From 2db62ae1a5a0b2607dfc4803735fc5cd79bb0d78 Mon Sep 17 00:00:00 2001 From: aretasg Date: Sat, 23 Feb 2019 14:01:44 +0000 Subject: [PATCH 1/4] added a single file script to convert .res files to .png files --- README.md | 22 ++ README.rst | 51 ---- pycorn/pycorn.py => convert_res.py | 422 +++++++++++++++++++++++++++- examplescripts/pycorn-bin.py | 390 ------------------------- pycorn/__init__.py | 1 - pycorn/docs/CHANGES.txt | 58 ---- pycorn/docs/LICENSE.txt | 339 ---------------------- pycorn/docs/RES_files_layout.txt | 132 --------- pycorn/docs/USAGE_pycorn-bin.txt | 84 ------ pycorn/docs/USAGE_pycorn_module.txt | 34 --- setup.py | 28 -- 11 files changed, 433 insertions(+), 1128 deletions(-) create mode 100644 README.md delete mode 100644 README.rst rename pycorn/pycorn.py => convert_res.py (52%) delete mode 100644 examplescripts/pycorn-bin.py delete mode 100644 pycorn/__init__.py delete mode 100644 pycorn/docs/CHANGES.txt delete mode 100644 pycorn/docs/LICENSE.txt delete mode 100644 pycorn/docs/RES_files_layout.txt delete mode 100644 pycorn/docs/USAGE_pycorn-bin.txt delete mode 100644 pycorn/docs/USAGE_pycorn_module.txt delete mode 100644 setup.py diff --git a/README.md b/README.md new file mode 100644 index 0000000..6d0be27 --- /dev/null +++ b/README.md @@ -0,0 +1,22 @@ +# Convert .res files using PyCORN (adapted to work with pyinstaller) + +## Requirments + +* matplotlib + +## Features + +* convert_res.py is a modified PyCORN utility to generate .png plots from .res files +* It does not accept any arguments; +* When run converts every .res file in the same directory as the convert_res.py script. +* Works with PyInstaller allowing convert_res.py to be bundled and easily distrubuted to people not familiar with terminal/console. + +## Example usage + +``` +python convert_res.py +``` + +## Known issues + +On macOS when creating an executable using PyInstaller an error related to tkinter may be issued. Please refer to this [link](https://github.com/pyinstaller/pyinstaller/issues/3753) for a solution. diff --git a/README.rst b/README.rst deleted file mode 100644 index 37e9817..0000000 --- a/README.rst +++ /dev/null @@ -1,51 +0,0 @@ -====== -PyCORN -====== - -A script to extract data from UNICORN result (.res) files and plot them. - -.. image:: https://raw.githubusercontent.com/pyahmed/PyCORN/master/samples/sample1_2009Jun16no001_plot.jpg - -A script extract data from .res (results) files generated by UNICORN Chromatography software supplied with AKTA Systems. This script will find all data blocks, extract the data and write out csv-files. If you have matplotlib installed it will also plot all the curves including fractions if present. Plots can be saved in any format supported by matplotlib (default is pdf). Alternatively you may import pycorn into your script and access the data inside res-files. - ----- - -News ----- -PyCORN-WEB launched: -PyCORN is now available as a web-service. Just drop your res/zip file, get a preview of the plot (generated with plotly) - adjust as needed and download a high-quality PNG file. No need to open a terminal, no Python installation etc required :-) - -visit: http://pycornweb.appspot.com - -======= - -v0.19 released: - -- FIXED: Injection points not recognized properly (see https://github.com/pyahmed/PyCORN/issues/12) - - -Installation ------------- -- pip install pycorn - - -Known issues ------------- -- See https://github.com/pyahmed/PyCORN/issues - - -Requirements ------------- -- Python 2.7 or 3.x (Tested on Linux / Windows 7 / Mac OSX) -- optional: matplotlib (for plotting) -- optional: xlsxwriter (for xlsx-output) - -Usage ------ -- See pycorn/docs/USAGE_pycorn-bin.txt if you want to extract/plot data directly -- See pycorn/docs/USAGE_pycorn_module.txt if you want to import it into your script - - -License -------- -- GPLv2 see docs/LICENSE.txt diff --git a/pycorn/pycorn.py b/convert_res.py similarity index 52% rename from pycorn/pycorn.py rename to convert_res.py index addbf66..7e6eb2f 100644 --- a/pycorn/pycorn.py +++ b/convert_res.py @@ -1,9 +1,10 @@ +#!/usr/bin/env python # -*- coding: utf-8 -*- ''' PyCORN - script to extract data from .res (results) files generated by UNICORN Chromatography software supplied with ÄKTA Systems (c)2014-2016 - Yasar L. Ahmed -v0.18b +v0.18 ''' from __future__ import print_function @@ -14,7 +15,15 @@ import struct import codecs import os +import sys import io +import argparse +import matplotlib +matplotlib.use('TkAgg') +import matplotlib.pyplot as plt +from mpl_toolkits.axes_grid1 import host_subplot +from matplotlib.ticker import AutoMinorLocator +import mpl_toolkits.axisartist as AA class pc_res3(OrderedDict): """A class for holding the PyCORN/RESv3 data. @@ -176,7 +185,7 @@ def meta1_read(self, dat, show=False, do_it_for_inj_det=False): final_data = [] inj_vol_to_subtract = self.inject_vol if do_it_for_inj_det: - inj_vol_to_subtract = 0.0 + inj_vol_to_subtract = 0.0 for i in range(dat['d_start'], dat['d_end'], 180): dp = struct.unpack("dd158s", self.raw_data[i:i + 174]) # acc_time = dp[0] # not used atm @@ -222,7 +231,7 @@ def sensor_read(self, dat, show=False): for i in range(dat['adresse'] + 207, dat['adresse'] + 222, 15): s_unit = struct.unpack("15s", fread[i:i + 15]) s_unit_dec = (codecs.decode(s_unit[0], 'iso8859-1')).rstrip('\x00') - # FIX: in some files the unit for temperature reads 'C' instead of '°C' + # FIX: in some files the unit for temperature reads 'C' instead of '°C' if s_unit_dec == 'C': s_unit_dec = u'°C' for i in range(dat['d_start'], dat['d_end'], 8): @@ -270,7 +279,7 @@ def load(self, show=False): else: # TODO: Maybe we should keep this around? del self[name] - + class pc_uni6(OrderedDict): ''' A class for holding the pycorn/RESv6 data @@ -279,19 +288,19 @@ class pc_uni6(OrderedDict): # for manual zip-detection zip_magic_start = b'\x50\x4B\x03\x04\x2D\x00\x00\x00\x08' zip_magic_end = b'\x50\x4B\x05\x06\x00\x00\x00\x00' - + # hack to get pycorn-bin to move on SensData_id = 0 SensData_id2 = 0 Fractions_id = 0 Fractions_id2 = 0 - + def __init__(self, inp_file): OrderedDict.__init__(self) self.file_name = inp_file self.inject_vol = 0.0 self.run_name = 'blank' - + def load(self, show=False): ''' zip-files inside the zip-bundle are replaced by dicts, again with dicts with filename:content @@ -368,7 +377,7 @@ def zip2dict(inp): tmp_dict = {i:inp.read(i)} mydict.update(tmp_dict) return(mydict) - + @staticmethod def unpacker(inp): ''' @@ -382,7 +391,7 @@ def unpacker(inp): x = x[0] values.append(x) return(values) - + def xml_parse(self,show=False): ''' parses parts of the Chrom.1.Xml and creates a res3-like dict @@ -440,7 +449,7 @@ def xml_parse(self,show=False): print(d_fname) print(d_unit) self.update(chrom_dict) - + def clean_up(self): ''' deletes everything and just keeps relevant run-date @@ -450,4 +459,395 @@ def clean_up(self): for i in range(len(manifest)): file_name = manifest[i][0].text self.pop(file_name) - self.pop('Manifest.xml') \ No newline at end of file + self.pop('Manifest.xml') + +try: + # from mpl_toolkits.axes_grid1 import host_subplot + # from matplotlib.ticker import AutoMinorLocator + # import mpl_toolkits.axisartist as AA + # import matplotlib.pyplot as plt + plotting = True +except: + ImportError + print("WARNING: Matplotlib not found - Plotting disabled!") + plotting = False + +try: + # import xlsxwriter + xlsx = False +except: + ImportError + print("WARNING: xlsxwriter not found - xlsx-output disabled!") + xlsx = False + +pcscript_version = 0.14 + +parser = argparse.ArgumentParser( + description = "Extract data from UNICORN .res files to .csv/.txt and plot them (matplotlib required)", + epilog = "Make it so!") +parser.add_argument("-c", "--check", + help = "Perform simple check if file is supported", + action = "store_true") +parser.add_argument("-n", "--info", + help = "Display entries in header", + action = "store_true") +parser.add_argument("-i", "--inject", type = int, default = None, + help = "Set injection number # as zero retention, use -t to find injection points", + metavar="#") +parser.add_argument("-r", "--reduce", type = int, default = 1, + help = "Write/Plot only every n sample", + metavar="#") +parser.add_argument("-t", "--points", + help = "Display injection points", + action = "store_true") + +group0 = parser.add_argument_group('Extracting', 'Options for writing csv/txt files') +group0.add_argument("-e", "--extract", type=str, choices=['csv','xlsx'], + help = "Write data to csv or xlsx file for supported data blocks") + +group1 = parser.add_argument_group('Plotting', 'Options for plotting') +group1.add_argument("-p", "--plot", + help = 'Plot curves', + action = "store_true") +group1.add_argument("--no_fractions", + help="Disable plotting of fractions", + action = "store_true") +group1.add_argument("--no_inject", + help="Disable plotting of inject marker(s)", + action = "store_true") +group1.add_argument("--no_legend", + help="Disable legend for plot", + action = "store_true") +group1.add_argument("--no_title", + help="Disable title for plot", + action = "store_true") +group1.add_argument("--xmin", type = float, default=None, + help="Lower bound on the x-axis", + metavar="#") +group1.add_argument("--xmax", type = float, default=None, + help="Upper bound on the x-axis", + metavar="#") +group1.add_argument("--par1", type = str, default='Cond', + help="Data for 2nd y-axis (Default=Cond), to disable 2nd y-axis, use --par1 None") +group1.add_argument("--par2", type = str, default=None, + help="Data for 3rd y-axis (Default=None)") +group1.add_argument('-f', '--format', type = str, + choices=['svg','svgz','tif','tiff','jpg','jpeg', + 'png','ps','eps','raw','rgba','pdf','pgf'], + default = 'png', + help = "File format of plot files (default: pdf)") +group1.add_argument('-d', '--dpi', default=300, type=int, + help="DPI (dots per inch) for raster images (png, jpg, etc.). Default is 300.") +parser.add_argument("-u", "--user", + help = "Show