
except ValueError:
# Throw an error
core.handle_errors("Enzyme id should be an integer.", 0, "Type ")
def list_enzyme():
"""Print all available enzymes"""
for enz in ALL_ENZYMES:
print("%i: %s" % (enz.id_, enz.name))
def create_enzymes_to_use(enzymes, miscleavage):
"""Create the list of chosen :py:class:`~rpg.enzyme.Enzyme` to use.
Each enzyme can be associated to a miscleavage value.
:param enzymes: enzymes ids chosen by user
:param miscleavage: associated miscleavage values
:type enzymes: list(int)
:type miscleavage: list(float)
:return: list of enzyme's id with associated miscleavage values
:rtype: list(int)
"""
# Complete Enzymes to use (return)
enzymes_to_use = []
if enzymes:
# Too much miscleavage values
if len(miscleavage) > len(enzymes):
core.handle_errors("Too much miscleavage values. Last values"
" will be ignored.")
# Get only the first ones
miscleavage = miscleavage[:len(enzymes)]
cur_pos = -1
# Get all enzymes with a given miscleavage
for i, _ in enumerate(miscleavage):
# In all available enzymes
for enz in ALL_ENZYMES:
# Get the current one
if enz.id_ == enzymes[i]:
# Change miscleavage ratio
enz.ratio_miscleavage = miscleavage[i]
# Add it
enzymes_to_use.append(enz)
cur_pos = i
# Get all enzymes without miscleavage value
for i in enzymes[cur_pos + 1:]:
# In all available enzymes
for enz in ALL_ENZYMES:
# Get the current one
if enz.id_ == i:
# Add it
enzymes_to_use.append(enz)
# Return enzymes to use
return enzymes_to_use
# Not tested
def get_enzymes_to_use(mode, id_enz_selected, miscleavage):
"""Get the list of chosen :py:class:`~rpg.enzyme.Enzyme` to use.
Each enzyme (and associated miscleavage value) are inputed by
user. If there is a problem, user is interrogated again.
:param mode: Digestion mode. If 'concurrent', no miscleavage values are used
:param enzymes: enzyme's ids chosen by user
:param miscleavage: associated miscleavage values
:type mode: str
:type enzymes: list(int)
:type miscleavage: list(float)
:return: list of enzyme's id with associated miscleavage values
:rtype: list(int)
.. warning:: Not tested
"""
# Get the correct Enzymes inputed
enzymes_to_use = create_enzymes_to_use(id_enz_selected, miscleavage)
# No good Enzymes inputed, let user choose
if not enzymes_to_use:
id_enz_inputed = []
# Print all available enzymes
list_enzyme()
# Ask user to give correct enzymes ids
while not enzymes_to_use:
id_enz_inp = input("Choose which enzyme(s) to use, separated by"
" comma (example: 1,5,6). (q) to quit:\n")
# Quit
if "q" in id_enz_inp:
sys.exit(0)
# Get a list of ids
for i in id_enz_inp.split(","):
try:
# Convert it to int
i = int(i)
id_enz_inputed.append(i)
# Not an int?
except ValueError:
# Throw an error
core.handle_errors("'%s' should be an integer value. This"
" values will be ignored." % i)
mc_enz_inputed = []
if mode == "sequential":
mc_enz_inp = input("Percentage of miscleavage per inputed"
" enzyme (default 0), separated by comma"
" (example: 1,5,6):\n")
if mc_enz_inp:
# Get a list of int
for i in mc_enz_inp.split(","):
try:
# Convert it to int
i = float(i)
mc_enz_inputed.append(i)
# Not an int?
except ValueError:
# Throw an error
core.handle_errors("'%s' should be an floating"
" value. This values will be"
" ignored." % i)
# Get the correct Enzyme if enzymes inputed
enzymes_to_use = create_enzymes_to_use(id_enz_inputed,
mc_enz_inputed)
# Return Enzymes to use
return enzymes_to_use
# Not tested
def main():
"""Launcher of RapidPeptidesGenerator
.. warning:: Not tested
"""
parser = argparse.ArgumentParser(description="This software takes protein "
"sequences as input (-i optio"
"n). All sequences will be cl"
"eaved according to selected "
"enzymes (-e option) and give"
"n miscleavage percentage ("
"-m option). Cleaving can be "
"sequential or concurrent (-d"
" option). Resulting peptides"
" are outputted in a file (-o"
" option) if fasta, csv or ts"
"v format (-f option). Classi"
"cal enzymes are included (-l"
" option to print available e"
"nzymes) but it is possible t"
"o define other enzymes (-a o"
"ption). See https://gitlab.p"
"asteur.fr/nmaillet/rpg/ and "
"https://rapid-peptide-genera"
"tor.readthedocs.io for more "
"informations.")
