Esempio n. 1
0
import time
import cwt
import commonfn

start_time = time.time()

param_set={
        "mzML_files",
        "min_highest_I",
        "num_threads",
        "library",
        "RT_shift",
        "pos/neg mode",
        "ms1_ppm",
        }
param_dict=commonfn.read_param(param_set)

mzML_files=sorted(glob.glob(param_dict["mzML_files"]))

num_threads=int(param_dict["num_threads"])

ispos=True if param_dict['pos/neg mode']=='pos' else False

ms1ppm=float(param_dict['ms1_ppm'])/1e6

min_group_size=2#int(param_dict["min_group_size"])
min_highest_I=float(param_dict["min_highest_I"])
group_I_threshold=min_highest_I#float(param_dict["group_I_threshold"])
lib_types=param_dict["library"].splitlines()
RT_shift=float(param_dict['RT_shift'])
Esempio n. 2
0
import collections
import operator
import math
from bisect import bisect_left
import sys
import concurrent.futures
import os
import glob
from multiprocessing import freeze_support
import time

import commonfn

Peak = commonfn.Peak

param_dict = commonfn.read_param({"length_of_ion_chromatogram"})

peak_w = [int(x) for x in param_dict["length_of_ion_chromatogram"].split()]

min_feat_height = 1
min_auc = min_feat_height * 2

Coef = collections.namedtuple('Coef', ('rt sc coef'))


def findridge0(wave_scales, wave_sqrt, rerun, rerunw, EIC):
    eic_dict = {rt: i for rt, i in EIC}
    rt_all = sorted(eic_dict)
    eic_rt = set()
    for x, y in eic_dict.items():
        pos = bisect_left(rt_all, x)