stored user name", + action = "store_true") +parser.add_argument('--version', action='version', version=str(pcscript_version)) +# parser.add_argument("inp_res", +# help="Input .res file(s)", +# nargs='+', +# metavar=".res") +#args.no_inject +args = parser.parse_args() + +def mapper(min_val, max_val, perc): + ''' + calculate relative position in delta min/max + ''' + x = abs(max_val - min_val) * perc + if min_val < 0: + return (x - abs(min_val)) + else: + return (x + min_val) + + +def expander(min_val, max_val, perc): + ''' + expand -/+ direction of two values by a percentage of their delta + ''' + delta = abs(max_val - min_val) + x = delta * perc + return (min_val - x, max_val + x) + + +def xy_data(inp): + ''' + Takes a data block and returns two lists with x- and y-data + ''' + x_data = [x[0] for x in inp] + y_data = [x[1] for x in inp] + return x_data, y_data + + +def uvdata(inp): + ''' + helps in finding the useful data + ''' + UV_blocks = [i for i in inp if i.startswith('UV') or i.endswith('nm')] + for i in UV_blocks: + if i.endswith("_0nm"): + UV_blocks.remove(i) + + +def smartscale(inp): + ''' + input is the entire fdata block + checks user input/fractions to determine scaling of x/y-axis + returns min/max for x/y + ''' + UV_blocks = [i for i in inp.keys() if i.startswith('UV') and not i.endswith('_0nm')] + uv1_data = inp[UV_blocks[0]]['data'] + uv1_x, uv1_y = xy_data(uv1_data) + try: + uv2_data = inp[UV_blocks[1]]['data'] + uv2_x, uv2_y = xy_data(uv2_data) + uv3_data = inp[UV_blocks[2]]['data'] + uv3_x, uv3_y = xy_data(uv3_data) + except: + KeyError + uv2_data = None + uv3_data = None + try: + frac_data = inp['Fractions']['data'] + frac_x, frac_y = xy_data(frac_data) + frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] + frac_delta.append(frac_delta[-1]) + except: + KeyError + frac_data = None + if args.xmin != None: + plot_x_min = args.xmin + else: + if frac_data: + plot_x_min = frac_data[0][0] + else: + plot_x_min = uv1_x[0] + if args.xmax: + plot_x_max = args.xmax + else: + if frac_data: + plot_x_max = frac_data[-1][0] + frac_delta[-1]*2 # recheck + else: + plot_x_max = uv1_x[-1] + if plot_x_min > plot_x_max: + print("Warning: xmin bigger than xmax - adjusting...") + plot_x_min = uv1_x[0] + if plot_x_max < plot_x_min: + print("Warning: xmax smaller than xmin - adjusting...") + plot_x_max = uv1_x[-1] + # optimize y_scaling + min_y_values = [] + max_y_values = [] + for i in UV_blocks: + tmp_x, tmp_y = xy_data(inp[i]['data']) + range_min_lst = [abs(a - plot_x_min) for a in tmp_x] + range_min_idx = range_min_lst.index(min(range_min_lst)) + range_max_lst = [abs(a - plot_x_max) for a in tmp_x] + range_max_idx = range_max_lst.index(min(range_max_lst)) + values_in_range = tmp_y[range_min_idx:range_max_idx] + min_y_values.append(min(values_in_range)) + max_y_values.append(max(values_in_range)) + plot_y_min_tmp = min(min_y_values) + plot_y_max_tmp = max(max_y_values) + plot_y_min, plot_y_max = expander(plot_y_min_tmp, plot_y_max_tmp, 0.085) + return plot_x_min, plot_x_max, plot_y_min, plot_y_max + +def plotterX(inp,fname): + plot_x_min, plot_x_max, plot_y_min, plot_y_max = smartscale(inp) + host = host_subplot(111, axes_class=AA.Axes) + host.set_xlabel("Elution volume (ml)") + host.set_ylabel("Absorbance (mAu)") + host.set_xlim(plot_x_min, plot_x_max) + host.set_ylim(plot_y_min, plot_y_max) + for i in inp.keys(): + if i.startswith('UV') and not i.endswith('_0nm'): + x_dat, y_dat = xy_data(inp[i]['data']) + print("Plotting: " + inp[i]['data_name']) + stl = styles[i[:4]] + p0, = host.plot(x_dat, y_dat, label=inp[i]['data_name'], color=stl['color'], + ls=stl['ls'], lw=stl['lw'],alpha=stl['alpha']) + if args.par1 == 'None': + args.par1 = None + if args.par1: + try: + par1_inp = args.par1 + par1 = host.twinx() + par1_data = inp[par1_inp] + stl = styles[par1_inp[:4]] + par1.set_ylabel(par1_data['data_name'] + " (" + par1_data['unit'] + ")", color=stl['color']) + x_dat_p1, y_dat_p1 = xy_data(par1_data['data']) + p1_ymin, p1_ymax = expander(min(y_dat_p1), max(y_dat_p1), 0.085) + par1.set_ylim(p1_ymin, p1_ymax) + print("Plotting: " + par1_data['data_name']) + p1, = par1.plot(x_dat_p1, y_dat_p1, label=par1_data['data_name'], + color=stl['color'], ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) + except: + KeyError + if par1_inp != None: + print("Warning: Data block chosen for par1 does not exist!") + if args.par2: + try: + par2_inp = args.par2 + par2 = host.twinx() + offset = 60 + new_fixed_axis = par2.get_grid_helper().new_fixed_axis + par2.axis["right"] = new_fixed_axis(loc="right", axes=par2, offset=(offset, 0)) + par2.axis["right"].toggle(all=True) + par2_data = inp[par2_inp] + stl = styles[par2_inp[:4]] + par2.set_ylabel(par2_data['data_name'] + " (" + par2_data['unit'] + ")", color=stl['color']) + x_dat_p2, y_dat_p2 = xy_data(par2_data['data']) + p2_ymin, p2_ymax = expander(min(y_dat_p2), max(y_dat_p2), 0.075) + par2.set_ylim(p2_ymin, p2_ymax) + print("Plotting: " + par2_data['data_name']) + p2, = par2.plot(x_dat_p2, y_dat_p2, label=par2_data['data_name'], + color=stl['color'],ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) + except: + KeyError + if par2_inp != None: + print("Warning: Data block chosen for par2 does not exist!") + if not args.no_fractions: + try: + frac_data = inp['Fractions']['data'] + frac_x, frac_y = xy_data(frac_data) + frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] + frac_delta.append(frac_delta[-1]) + frac_y_pos = mapper(host.get_ylim()[0], host.get_ylim()[1], 0.015) + for i in frac_data: + host.axvline(x=i[0], ymin=0.065, ymax=0.0, color='r', linewidth=0.85) + host.annotate(str(i[1]), xy=(i[0] + frac_delta[frac_data.index(i)] * 0.55, frac_y_pos), + horizontalalignment='center', verticalalignment='bottom', size=8, rotation=90) + except: + KeyError + if inp.inject_vol != 0.0: + injections = inp.injection_points + host.axvline(x=0, ymin=0.10, ymax=0.0, color='#FF3292', + ls ='-', marker='v', markevery=2, linewidth=1.5, alpha=0.85, label='Inject') + host.set_xlim(plot_x_min, plot_x_max) + if not args.no_legend: + host.legend(fontsize=8, fancybox=True, labelspacing=0.4, loc='upper right', numpoints=1) + host.xaxis.set_minor_locator(AutoMinorLocator()) + host.yaxis.set_minor_locator(AutoMinorLocator()) + if not args.no_title: + plt.title(fname, loc='left', size=9) + plot_file = fname[:-4] + "_" + inp.run_name + "_plot." + args.format + plt.savefig(plot_file, bbox_inches='tight', dpi=args.dpi) + print("Plot saved to: " + plot_file) + plt.clf() + +def data_writer1(fname, inp): + ''' + writes sensor/run-data to csv-files + ''' + for i in inp.keys(): + print("Writing: " + inp[i]['data_name']) + outfile_base = fname[:-4] + "_" + inp.run_name + "_" + inp[i]['data_name'] + type = inp[i]['data_type'] + if type == 'meta': + data = inp[i]['data'] + data_to_write = data.encode('utf-8') + ext = '.txt' + sep = '\t' + with open(outfile_base + ext, 'wb') as fout: + fout.write(data_to_write) + else: + x_dat,y_dat = xy_data(inp[i]['data']) + ext = '.csv' + sep = ',' + with open(outfile_base + ext, 'wb') as fout: + for x,y in zip(x_dat,y_dat): + dp = str(x) + sep + str(y) + str('\r\n') + data_to_write = dp.encode('utf-8') + fout.write(data_to_write) + +def generate_xls(inp, fname): + ''' + Input = pycorn object + output = xlsx file + ''' + xls_filename = fname[:-4] + "_" + inp.run_name + ".xlsx" + workbook = xlsxwriter.Workbook(xls_filename) + worksheet = workbook.add_worksheet() + writable_blocks = [inp.Fractions_id, inp.Fractions_id2, inp.SensData_id, inp.SensData_id2] + d_list = [] + for i in inp.keys(): + if inp[i]['magic_id'] in writable_blocks: + d_list.append(i) + for i in d_list: + dat = inp[i]['data'] + try: + unit = inp[i]['unit'] + except: + KeyError + unit = 'Fraction' + header1 = (inp[i]['data_name'], '') + header2 = ('ml', unit) + dat.insert(0, header1) + dat.insert(1, header2) + row = 0 + col = d_list.index(i) *2 + print("Writing: " + i) + for x_val, y_val in (dat): + worksheet.write(row, col, x_val) + worksheet.write(row, col + 1, y_val) + row += 1 + workbook.close() + print("Data written to: " + xls_filename) + + +styles = {'UV':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV1_':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV2_':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, +'UV3_':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, +'UV 1':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV 2':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, +'UV 3':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, +'Cond':{'color': '#FF7C29', 'lw': 1.4, 'ls': "-", 'alpha':0.75}, +'Conc':{'color': '#0F990F', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'Pres':{'color': '#C0CBBA', 'lw': 1.0, 'ls': "-", 'alpha':0.50}, +'Temp':{'color': '#b29375', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'Inje':{'color': '#d56d9d', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'pH':{'color': '#0C7F7F', 'lw': 1.0, 'ls': "-", 'alpha':0.75},} + + +def main2(): + + # path = os.path.abspath(__file__) + # path, file = os.path.split(path) + + # determine if application is a script file or frozen exe + if getattr(sys, 'frozen', False): + application_path = os.path.dirname(sys.executable) + elif __file__: + application_path = os.path.dirname(__file__) + + for f in os.listdir(application_path): + if f.lower().endswith('.res'): + fname = os.path.join(application_path, f) + # for fname in args.inp_res: + if args.inject == None: + args.inject = -1 + if (fname[-3:]).lower() == "zip": + fdata = pc_uni6(fname) + fdata.load() + fdata.xml_parse() + fdata.clean_up() + if (fname[-3:]).lower() == "res": + fdata = pc_res3(fname, reduce = args.reduce, inj_sel=args.inject) + fdata.load() + if args.extract == 'csv': + data_writer1(fname, fdata) + if args.extract == 'xlsx' and xlsx == True: + generate_xls(fdata, fname) + if args.check: + fdata.input_check(show=True) + if args.info: + fdata.showheader() + if args.points: + fdata.inject_det(show=True) + if args.user: + user = fdata.get_user() + print("User: " + user) + if plotting: + plotterX(fdata, fname) + +main2() diff --git a/examplescripts/pycorn-bin.py b/examplescripts/pycorn-bin.py deleted file mode 100644 index 0b0b56f..0000000 --- a/examplescripts/pycorn-bin.py +++ /dev/null @@ -1,390 +0,0 @@ -#!