group_launch = parser.add_mutually_exclusive_group(required=True)
group_launch.add_argument("-a", "--addenzyme", action="store_true",
help="Create a new enzyme. See https://rapid-pe"\
"ptide-generator.readthedocs.io for more inform"\
"ations")
parser.add_argument("-d", "--digest", metavar="",
choices=['s', 'sequential', 'c', 'concurrent'],
default="s", help="Digestion mode. Either 's', 'seque"
"ntial', 'c' or 'concurrent' (default: s)")
parser.add_argument("-e", "--enzymes", metavar="", default=[],
action='append', type=restricted_enzyme_id,
help="Id of enzyme(s) to use (i.e. -e 0 -e 5 -e 10 to"
" use enzymes 0, 5 and 10). Use -l first to get "
"enzyme ids")
parser.add_argument("-f", "--fmt", metavar="",
choices=['fasta', 'csv', 'tsv'], default="fasta",
help="Output file format. Either 'fasta', 'csv', or "
"'tsv' (default: fasta)")
group_launch.add_argument("-i", "--inputdata", metavar="",
help="Input file, in fasta / fastq format or a "
"single protein sequence without commentary")
group_launch.add_argument("-l", "--list", action="store_true",
help="Display the list of available enzymes")
parser.add_argument("-m", "--misscleavage", metavar="", default=[],
action='append', type=restricted_float,
help="Percentage of miscleavage, between 0 and 100,"
" by enzyme(s). It should be in the same order than "
"-enzymes options (i.e. -m 15 -m 5 -m 10). Only for "
"sequential digestion (default: 0)")
parser.add_argument("-n", "--noninteractive", action='store_true',
help="Non-interactive mode. No standard output, only "
"error(s) (--quiet enable, overwrite -v). If output "
"filename already exists, output file will be "
"overwritten.")
group_output = parser.add_mutually_exclusive_group()
group_output.add_argument("-o", "--outputfile", type=str, metavar="",
default="peptides", help="Result file to "
"output result peptides (default './peptides"
".xxx' depending of --fmt)")
group_output.add_argument("-r", "--randomname", action="store_true",
help="Random (not used) output name file")
group_verbose = parser.add_mutually_exclusive_group()
group_verbose.add_argument("-q", "--quiet", action="store_true",
help="No standard output, only error(s)")
group_verbose.add_argument("-v", "--verbose", action="count", default=0,
help="Increase output verbosity. -vv will "
"increase more than -v")
parser.add_argument("--version", action="version",
version="%(prog)s " + __version__ + " from " +
__revision_date__)
args = parser.parse_args()
# --addenzyme option
if args.addenzyme:
enzyme.user_creation_enzyme(ALL_ENZYMES)
sys.exit(0)
# --digest option
mode = "sequential"
if args.digest == "c" or args.digest == "concurrent":
mode = "concurrent"
args.misscleavage = [] # No miscleavage on concurrent, infinite time
# --list option
if args.list:
list_enzyme()
sys.exit(0)
# --nointeractive option
if args.noninteractive:
args.quiet = 1
args.verbose = 0
# --outputfile / --randomname options
if args.randomname:
# Generate a random file name
output_file = str(uuid.uuid4().hex) + "." + args.fmt
# Ensure the name is unique
while os.path.isfile(output_file):
# Generate a random file name
output_file = str(uuid.uuid4().hex) + "." + args.fmt
# Chosen file name
else:
# Given name
tmpname = str(args.outputfile)
# No extension?
if "." not in tmpname:
# Add default extension for this file format
output_file = tmpname + "." + args.fmt
else:
output_file = tmpname
# If interactive mode
if not args.noninteractive:
# This file already exist?
while os.path.isfile(output_file):
core.handle_errors("File '%s' already exit!" % output_file)
# Don't overwrite it
if input("Overwrite it? (y/n)\n") != "y":
tmpname = input("Output filename?\n")
# No extension?
if "." not in tmpname:
# Add default extension for this file format
output_file = tmpname + "." + args.fmt
else:
output_file = tmpname
# Overwrite it
else:
break
# More miss cleavage than enzyme
if len(args.misscleavage) > len(args.enzymes):
core.handle_errors("Too much miscleavage values. Last values will "
"be ignored.")
args.misscleavage = args.misscleavage[:len(args.enzymes)]
# Get all enzymes inputed
enzymes_to_use = get_enzymes_to_use(mode, args.enzymes, args.misscleavage)
# Output options
if args.verbose:
print("Input: " + args.inputdata)
print("Enzyme(s) used: " + str([enz.name for enz in enzymes_to_use]))
print("Mode: " + mode)
print("miscleavage ratio: " +
str([enz.ratio_miscleavage for enz in enzymes_to_use]))
print("Output file: " + os.path.abspath(output_file))
# Make the actual digestion of input data
results_digestion = digest.digest_from_input(args.inputdata,
enzymes_to_use, mode)
# Output results
core.output_results(output_file, results_digestion, args.fmt, args.quiet,
args.verbose)
### Let'z go ###
if __name__ == '__main__':
main()
# The end
sys.exit(0)