/usr/bin/env python -# -*- coding: utf-8 -*- -''' -PyCORN - script to extract data from .res (results) files generated -by UNICORN Chromatography software supplied with ÄKTA Systems -(c)2014-2016 - Yasar L. Ahmed -v0.18 -''' - -import argparse -from pycorn import pc_res3 -from pycorn import pc_uni6 - -try: - from mpl_toolkits.axes_grid1 import host_subplot - from matplotlib.ticker import AutoMinorLocator - import mpl_toolkits.axisartist as AA - import matplotlib.pyplot as plt - plotting = True -except: - ImportError - print("WARNING: Matplotlib not found - Plotting disabled!") - plotting = False - -try: - import xlsxwriter - xlsx = True -except: - ImportError - print("WARNING: xlsxwriter not found - xlsx-output disabled!") - xlsx = False - -pcscript_version = 0.14 - -parser = argparse.ArgumentParser( - description = "Extract data from UNICORN .res files to .csv/.txt and plot them (matplotlib required)", - epilog = "Make it so!") -parser.add_argument("-c", "--check", - help = "Perform simple check if file is supported", - action = "store_true") -parser.add_argument("-n", "--info", - help = "Display entries in header", - action = "store_true") -parser.add_argument("-i", "--inject", type = int, default = None, - help = "Set injection number # as zero retention, use -t to find injection points", - metavar="#") -parser.add_argument("-r", "--reduce", type = int, default = 1, - help = "Write/Plot only every n sample", - metavar="#") -parser.add_argument("-t", "--points", - help = "Display injection points", - action = "store_true") - -group0 = parser.add_argument_group('Extracting', 'Options for writing csv/txt files') -group0.add_argument("-e", "--extract", type=str, choices=['csv','xlsx'], - help = "Write data to csv or xlsx file for supported data blocks") - -group1 = parser.add_argument_group('Plotting', 'Options for plotting') -group1.add_argument("-p", "--plot", - help = 'Plot curves', - action = "store_true") -group1.add_argument("--no_fractions", - help="Disable plotting of fractions", - action = "store_true") -group1.add_argument("--no_inject", - help="Disable plotting of inject marker(s)", - action = "store_true") -group1.add_argument("--no_legend", - help="Disable legend for plot", - action = "store_true") -group1.add_argument("--no_title", - help="Disable title for plot", - action = "store_true") -group1.add_argument("--xmin", type = float, default=None, - help="Lower bound on the x-axis", - metavar="#") -group1.add_argument("--xmax", type = float, default=None, - help="Upper bound on the x-axis", - metavar="#") -group1.add_argument("--par1", type = str, default='Cond', - help="Data for 2nd y-axis (Default=Cond), to disable 2nd y-axis, use --par1 None") -group1.add_argument("--par2", type = str, default=None, - help="Data for 3rd y-axis (Default=None)") -group1.add_argument('-f', '--format', type = str, - choices=['svg','svgz','tif','tiff','jpg','jpeg', - 'png','ps','eps','raw','rgba','pdf','pgf'], - default = 'pdf', - help = "File format of plot files (default: pdf)") -group1.add_argument('-d', '--dpi', default=300, type=int, - help="DPI (dots per inch) for raster images (png, jpg, etc.). Default is 300.") -parser.add_argument("-u", "--user", - help = "Show stored user name", - action = "store_true") -parser.add_argument('--version', action='version', version=str(pcscript_version)) -parser.add_argument("inp_res", - help="Input .res file(s)", - nargs='+', - metavar=".res") -#args.no_inject -args = parser.parse_args() - -def mapper(min_val, max_val, perc): - ''' - calculate relative position in delta min/max - ''' - x = abs(max_val - min_val) * perc - if min_val < 0: - return (x - abs(min_val)) - else: - return (x + min_val) - - -def expander(min_val, max_val, perc): - ''' - expand -/+ direction of two values by a percentage of their delta - ''' - delta = abs(max_val - min_val) - x = delta * perc - return (min_val - x, max_val + x) - - -def xy_data(inp): - ''' - Takes a data block and returns two lists with x- and y-data - ''' - x_data = [x[0] for x in inp] - y_data = [x[1] for x in inp] - return x_data, y_data - - -def uvdata(inp): - ''' - helps in finding the useful data - ''' - UV_blocks = [i for i in inp if i.startswith('UV') or i.endswith('nm')] - for i in UV_blocks: - if i.endswith("_0nm"): - UV_blocks.remove(i) - - -def smartscale(inp): - ''' - input is the entire fdata block - checks user input/fractions to determine scaling of x/y-axis - returns min/max for x/y - ''' - UV_blocks = [i for i in inp.keys() if i.startswith('UV') and not i.endswith('_0nm')] - uv1_data = inp[UV_blocks[0]]['data'] - uv1_x, uv1_y = xy_data(uv1_data) - try: - uv2_data = inp[UV_blocks[1]]['data'] - uv2_x, uv2_y = xy_data(uv2_data) - uv3_data = inp[UV_blocks[2]]['data'] - uv3_x, uv3_y = xy_data(uv3_data) - except: - KeyError - uv2_data = None - uv3_data = None - try: - frac_data = inp['Fractions']['data'] - frac_x, frac_y = xy_data(frac_data) - frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] - frac_delta.append(frac_delta[-1]) - except: - KeyError - frac_data = None - if args.xmin != None: - plot_x_min = args.xmin - else: - if frac_data: - plot_x_min = frac_data[0][0] - else: - plot_x_min = uv1_x[0] - if args.xmax: - plot_x_max = args.xmax - else: - if frac_data: - plot_x_max = frac_data[-1][0] + frac_delta[-1]*2 # recheck - else: - plot_x_max = uv1_x[-1] - if plot_x_min > plot_x_max: - print("Warning: xmin bigger than xmax - adjusting...") - plot_x_min = uv1_x[0] - if plot_x_max < plot_x_min: - print("Warning: xmax smaller than xmin - adjusting...") - plot_x_max = uv1_x[-1] - # optimize y_scaling - min_y_values = [] - max_y_values = [] - for i in UV_blocks: - tmp_x, tmp_y = xy_data(inp[i]['data']) - range_min_lst = [abs(a - plot_x_min) for a in tmp_x] - range_min_idx = range_min_lst.index(min(range_min_lst)) - range_max_lst = [abs(a - plot_x_max) for a in tmp_x] - range_max_idx = range_max_lst.index(min(range_max_lst)) - values_in_range = tmp_y[range_min_idx:range_max_idx] - min_y_values.append(min(values_in_range)) - max_y_values.append(max(values_in_range)) - plot_y_min_tmp = min(min_y_values) - plot_y_max_tmp = max(max_y_values) - plot_y_min, plot_y_max = expander(plot_y_min_tmp, plot_y_max_tmp, 0.085) - return plot_x_min, plot_x_max, plot_y_min, plot_y_max - -def plotterX(inp,fname): - plot_x_min, plot_x_max, plot_y_min, plot_y_max = smartscale(inp) - host = host_subplot(111, axes_class=AA.Axes) - host.set_xlabel("Elution volume (ml)") - host.set_ylabel("Absorbance (mAu)") - host.set_xlim(plot_x_min, plot_x_max) - host.set_ylim(plot_y_min, plot_y_max) - for i in inp.keys(): - if i.startswith('UV') and not i.endswith('_0nm'): - x_dat, y_dat = xy_data(inp[i]['data']) - print("Plotting: " + inp[i]['data_name']) - stl = styles[i[:4]] - p0, = host.plot(x_dat, y_dat, label=inp[i]['data_name'], color=stl['color'], - ls=stl['ls'], lw=stl['lw'],alpha=stl['alpha']) - if args.par1 == 'None': - args.par1 = None - if args.par1: - try: - par1_inp = args.par1 - par1 = host.twinx() - par1_data = inp[par1_inp] - stl = styles[par1_inp[:4]] - par1.set_ylabel(par1_data['data_name'] + " (" + par1_data['unit'] + ")", color=stl['color']) - x_dat_p1, y_dat_p1 = xy_data(par1_data['data']) - p1_ymin, p1_ymax = expander(min(y_dat_p1), max(y_dat_p1), 0.085) - par1.set_ylim(p1_ymin, p1_ymax) - print("Plotting: " + par1_data['data_name']) - p1, = par1.plot(x_dat_p1, y_dat_p1, label=par1_data['data_name'], - color=stl['color'], ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) - except: - KeyError - if par1_inp != None: - print("Warning: Data block chosen for par1 does not exist!") - if args.par2: - try: - par2_inp = args.par2 - par2 = host.twinx() - offset = 60 - new_fixed_axis = par2.get_grid_helper().new_fixed_axis - par2.axis["right"] = new_fixed_axis(loc="right", axes=par2, offset=(offset, 0)) - par2.axis["right"].toggle(all=True) - par2_data = inp[par2_inp] - stl = styles[par2_inp[:4]] - par2.set_ylabel(par2_data['data_name'] + " (" + par2_data['unit'] + ")", color=stl['color']) - x_dat_p2, y_dat_p2 = xy_data(par2_data['data']) - p2_ymin, p2_ymax = expander(min(y_dat_p2), max(y_dat_p2), 0.075) - par2.set_ylim(p2_ymin, p2_ymax) - print("Plotting: " + par2_data['data_name']) - p2, = par2.plot(x_dat_p2, y_dat_p2, label=par2_data['data_name'], - color=stl['color'],ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) - except: - KeyError - if par2_inp != None: - print("Warning: Data block chosen for par2 does not exist!") - if not args.no_fractions: - try: - frac_data = inp['Fractions']['data'] - frac_x, frac_y = xy_data(frac_data) - frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] - frac_delta.append(frac_delta[-1]) - frac_y_pos = mapper(host.get_ylim()[0], host.get_ylim()[1], 0.015) - for i in frac_data: - host.axvline(x=i[0], ymin=0.065, ymax=0.0, color='r', linewidth=0.85) - host.annotate(str(i[1]), xy=(i[0] + frac_delta[frac_data.index(i)] * 0.55, frac_y_pos), - horizontalalignment='center', verticalalignment='bottom', size=8, rotation=90) - except: - KeyError - if inp.inject_vol != 0.0: - injections = inp.injection_points - host.axvline(x=0, ymin=0.10, ymax=0.0, color='#FF3292', - ls ='-', marker='v', markevery=2, linewidth=1.5, alpha=0.85, label='Inject') - host.set_xlim(plot_x_min, plot_x_max) - if not args.no_legend: - host.legend(fontsize=8, fancybox=True, labelspacing=0.4, loc='upper right', numpoints=1) - host.xaxis.set_minor_locator(AutoMinorLocator()) - host.yaxis.set_minor_locator(AutoMinorLocator()) - if not args.no_title: - plt.title(fname, loc='left', size=9) - plot_file = fname[:-4] + "_" + inp.run_name + "_plot." + args.format - plt.savefig(plot_file, bbox_inches='tight', dpi=args.dpi) - print("Plot saved to: " + plot_file) - plt.clf() - -def data_writer1(fname, inp): - ''' - writes sensor/run-data to csv-files - ''' - for i in inp.keys(): - print("Writing: " + inp[i]['data_name']) - outfile_base = fname[:-4] + "_" + inp.run_name + "_" + inp[i]['data_name'] - type = inp[i]['data_type'] - if type == 'meta': - data = inp[i]['data'] - data_to_write = data.encode('utf-8') - ext = '.txt' - sep = '\t' - with open(outfile_base + ext, 'wb') as fout: - fout.write(data_to_write) - else: - x_dat,y_dat = xy_data(inp[i]['data']) - ext = '.csv' - sep = ',' - with open(outfile_base + ext, 'wb') as fout: - for x,y in zip(x_dat,y_dat): - dp = str(x) + sep + str(y) + str('\r\n') - data_to_write = dp.encode('utf-8') - fout.write(data_to_write) - -def generate_xls(inp, fname): - ''' - Input = pycorn object - output = xlsx file - ''' - xls_filename = fname[:-4] + "_" + inp.run_name + ".xlsx" - workbook = xlsxwriter.Workbook(xls_filename) - worksheet = workbook.add_worksheet() - writable_blocks = [inp.Fractions_id, inp.Fractions_id2, inp.SensData_id, inp.SensData_id2] - d_list = [] - for i in inp.keys(): - if inp[i]['magic_id'] in writable_blocks: - d_list.append(i) - for i in d_list: - dat = inp[i]['data'] - try: - unit = inp[i]['unit'] - except: - KeyError - unit = 'Fraction' - header1 = (inp[i]['data_name'], '') - header2 = ('ml', unit) - dat.insert(0, header1) - dat.insert(1, header2) - row = 0 - col = d_list.index(i) *2 - print("Writing: " + i) - for x_val, y_val in (dat): - worksheet.write(row, col, x_val) - worksheet.write(row, col + 1, y_val) - row += 1 - workbook.close() - print("Data written to: " + xls_filename) - - -styles = {'UV':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, -'UV1_':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, -'UV2_':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, -'UV3_':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, -'UV 1':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, -'UV 2':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, -'UV 3':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, -'Cond':{'color': '#FF7C29', 'lw': 1.4, 'ls': "-", 'alpha':0.75}, -'Conc':{'color': '#0F990F', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, -'Pres':{'color': '#C0CBBA', 'lw': 1.0, 'ls': "-", 'alpha':0.50}, -'Temp':{'color': '#b29375', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, -'Inje':{'color': '#d56d9d', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, -'pH':{'color': '#0C7F7F', 'lw': 1.0, 'ls': "-", 'alpha':0.75},} - - -def main2(): - for fname in args.inp_res: - if args.inject == None: - args.inject = -1 - if (fname[-3:]).lower() == "zip": - fdata = pc_uni6(fname) - fdata.load() - fdata.xml_parse() - fdata.clean_up() - if (fname[-3:]).lower() == "res": - fdata = pc_res3(fname, reduce = args.reduce, inj_sel=args.inject) - fdata.load() - if args.extract == 'csv': - data_writer1(fname, fdata) - if args.extract == 'xlsx' and xlsx == True: - generate_xls(fdata, fname) - if args.check: - fdata.input_check(show=True) - if args.info: - fdata.showheader() - if args.points: - fdata.inject_det(show=True) - if args.user: - user = fdata.get_user() - print("User: " + user) - if args.plot and plotting: - plotterX(fdata, fname) - -main2() diff --git a/pycorn/__init__.py b/pycorn/__init__.py deleted file mode 100644 index 9a3bcfa..0000000 --- a/pycorn/__init__.py +++ /dev/null @@ -1 +0,0 @@ -from .pycorn import * diff --git a/pycorn/docs/CHANGES.txt b/pycorn/docs/CHANGES.txt deleted file mode 100644 index 13642ce..0000000 --- a/pycorn/docs/CHANGES.txt +++ /dev/null @@ -1,58 +0,0 @@ -v0.18 -====== -- FIXED: xmin being ignored when 0 -- FIXED: Files with capitalised name ending are not loaded - -v0.17 -====== -- Added experimental support for extracting and plotting UNICORN6 zip bundles - -v0.16b -====== -- Fixed line ending on non-Windows setups - -v0.15 -====== -- Added option to disable title for plot -- Added option to disable plotting inject marks -- Added option to disable legend - -v0.14 -====== -- Inject mark is also plotted -- xlsx output added (requires xlsxwriter) -- Fixed par1-error when selecting None -- Fixed par1/2-error when selecting data blocks with longer data name -- Minor changes & fixes -- Included Docs - -v0.13 -====== -- Conversion to of PyCORN to class-structure, allows using PyCORN in other scripts (by Wendell Smith) -- Plots are now UV + user selectable 2nd/3rd data block (2nd y-axis is Conductivity by default) -- Made some changes to adapt for PyPI -- Installation should place pycorn-bin.py in Python/Scripts-folder - -v0.12 -====== -- Logbook is extracted and written to txt-file -- Some parts rewritten -- Fractions are also plotted -- Improved scaling of y-axis (still not perfect) -- Option to set start/end-point for plotting -- Handles files that have been analyzed and re-saved - - - -v0.11 -====== -- changed data structure (now mostly dicts) -- made plotting independent of writing csv/txt files -- all plots contain (if present) fractions -- x-axis scaling is based on first and last fraction -- plots can be saved now in all matplotlib-supported formats (default: pdf) - - -v0.1 -====== -- Initial release diff --git a/pycorn/docs/LICENSE.txt b/pycorn/docs/LICENSE.txt deleted file mode 100644 index d7f1051..0000000 --- a/pycorn/docs/LICENSE.txt +++ /dev/null @@ -1,339 +0,0 @@ -GNU GENERAL PUBLIC LICENSE - Version 2, June 1991 - - Copyright (C) 1989, 1991 Free Software Foundation, Inc., - 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The licenses for most software are designed to take away your -freedom to share and change it. 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If this is what you want to do, use the GNU Lesser General -Public License instead of this License. diff --git a/pycorn/docs/RES_files_layout.txt b/pycorn/docs/RES_files_layout.txt deleted file mode 100644 index 33cdfe5..0000000 --- a/pycorn/docs/RES_files_layout.txt +++ /dev/null @@ -1,132 +0,0 @@ -UNICORN result files -==================== - -UNICORN is a control/evaluation software supplied with ÄKTA chromatography systems from GE Healthcare. Every chromatography run generates a result file (res-file), which is a binary file containing metadata about the run and data retrieved from various sensors in the chromatography system. Common sensors included in most ÄKTA-Systems cover UV-absorption, pH, conductivity, system pressure etc. - -The documentation supplied here is the result of reverse-engineering a limited number of such files obtained from ÄKTA Prime and ÄKTA Purifier systems. Different versions (especially newer ones) of UNICORN may generate files with different layout/encoding. - -General layout (s. samples/sample1.res) --------------------- -START --> HEADER --> DATA_BLOCKS -To follow along - open sample1.res (under samples/) in a hex-viewer/editor. Hex numbers given in parenthesis are from the sample1.res. Padding bytes may not be explicitly described throughout this document. - ----START--- -Res-files start with a few check/info bytes: -- first 16 bytes are "11 47 11 47 18 00 00 00 B0 02 00 00 20 6C 03 00" - most likely magic number to positively identify a res file -- next 4 bytes give EOF/file size (20 EA 0D 00) - probably allow a check if recorded file size matches actual file -- next 4 bytes are empty -- next 12 bytes contain string "UNICORN 3.10" (55 4E 49 43 4F 52 4E 20 33 2E 31 30) - file format version(?) -- at position 118 is the user name as used in Purifier systems or "prime" if the file originates from an ÄKTA Prime system. Length up to 40 characters. (70 72 69 6D 65) - ----HEADER--- -The header contains entries of the recorded data. Entries are made up of the original file name = run name ("Manual Run 3" for ex.) and name of data series (1_UV for ex.). Additionally their position in the file and several offsets are recorded. The header ends with the last entry called "LogBook" (notice capital "B"). -- Entries start at position 686, first entry is either CONFIG or Methods -- Entries are 344 bytes - FORMAT of entries - - 8 bytes magic-id defining type of data (meta/sensor/aux etc). WARNING: If a file has been opened and resaved the 2nd last byte is incremented by one (see table at the end, ... 01 14 --> 02 14) - - 296 bytes (incl. padding) Name of data entry (CONFIG, METHOD, Logbook, 1_UV, UV1_280nm etc.) - - 4 bytes int, size of the data block - - 4 bytes int, offset to next data block (from meta to meta) - - 4 bytes int, adresse of the data block (including some metadata) - - 4 bytes int, offset from metadata to actual data - -> S. example below - - entries that deal with data generated by the machine during the run (UV, pressure etc.) are preceeded by hex "00 00 01 00 04 00 01 14" - - Last entry is called "LogBook" (notice capital B! LogBook only occurs once per file) preceeded by hex value "00 00 00 01 00 02 00 01 13" -The entries are followed by lots of padding and eventually the data blocks which hold the data. - -Example values: -sample1.res UV-entry (at 2366) -C8 A0 01 00 00 A2 01 00 20 92 03 00 F0 00 00 00 -----V1----- ----V2----- ----V3----- ----V4----- -V1 (C8 A0 01 00) signed int, 106696 is the size of the data block including metadata -V2 (00 A2 01 00) signed int, 107008 is the offset to next data block (from meta to meta) -V3 (20 92 03 00) signed int, 234016 is the begin of the data block including metadata -V4 (F0 00 00 00) signed int, 240 is the offset from V2 to actual begin of data - ----DATA_BLOCKS--- -There are different types of data blocks: -- Sensor data, marked with "06 00 02 00 01 00 4E 00" (adresse specified in header) -- Metadata (type1, generated during the run), marked with "06 00 06 00 01 00 4E 00" (adresse specified in header) -- Metadata (type2, generated before run), no offset, pure string data, no special marker - -Structure of sensor data -8 bytes per pair -4 bytes sig/int Accumulated volume, divide by 100 to obtain value in ml -4 bytes sig/int Sensor value, divide by 1000/100/10 depending on sensor type - -Structure of meta-data/type1 (Logbook, Fractions etc.) -180 bytes per pair/trio -8 bytes double float accumulated time (in minutes?) -8 bytes double float accumulated volume (in ml) -164 bytes string Logbook-event, Fraction number or "Waste" - -Structure of meta-data/type2 (pure meta-data like method used during run) -- size defined in header (but maybe off by 1 or two bytes!) -- pure string -- string encoding is windows cp1250 / variants of it, depending on installed system - -There are two logbooks per file. Logbook and LogBook (notice capital B in 2nd one). They contain similar but not exactly the same information. LogBook is always the last entry in a res-file. LogBook contains entries acc. to system time -- strings in format like this "Concentration 0 %B.09, 21:51:45, Method : , Result : C:\...\prime\2009Jun16no001.RES" -- entries are separated by 202 bytes from begin to begin - ----- -Magic bytes preceeding header entries: -- System data shares same id -- Fractions and LogBook/Logbook have the same/similar format but have different id -- Ids are consistent across (at least two) different systems (Prime/Purifier) -- Ids for Logbook, sensor data (UV/cond/conc/...), Injection marks and fractions are changed if a file is opened and resaved (2nd last byte is incremented by one: - Logbook ... 48 04 --> ... 49 04 - Sens. data ... 01 14 --> ... 02 14 - Inj. mark ... 46 04 --> ... 47 04 - Fractions ... 44 04 --> ... 45 04 - ----Magic-ids--- -The following magic_ids have been found and assigned so far: -AKTA PRIME -HEX VALUE String -00 00 01 00 02 00 01 00 CONFIG -00 00 01 00 02 00 04 02 METHODINFO -00 00 01 00 02 00 03 22 CreationNotes = Program / plain text -00 00 01 00 04 00 48 04 Logbook -00 00 01 00 04 00 01 14 UV -00 00 01 00 04 00 01 14 Cond -00 00 01 00 04 00 01 14 pH -00 00 01 00 04 00 01 14 Pressure -00 00 01 00 04 00 01 14 Temp -00 00 01 00 04 00 01 14 Conc -00 00 01 00 04 00 44 04 Fractions -00 00 01 00 02 00 50 03 1 -00 00 01 00 02 00 01 13 LogBook - -AKTA PURIFIER -HEX VALUE String -00 00 01 00 02 00 01 02 Methods -00 00 01 00 02 00 07 22 MethodHistory -00 00 01 00 02 00 02 12 DOCUMENT -00 00 01 00 02 00 03 22 CreationNotes -00 00 01 00 02 00 55 22 StrategyInformation -00 00 01 00 02 00 10 22 MethodStrategyNotes -00 00 01 00 02 00 01 00 Methods Signatures -00 00 01 00 02 00 01 00 CONFIG -00 00 01 00 02 00 01 00 CALIB -00 00 01 00 02 00 04 02 METHODINFO -00 00 01 00 02 00 10 22 ResultStrategyNotes -00 00 01 00 04 00 48 04 Logbook -00 00 01 00 04 00 01 14 UV1_280nm -00 00 01 00 04 00 01 14 UV2_254nm -00 00 01 00 04 00 01 14 UV3_0nm -00 00 01 00 04 00 01 14 Cond -00 00 01 00 04 00 01 14 Cond% -00 00 01 00 04 00 01 14 Conc -00 00 01 00 04 00 01 14 Pressure -00 00 01 00 04 00 01 14 Flow -00 00 01 00 04 00 01 14 Temp -00 00 01 00 04 00 01 14 AuxIn1 -00 00 01 00 04 00 01 14 AuxOut1 -00 00 01 00 04 00 01 14 P960_Press -00 00 01 00 04 00 01 14 P960_Flow -00 00 01 00 04 00 46 04 Inject -00 00 01 00 02 00 01 13 LogBook diff --git a/pycorn/docs/USAGE_pycorn-bin.txt b/pycorn/docs/USAGE_pycorn-bin.txt deleted file mode 100644 index c3fad57..0000000 --- a/pycorn/docs/USAGE_pycorn-bin.txt +++ /dev/null @@ -1,84 +0,0 @@ -How to use PyCORN - -PyCORN may be used either via the pycorn-bin.py-script or imported as a module in your scripts (see USAGE_pycorn_module.txt). - -pycorn-bin.py: --------------- -The default installation places pycorn-bin.py in the python/scripts-folder and therefor ready-to-use on most platforms. This script re-implements most of the features of the original pycorn.py-script. Usage is very similar, as only a few paramters have changed. Data from UNICORN6 zip-bundles may also be plotted or extracted (experimental). - - -usage: pycorn-bin.py [-h] [-c] [-n] [-i #] [-r #] [-t] [-e] [-p] - [--no_fractions] [--xmin #] [--xmax #] [--par1 PAR1] - [--par2 PAR2] - [-f {svg,svgz,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf -}] - [-d DPI] [-u] [--version] - .res [.res ...] - -Extract data from UNICORN .res files to .csv/.txt and plot them (matplotlib -required) - -positional arguments: - .res Input .res file(s) - -optional arguments: - -h, --help show this help message and exit - -c, --check Perform simple check if file is supported - -n, --info Display entries in header - -i #, --inject # Set injection number # as zero retention, use -t to - find injection points - -r #, --reduce # Write/Plot only every n sample - -t, --points Display injection points - -u, --user Show stored user name - --version show program's version number and exit - -Extracting: - Options for writing csv/txt files - - -e {csv,xlsx}, --extract {csv,xlsx} - Write data to csv or xlsx file for supported data - blocks - -Plotting: - Options for plotting - - -p, --plot Plot curves - --no_fractions Disable plotting of fractions - --xmin # Lower bound on the x-axis - --xmax # Upper bound on the x-axis - --par1 PAR1 Data for 2nd y-axis (Default=Cond) - --par2 PAR2 Data for 3rd y-axis (Default=None) - -f {svg,svgz,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf}, --format {svg,svg -z,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf} - File format of plot files (default: pdf) - -d DPI, --dpi DPI DPI (dots per inch) for raster images (png, jpg, - etc.). Default is 300. - -Notes: -By default pycorn-bin.py will plot from first to last fraction, as that is usually the interesting part. If no fractions are present in the run then from beginning to end. To override this behaviour you can use the (both) optional --xmin/--xmax switches to specify beginning and end of the plot. - -Examples: -Show user who ran method: -pycorn-bin.py -u input.res - -Show injection points: -pycorn-bin.py -t input.res - -Extract data to csv files: -pycorn-bin.py -e csv input.res - - -Extract data to xlsx-file: -pycorn-bin.py -e xlsx input.res - -Plot all data: -pycorn-bin.py -p input.res - -Extract/plot data and adjust retention volume to injection point 1 (counting starts at 0!): -pycorn-bin.py -p -e -i 1 input.res - -Plot every third value: -pycorn-bin.py -p -r 3 input.res - -Plot from 100 to 200ml: -pycorn-bin.py -p --xmin 100 --xmax 200 input.res \ No newline at end of file diff --git a/pycorn/docs/USAGE_pycorn_module.txt b/pycorn/docs/USAGE_pycorn_module.txt deleted file mode 100644 index 46a0d0d..0000000 --- a/pycorn/docs/USAGE_pycorn_module.txt +++ /dev/null @@ -1,34 +0,0 @@ -Using the pycorn module: - -# Importing the module -from pycorn import pc_res3 - -# Create an instance of the pycorn object, there are a couple of options that can be specified: -# file_name = file name of the res-file that you want to load -# reduce = integer to only read every n sample (similar to the option found in UNICORN during export to asc) -# inj_sel = which injection point to use as zero-rentention. By default the last injection point is used (same as in UNICORN) - -# Create the instance using default options -my_res_file = pc_res3("sample1.res") - -# Parse the file -my_res_file.load() - -# Show available data -print(list(my_res_file.keys())) - ->>>[u'CreationNotes', u'Logbook', u'UV', u'Cond', u'pH', u'Pressure', u'Temp', u'Conc', u'Fractions'] - -# The above list is your key to access the data inside the file -# my_res_file[key][value] value can be: -# data: contains the actual data, either pure text or a list with x/y-pairs as tuples -# unit: the unit for this data block (mAu, ms/cm etc.) -# run_name: an internal name (like "Manual Run 8") - -# For example to read-out the the unit for the UV-block: -my_res_file['UV']['unit'] - -# To read the actual UV-data: -x = my_res_file['UV']['data'] -print(x[0:3]) ->>>[(0.0, -9.22), (0.06, -0.007), (0.13, -0.004)] diff --git a/setup.py b/setup.py deleted file mode 100644 index 616f3d0..0000000 --- a/setup.py +++ /dev/null @@ -1,28 +0,0 @@ -#!/usr/bin/env python -try: - from setuptools import setup -except ImportError: - print("setuptools not found, falling back to distutils") - from distutils.core import setup - -setup( - name='pycorn', - version='0.18', - author='Yasar L. Ahmed', - packages=['pycorn'], - extras_require = {'plotting': ["matplotlib"], 'xlsx-output': ['xlsxwriter']}, - scripts=['examplescripts/pycorn-bin.py'], - platforms=['Linux', 'Windows', 'MacOSX'], - zip_safe=False, - classifiers=["License :: OSI Approved :: GNU General Public License v2 (GPLv2)", - "Environment :: Console", - "Intended Audience :: Science/Research", - "Programming Language :: Python", - "Programming Language :: Python :: 2.7", - "Programming Language :: Python :: 3.4",], - package_data={'pycorn': ['docs/*.*']}, - license='GNU General Public License v2 (GPLv2)', - description='A script to extract data from UNICORN result (res) files', - long_description=open('README.rst').read(), - url='https://github.com/pyahmed/PyCORN', -) From 4cf693fd5e3471e9ccfe0e8e33d44bf65baa82e2 Mon Sep 17 00:00:00 2001 From: aretasg Date: Sat, 23 Feb 2019 14:23:55 +0000 Subject: [PATCH 2/4] modified original repo to include the script in examplescripts --- README.md | 22 - README.rst | 52 ++ examplescripts/pycorn-bin.py | 390 +++++++++++++++ .../res_to_png.py | 3 - pycorn/__init__.py | 1 + pycorn/docs/CHANGES.txt | 58 +++ pycorn/docs/LICENSE.txt | 339 +++++++++++++ pycorn/docs/RES_files_layout.txt | 132 +++++ pycorn/docs/USAGE_pycorn-bin.txt | 84 ++++ pycorn/docs/USAGE_pycorn_module.txt | 34 ++ pycorn/docs/USAGE_res_to_png.txt | 22 + pycorn/pycorn.py | 453 ++++++++++++++++++ setup.py | 28 ++ 13 files changed, 1593 insertions(+), 25 deletions(-) delete mode 100644 README.md create mode 100644 README.rst create mode 100644 examplescripts/pycorn-bin.py rename convert_res.py => examplescripts/res_to_png.py (99%) create mode 100644 pycorn/__init__.py create mode 100644 pycorn/docs/CHANGES.txt create mode 100644 pycorn/docs/LICENSE.txt create mode 100644 pycorn/docs/RES_files_layout.txt create mode 100644 pycorn/docs/USAGE_pycorn-bin.txt create mode 100644 pycorn/docs/USAGE_pycorn_module.txt create mode 100644 pycorn/docs/USAGE_res_to_png.txt create mode 100644 pycorn/pycorn.py create mode 100644 setup.py diff --git a/README.md b/README.md deleted file mode 100644 index 6d0be27..0000000 --- a/README.md +++ /dev/null @@ -1,22 +0,0 @@ -# Convert .res files using PyCORN (adapted to work with pyinstaller) - -## Requirments - -* matplotlib - -## Features - -* convert_res.py is a modified PyCORN utility to generate .png plots from .res files -* It does not accept any arguments; -* When run converts every .res file in the same directory as the convert_res.py script. -* Works with PyInstaller allowing convert_res.py to be bundled and easily distrubuted to people not familiar with terminal/console. - -## Example usage - -``` -python convert_res.py -``` - -## Known issues - -On macOS when creating an executable using PyInstaller an error related to tkinter may be issued. Please refer to this [link](https://github.com/pyinstaller/pyinstaller/issues/3753) for a solution. diff --git a/README.rst b/README.rst new file mode 100644 index 0000000..d0c90eb --- /dev/null +++ b/README.rst @@ -0,0 +1,52 @@ +====== +PyCORN +====== + +A script to extract data from UNICORN result (.res) files and plot them. + +.. image:: https://raw.githubusercontent.com/pyahmed/PyCORN/master/samples/sample1_2009Jun16no001_plot.jpg + +A script extract data from .res (results) files generated by UNICORN Chromatography software supplied with AKTA Systems. This script will find all data blocks, extract the data and write out csv-files. If you have matplotlib installed it will also plot all the curves including fractions if present. Plots can be saved in any format supported by matplotlib (default is pdf). Alternatively you may import pycorn into your script and access the data inside res-files. + +---- + +News +---- +PyCORN-WEB launched: +PyCORN is now available as a web-service. Just drop your res/zip file, get a preview of the plot (generated with plotly) - adjust as needed and download a high-quality PNG file. No need to open a terminal, no Python installation etc required :-) + +visit: http://pycornweb.appspot.com + +======= + +v0.19 released: + +- FIXED: Injection points not recognized properly (see https://github.com/pyahmed/PyCORN/issues/12) + + +Installation +------------ +- pip install pycorn + + +Known issues +------------ +- See https://github.com/pyahmed/PyCORN/issues + + +Requirements +------------ +- Python 2.7 or 3.x (Tested on Linux / Windows 7 / Mac OSX) +- optional: matplotlib (for plotting) +- optional: xlsxwriter (for xlsx-output) + +Usage +----- +- See pycorn/docs/USAGE_pycorn-bin.txt if you want to extract/plot data directly +- See pycorn/docs/USAGE_pycorn_module.txt if you want to import it into your script +- See pycorn/docs/USAGE_res_to_png.txt if you want to create a single executable using PyInstaller for generation of .png plots from .res files + + +License +------- +- GPLv2 see docs/LICENSE.txt diff --git a/examplescripts/pycorn-bin.py b/examplescripts/pycorn-bin.py new file mode 100644 index 0000000..0b0b56f --- /dev/null +++ b/examplescripts/pycorn-bin.py @@ -0,0 +1,390 @@ +#!/usr/bin/env python +# -*- coding: utf-8 -*- +''' +PyCORN - script to extract data from .res (results) files generated +by UNICORN Chromatography software supplied with ÄKTA Systems +(c)2014-2016 - Yasar L. Ahmed +v0.18 +''' + +import argparse +from pycorn import pc_res3 +from pycorn import pc_uni6 + +try: + from mpl_toolkits.axes_grid1 import host_subplot + from matplotlib.ticker import AutoMinorLocator + import mpl_toolkits.axisartist as AA + import matplotlib.pyplot as plt + plotting = True +except: + ImportError + print("WARNING: Matplotlib not found - Plotting disabled!") + plotting = False + +try: + import xlsxwriter + xlsx = True +except: + ImportError + print("WARNING: xlsxwriter not found - xlsx-output disabled!") + xlsx = False + +pcscript_version = 0.14 + +parser = argparse.ArgumentParser( + description = "Extract data from UNICORN .res files to .csv/.txt and plot them (matplotlib required)", + epilog = "Make it so!") +parser.add_argument("-c", "--check", + help = "Perform simple check if file is supported", + action = "store_true") +parser.add_argument("-n", "--info", + help = "Display entries in header", + action = "store_true") +parser.add_argument("-i", "--inject", type = int, default = None, + help = "Set injection number # as zero retention, use -t to find injection points", + metavar="#") +parser.add_argument("-r", "--reduce", type = int, default = 1, + help = "Write/Plot only every n sample", + metavar="#") +parser.add_argument("-t", "--points", + help = "Display injection points", + action = "store_true") + +group0 = parser.add_argument_group('Extracting', 'Options for writing csv/txt files') +group0.add_argument("-e", "--extract", type=str, choices=['csv','xlsx'], + help = "Write data to csv or xlsx file for supported data blocks") + +group1 = parser.add_argument_group('Plotting', 'Options for plotting') +group1.add_argument("-p", "--plot", + help = 'Plot curves', + action = "store_true") +group1.add_argument("--no_fractions", + help="Disable plotting of fractions", + action = "store_true") +group1.add_argument("--no_inject", + help="Disable plotting of inject marker(s)", + action = "store_true") +group1.add_argument("--no_legend", + help="Disable legend for plot", + action = "store_true") +group1.add_argument("--no_title", + help="Disable title for plot", + action = "store_true") +group1.add_argument("--xmin", type = float, default=None, + help="Lower bound on the x-axis", + metavar="#") +group1.add_argument("--xmax", type = float, default=None, + help="Upper bound on the x-axis", + metavar="#") +group1.add_argument("--par1", type = str, default='Cond', + help="Data for 2nd y-axis (Default=Cond), to disable 2nd y-axis, use --par1 None") +group1.add_argument("--par2", type = str, default=None, + help="Data for 3rd y-axis (Default=None)") +group1.add_argument('-f', '--format', type = str, + choices=['svg','svgz','tif','tiff','jpg','jpeg', + 'png','ps','eps','raw','rgba','pdf','pgf'], + default = 'pdf', + help = "File format of plot files (default: pdf)") +group1.add_argument('-d', '--dpi', default=300, type=int, + help="DPI (dots per inch) for raster images (png, jpg, etc.). Default is 300.") +parser.add_argument("-u", "--user", + help = "Show stored user name", + action = "store_true") +parser.add_argument('--version', action='version', version=str(pcscript_version)) +parser.add_argument("inp_res", + help="Input .res file(s)", + nargs='+', + metavar=".res") +#args.no_inject +args = parser.parse_args() + +def mapper(min_val, max_val, perc): + ''' + calculate relative position in delta min/max + ''' + x = abs(max_val - min_val) * perc + if min_val < 0: + return (x - abs(min_val)) + else: + return (x + min_val) + + +def expander(min_val, max_val, perc): + ''' + expand -/+ direction of two values by a percentage of their delta + ''' + delta = abs(max_val - min_val) + x = delta * perc + return (min_val - x, max_val + x) + + +def xy_data(inp): + ''' + Takes a data block and returns two lists with x- and y-data + ''' + x_data = [x[0] for x in inp] + y_data = [x[1] for x in inp] + return x_data, y_data + + +def uvdata(inp): + ''' + helps in finding the useful data + ''' + UV_blocks = [i for i in inp if i.startswith('UV') or i.endswith('nm')] + for i in UV_blocks: + if i.endswith("_0nm"): + UV_blocks.remove(i) + + +def smartscale(inp): + ''' + input is the entire fdata block + checks user input/fractions to determine scaling of x/y-axis + returns min/max for x/y + ''' + UV_blocks = [i for i in inp.keys() if i.startswith('UV') and not i.endswith('_0nm')] + uv1_data = inp[UV_blocks[0]]['data'] + uv1_x, uv1_y = xy_data(uv1_data) + try: + uv2_data = inp[UV_blocks[1]]['data'] + uv2_x, uv2_y = xy_data(uv2_data) + uv3_data = inp[UV_blocks[2]]['data'] + uv3_x, uv3_y = xy_data(uv3_data) + except: + KeyError + uv2_data = None + uv3_data = None + try: + frac_data = inp['Fractions']['data'] + frac_x, frac_y = xy_data(frac_data) + frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] + frac_delta.append(frac_delta[-1]) + except: + KeyError + frac_data = None + if args.xmin != None: + plot_x_min = args.xmin + else: + if frac_data: + plot_x_min = frac_data[0][0] + else: + plot_x_min = uv1_x[0] + if args.xmax: + plot_x_max = args.xmax + else: + if frac_data: + plot_x_max = frac_data[-1][0] + frac_delta[-1]*2 # recheck + else: + plot_x_max = uv1_x[-1] + if plot_x_min > plot_x_max: + print("Warning: xmin bigger than xmax - adjusting...") + plot_x_min = uv1_x[0] + if plot_x_max < plot_x_min: + print("Warning: xmax smaller than xmin - adjusting...") + plot_x_max = uv1_x[-1] + # optimize y_scaling + min_y_values = [] + max_y_values = [] + for i in UV_blocks: + tmp_x, tmp_y = xy_data(inp[i]['data']) + range_min_lst = [abs(a - plot_x_min) for a in tmp_x] + range_min_idx = range_min_lst.index(min(range_min_lst)) + range_max_lst = [abs(a - plot_x_max) for a in tmp_x] + range_max_idx = range_max_lst.index(min(range_max_lst)) + values_in_range = tmp_y[range_min_idx:range_max_idx] + min_y_values.append(min(values_in_range)) + max_y_values.append(max(values_in_range)) + plot_y_min_tmp = min(min_y_values) + plot_y_max_tmp = max(max_y_values) + plot_y_min, plot_y_max = expander(plot_y_min_tmp, plot_y_max_tmp, 0.085) + return plot_x_min, plot_x_max, plot_y_min, plot_y_max + +def plotterX(inp,fname): + plot_x_min, plot_x_max, plot_y_min, plot_y_max = smartscale(inp) + host = host_subplot(111, axes_class=AA.Axes) + host.set_xlabel("Elution volume (ml)") + host.set_ylabel("Absorbance (mAu)") + host.set_xlim(plot_x_min, plot_x_max) + host.set_ylim(plot_y_min, plot_y_max) + for i in inp.keys(): + if i.startswith('UV') and not i.endswith('_0nm'): + x_dat, y_dat = xy_data(inp[i]['data']) + print("Plotting: " + inp[i]['data_name']) + stl = styles[i[:4]] + p0, = host.plot(x_dat, y_dat, label=inp[i]['data_name'], color=stl['color'], + ls=stl['ls'], lw=stl['lw'],alpha=stl['alpha']) + if args.par1 == 'None': + args.par1 = None + if args.par1: + try: + par1_inp = args.par1 + par1 = host.twinx() + par1_data = inp[par1_inp] + stl = styles[par1_inp[:4]] + par1.set_ylabel(par1_data['data_name'] + " (" + par1_data['unit'] + ")", color=stl['color']) + x_dat_p1, y_dat_p1 = xy_data(par1_data['data']) + p1_ymin, p1_ymax = expander(min(y_dat_p1), max(y_dat_p1), 0.085) + par1.set_ylim(p1_ymin, p1_ymax) + print("Plotting: " + par1_data['data_name']) + p1, = par1.plot(x_dat_p1, y_dat_p1, label=par1_data['data_name'], + color=stl['color'], ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) + except: + KeyError + if par1_inp != None: + print("Warning: Data block chosen for par1 does not exist!") + if args.par2: + try: + par2_inp = args.par2 + par2 = host.twinx() + offset = 60 + new_fixed_axis = par2.get_grid_helper().new_fixed_axis + par2.axis["right"] = new_fixed_axis(loc="right", axes=par2, offset=(offset, 0)) + par2.axis["right"].toggle(all=True) + par2_data = inp[par2_inp] + stl = styles[par2_inp[:4]] + par2.set_ylabel(par2_data['data_name'] + " (" + par2_data['unit'] + ")", color=stl['color']) + x_dat_p2, y_dat_p2 = xy_data(par2_data['data']) + p2_ymin, p2_ymax = expander(min(y_dat_p2), max(y_dat_p2), 0.075) + par2.set_ylim(p2_ymin, p2_ymax) + print("Plotting: " + par2_data['data_name']) + p2, = par2.plot(x_dat_p2, y_dat_p2, label=par2_data['data_name'], + color=stl['color'],ls=stl['ls'], lw=stl['lw'], alpha=stl['alpha']) + except: + KeyError + if par2_inp != None: + print("Warning: Data block chosen for par2 does not exist!") + if not args.no_fractions: + try: + frac_data = inp['Fractions']['data'] + frac_x, frac_y = xy_data(frac_data) + frac_delta = [abs(a - b) for a, b in zip(frac_x, frac_x[1:])] + frac_delta.append(frac_delta[-1]) + frac_y_pos = mapper(host.get_ylim()[0], host.get_ylim()[1], 0.015) + for i in frac_data: + host.axvline(x=i[0], ymin=0.065, ymax=0.0, color='r', linewidth=0.85) + host.annotate(str(i[1]), xy=(i[0] + frac_delta[frac_data.index(i)] * 0.55, frac_y_pos), + horizontalalignment='center', verticalalignment='bottom', size=8, rotation=90) + except: + KeyError + if inp.inject_vol != 0.0: + injections = inp.injection_points + host.axvline(x=0, ymin=0.10, ymax=0.0, color='#FF3292', + ls ='-', marker='v', markevery=2, linewidth=1.5, alpha=0.85, label='Inject') + host.set_xlim(plot_x_min, plot_x_max) + if not args.no_legend: + host.legend(fontsize=8, fancybox=True, labelspacing=0.4, loc='upper right', numpoints=1) + host.xaxis.set_minor_locator(AutoMinorLocator()) + host.yaxis.set_minor_locator(AutoMinorLocator()) + if not args.no_title: + plt.title(fname, loc='left', size=9) + plot_file = fname[:-4] + "_" + inp.run_name + "_plot." + args.format + plt.savefig(plot_file, bbox_inches='tight', dpi=args.dpi) + print("Plot saved to: " + plot_file) + plt.clf() + +def data_writer1(fname, inp): + ''' + writes sensor/run-data to csv-files + ''' + for i in inp.keys(): + print("Writing: " + inp[i]['data_name']) + outfile_base = fname[:-4] + "_" + inp.run_name + "_" + inp[i]['data_name'] + type = inp[i]['data_type'] + if type == 'meta': + data = inp[i]['data'] + data_to_write = data.encode('utf-8') + ext = '.txt' + sep = '\t' + with open(outfile_base + ext, 'wb') as fout: + fout.write(data_to_write) + else: + x_dat,y_dat = xy_data(inp[i]['data']) + ext = '.csv' + sep = ',' + with open(outfile_base + ext, 'wb') as fout: + for x,y in zip(x_dat,y_dat): + dp = str(x) + sep + str(y) + str('\r\n') + data_to_write = dp.encode('utf-8') + fout.write(data_to_write) + +def generate_xls(inp, fname): + ''' + Input = pycorn object + output = xlsx file + ''' + xls_filename = fname[:-4] + "_" + inp.run_name + ".xlsx" + workbook = xlsxwriter.Workbook(xls_filename) + worksheet = workbook.add_worksheet() + writable_blocks = [inp.Fractions_id, inp.Fractions_id2, inp.SensData_id, inp.SensData_id2] + d_list = [] + for i in inp.keys(): + if inp[i]['magic_id'] in writable_blocks: + d_list.append(i) + for i in d_list: + dat = inp[i]['data'] + try: + unit = inp[i]['unit'] + except: + KeyError + unit = 'Fraction' + header1 = (inp[i]['data_name'], '') + header2 = ('ml', unit) + dat.insert(0, header1) + dat.insert(1, header2) + row = 0 + col = d_list.index(i) *2 + print("Writing: " + i) + for x_val, y_val in (dat): + worksheet.write(row, col, x_val) + worksheet.write(row, col + 1, y_val) + row += 1 + workbook.close() + print("Data written to: " + xls_filename) + + +styles = {'UV':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV1_':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV2_':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, +'UV3_':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, +'UV 1':{'color': '#1919FF', 'lw': 1.6, 'ls': "-", 'alpha':1.0}, +'UV 2':{'color': '#e51616', 'lw': 1.4, 'ls': "-", 'alpha':1.0}, +'UV 3':{'color': '#c73de6', 'lw': 1.2, 'ls': "-", 'alpha':1.0}, +'Cond':{'color': '#FF7C29', 'lw': 1.4, 'ls': "-", 'alpha':0.75}, +'Conc':{'color': '#0F990F', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'Pres':{'color': '#C0CBBA', 'lw': 1.0, 'ls': "-", 'alpha':0.50}, +'Temp':{'color': '#b29375', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'Inje':{'color': '#d56d9d', 'lw': 1.0, 'ls': "-", 'alpha':0.75}, +'pH':{'color': '#0C7F7F', 'lw': 1.0, 'ls': "-", 'alpha':0.75},} + + +def main2(): + for fname in args.inp_res: + if args.inject == None: + args.inject = -1 + if (fname[-3:]).lower() == "zip": + fdata = pc_uni6(fname) + fdata.load() + fdata.xml_parse() + fdata.clean_up() + if (fname[-3:]).lower() == "res": + fdata = pc_res3(fname, reduce = args.reduce, inj_sel=args.inject) + fdata.load() + if args.extract == 'csv': + data_writer1(fname, fdata) + if args.extract == 'xlsx' and xlsx == True: + generate_xls(fdata, fname) + if args.check: + fdata.input_check(show=True) + if args.info: + fdata.showheader() + if args.points: + fdata.inject_det(show=True) + if args.user: + user = fdata.get_user() + print("User: " + user) + if args.plot and plotting: + plotterX(fdata, fname) + +main2() diff --git a/convert_res.py b/examplescripts/res_to_png.py similarity index 99% rename from convert_res.py rename to examplescripts/res_to_png.py index 7e6eb2f..7ea53d9 100644 --- a/convert_res.py +++ b/examplescripts/res_to_png.py @@ -811,9 +811,6 @@ def generate_xls(inp, fname): def main2(): - # path = os.path.abspath(__file__) - # path, file = os.path.split(path) - # determine if application is a script file or frozen exe if getattr(sys, 'frozen', False): application_path = os.path.dirname(sys.executable) diff --git a/pycorn/__init__.py b/pycorn/__init__.py new file mode 100644 index 0000000..9a3bcfa --- /dev/null +++ b/pycorn/__init__.py @@ -0,0 +1 @@ +from .pycorn import * diff --git a/pycorn/docs/CHANGES.txt b/pycorn/docs/CHANGES.txt new file mode 100644 index 0000000..13642ce --- /dev/null +++ b/pycorn/docs/CHANGES.txt @@ -0,0 +1,58 @@ +v0.18 +====== +- FIXED: xmin being ignored when 0 +- FIXED: Files with capitalised name ending are not loaded + +v0.17 +====== +- Added experimental support for extracting and plotting UNICORN6 zip bundles + +v0.16b +====== +- Fixed line ending on non-Windows setups + +v0.15 +====== +- Added option to disable title for plot +- Added option to disable plotting inject marks +- Added option to disable legend + +v0.14 +====== +- Inject mark is also plotted +- xlsx output added (requires xlsxwriter) +- Fixed par1-error when selecting None +- Fixed par1/2-error when selecting data blocks with longer data name +- Minor changes & fixes +- Included Docs + +v0.13 +====== +- Conversion to of PyCORN to class-structure, allows using PyCORN in other scripts (by Wendell Smith) +- Plots are now UV + user selectable 2nd/3rd data block (2nd y-axis is Conductivity by default) +- Made some changes to adapt for PyPI +- Installation should place pycorn-bin.py in Python/Scripts-folder + +v0.12 +====== +- Logbook is extracted and written to txt-file +- Some parts rewritten +- Fractions are also plotted +- Improved scaling of y-axis (still not perfect) +- Option to set start/end-point for plotting +- Handles files that have been analyzed and re-saved + + + +v0.11 +====== +- changed data structure (now mostly dicts) +- made plotting independent of writing csv/txt files +- all plots contain (if present) fractions +- x-axis scaling is based on first and last fraction +- plots can be saved now in all matplotlib-supported formats (default: pdf) + + +v0.1 +====== +- Initial release diff --git a/pycorn/docs/LICENSE.txt b/pycorn/docs/LICENSE.txt new file mode 100644 index 0000000..d7f1051 --- /dev/null +++ b/pycorn/docs/LICENSE.txt @@ -0,0 +1,339 @@ +GNU GENERAL PUBLIC LICENSE + Version 2, June 1991 + + Copyright (C) 1989, 1991 Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The licenses for most software are designed to take away your +freedom to share and change it. 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See the + GNU General Public License for more details. + + You should have received a copy of the GNU General Public License along + with this program; if not, write to the Free Software Foundation, Inc., + 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. + +Also add information on how to contact you by electronic and paper mail. + +If the program is interactive, make it output a short notice like this +when it starts in an interactive mode: + + Gnomovision version 69, Copyright (C) year name of author + Gnomovision comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, the commands you use may +be called something other than `show w' and `show c'; they could even be +mouse-clicks or menu items--whatever suits your program. + +You should also get your employer (if you work as a programmer) or your +school, if any, to sign a "copyright disclaimer" for the program, if +necessary. Here is a sample; alter the names: + + Yoyodyne, Inc., hereby disclaims all copyright interest in the program + `Gnomovision' (which makes passes at compilers) written by James Hacker. + + {signature of Ty Coon}, 1 April 1989 + Ty Coon, President of Vice + +This General Public License does not permit incorporating your program into +proprietary programs. If your program is a subroutine library, you may +consider it more useful to permit linking proprietary applications with the +library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. diff --git a/pycorn/docs/RES_files_layout.txt b/pycorn/docs/RES_files_layout.txt new file mode 100644 index 0000000..33cdfe5 --- /dev/null +++ b/pycorn/docs/RES_files_layout.txt @@ -0,0 +1,132 @@ +UNICORN result files +==================== + +UNICORN is a control/evaluation software supplied with ÄKTA chromatography systems from GE Healthcare. Every chromatography run generates a result file (res-file), which is a binary file containing metadata about the run and data retrieved from various sensors in the chromatography system. Common sensors included in most ÄKTA-Systems cover UV-absorption, pH, conductivity, system pressure etc. + +The documentation supplied here is the result of reverse-engineering a limited number of such files obtained from ÄKTA Prime and ÄKTA Purifier systems. Different versions (especially newer ones) of UNICORN may generate files with different layout/encoding. + +General layout (s. samples/sample1.res) +-------------------- +START --> HEADER --> DATA_BLOCKS +To follow along - open sample1.res (under samples/) in a hex-viewer/editor. Hex numbers given in parenthesis are from the sample1.res. Padding bytes may not be explicitly described throughout this document. + +---START--- +Res-files start with a few check/info bytes: +- first 16 bytes are "11 47 11 47 18 00 00 00 B0 02 00 00 20 6C 03 00" + most likely magic number to positively identify a res file +- next 4 bytes give EOF/file size (20 EA 0D 00) + probably allow a check if recorded file size matches actual file +- next 4 bytes are empty +- next 12 bytes contain string "UNICORN 3.10" (55 4E 49 43 4F 52 4E 20 33 2E 31 30) + file format version(?) +- at position 118 is the user name as used in Purifier systems or "prime" if the file originates from an ÄKTA Prime system. Length up to 40 characters. (70 72 69 6D 65) + +---HEADER--- +The header contains entries of the recorded data. Entries are made up of the original file name = run name ("Manual Run 3" for ex.) and name of data series (1_UV for ex.). Additionally their position in the file and several offsets are recorded. The header ends with the last entry called "LogBook" (notice capital "B"). +- Entries start at position 686, first entry is either CONFIG or Methods +- Entries are 344 bytes + FORMAT of entries + - 8 bytes magic-id defining type of data (meta/sensor/aux etc). WARNING: If a file has been opened and resaved the 2nd last byte is incremented by one (see table at the end, ... 01 14 --> 02 14) + - 296 bytes (incl. padding) Name of data entry (CONFIG, METHOD, Logbook, 1_UV, UV1_280nm etc.) + - 4 bytes int, size of the data block + - 4 bytes int, offset to next data block (from meta to meta) + - 4 bytes int, adresse of the data block (including some metadata) + - 4 bytes int, offset from metadata to actual data + -> S. example below + - entries that deal with data generated by the machine during the run (UV, pressure etc.) are preceeded by hex "00 00 01 00 04 00 01 14" + - Last entry is called "LogBook" (notice capital B! LogBook only occurs once per file) preceeded by hex value "00 00 00 01 00 02 00 01 13" +The entries are followed by lots of padding and eventually the data blocks which hold the data. + +Example values: +sample1.res UV-entry (at 2366) +C8 A0 01 00 00 A2 01 00 20 92 03 00 F0 00 00 00 +----V1----- ----V2----- ----V3----- ----V4----- +V1 (C8 A0 01 00) signed int, 106696 is the size of the data block including metadata +V2 (00 A2 01 00) signed int, 107008 is the offset to next data block (from meta to meta) +V3 (20 92 03 00) signed int, 234016 is the begin of the data block including metadata +V4 (F0 00 00 00) signed int, 240 is the offset from V2 to actual begin of data + +---DATA_BLOCKS--- +There are different types of data blocks: +- Sensor data, marked with "06 00 02 00 01 00 4E 00" (adresse specified in header) +- Metadata (type1, generated during the run), marked with "06 00 06 00 01 00 4E 00" (adresse specified in header) +- Metadata (type2, generated before run), no offset, pure string data, no special marker + +Structure of sensor data +8 bytes per pair +4 bytes sig/int Accumulated volume, divide by 100 to obtain value in ml +4 bytes sig/int Sensor value, divide by 1000/100/10 depending on sensor type + +Structure of meta-data/type1 (Logbook, Fractions etc.) +180 bytes per pair/trio +8 bytes double float accumulated time (in minutes?) +8 bytes double float accumulated volume (in ml) +164 bytes string Logbook-event, Fraction number or "Waste" + +Structure of meta-data/type2 (pure meta-data like method used during run) +- size defined in header (but maybe off by 1 or two bytes!) +- pure string +- string encoding is windows cp1250 / variants of it, depending on installed system + +There are two logbooks per file. Logbook and LogBook (notice capital B in 2nd one). They contain similar but not exactly the same information. LogBook is always the last entry in a res-file. LogBook contains entries acc. to system time +- strings in format like this "Concentration 0 %B.09, 21:51:45, Method : , Result : C:\...\prime\2009Jun16no001.RES" +- entries are separated by 202 bytes from begin to begin + +---- +Magic bytes preceeding header entries: +- System data shares same id +- Fractions and LogBook/Logbook have the same/similar format but have different id +- Ids are consistent across (at least two) different systems (Prime/Purifier) +- Ids for Logbook, sensor data (UV/cond/conc/...), Injection marks and fractions are changed if a file is opened and resaved (2nd last byte is incremented by one: + Logbook ... 48 04 --> ... 49 04 + Sens. data ... 01 14 --> ... 02 14 + Inj. mark ... 46 04 --> ... 47 04 + Fractions ... 44 04 --> ... 45 04 + +---Magic-ids--- +The following magic_ids have been found and assigned so far: +AKTA PRIME +HEX VALUE String +00 00 01 00 02 00 01 00 CONFIG +00 00 01 00 02 00 04 02 METHODINFO +00 00 01 00 02 00 03 22 CreationNotes = Program / plain text +00 00 01 00 04 00 48 04 Logbook +00 00 01 00 04 00 01 14 UV +00 00 01 00 04 00 01 14 Cond +00 00 01 00 04 00 01 14 pH +00 00 01 00 04 00 01 14 Pressure +00 00 01 00 04 00 01 14 Temp +00 00 01 00 04 00 01 14 Conc +00 00 01 00 04 00 44 04 Fractions +00 00 01 00 02 00 50 03 1 +00 00 01 00 02 00 01 13 LogBook + +AKTA PURIFIER +HEX VALUE String +00 00 01 00 02 00 01 02 Methods +00 00 01 00 02 00 07 22 MethodHistory +00 00 01 00 02 00 02 12 DOCUMENT +00 00 01 00 02 00 03 22 CreationNotes +00 00 01 00 02 00 55 22 StrategyInformation +00 00 01 00 02 00 10 22 MethodStrategyNotes +00 00 01 00 02 00 01 00 Methods Signatures +00 00 01 00 02 00 01 00 CONFIG +00 00 01 00 02 00 01 00 CALIB +00 00 01 00 02 00 04 02 METHODINFO +00 00 01 00 02 00 10 22 ResultStrategyNotes +00 00 01 00 04 00 48 04 Logbook +00 00 01 00 04 00 01 14 UV1_280nm +00 00 01 00 04 00 01 14 UV2_254nm +00 00 01 00 04 00 01 14 UV3_0nm +00 00 01 00 04 00 01 14 Cond +00 00 01 00 04 00 01 14 Cond% +00 00 01 00 04 00 01 14 Conc +00 00 01 00 04 00 01 14 Pressure +00 00 01 00 04 00 01 14 Flow +00 00 01 00 04 00 01 14 Temp +00 00 01 00 04 00 01 14 AuxIn1 +00 00 01 00 04 00 01 14 AuxOut1 +00 00 01 00 04 00 01 14 P960_Press +00 00 01 00 04 00 01 14 P960_Flow +00 00 01 00 04 00 46 04 Inject +00 00 01 00 02 00 01 13 LogBook diff --git a/pycorn/docs/USAGE_pycorn-bin.txt b/pycorn/docs/USAGE_pycorn-bin.txt new file mode 100644 index 0000000..c3fad57 --- /dev/null +++ b/pycorn/docs/USAGE_pycorn-bin.txt @@ -0,0 +1,84 @@ +How to use PyCORN + +PyCORN may be used either via the pycorn-bin.py-script or imported as a module in your scripts (see USAGE_pycorn_module.txt). + +pycorn-bin.py: +-------------- +The default installation places pycorn-bin.py in the python/scripts-folder and therefor ready-to-use on most platforms. This script re-implements most of the features of the original pycorn.py-script. Usage is very similar, as only a few paramters have changed. Data from UNICORN6 zip-bundles may also be plotted or extracted (experimental). + + +usage: pycorn-bin.py [-h] [-c] [-n] [-i #] [-r #] [-t] [-e] [-p] + [--no_fractions] [--xmin #] [--xmax #] [--par1 PAR1] + [--par2 PAR2] + [-f {svg,svgz,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf +}] + [-d DPI] [-u] [--version] + .res [.res ...] + +Extract data from UNICORN .res files to .csv/.txt and plot them (matplotlib +required) + +positional arguments: + .res Input .res file(s) + +optional arguments: + -h, --help show this help message and exit + -c, --check Perform simple check if file is supported + -n, --info Display entries in header + -i #, --inject # Set injection number # as zero retention, use -t to + find injection points + -r #, --reduce # Write/Plot only every n sample + -t, --points Display injection points + -u, --user Show stored user name + --version show program's version number and exit + +Extracting: + Options for writing csv/txt files + + -e {csv,xlsx}, --extract {csv,xlsx} + Write data to csv or xlsx file for supported data + blocks + +Plotting: + Options for plotting + + -p, --plot Plot curves + --no_fractions Disable plotting of fractions + --xmin # Lower bound on the x-axis + --xmax # Upper bound on the x-axis + --par1 PAR1 Data for 2nd y-axis (Default=Cond) + --par2 PAR2 Data for 3rd y-axis (Default=None) + -f {svg,svgz,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf}, --format {svg,svg +z,tif,tiff,jpg,jpeg,png,ps,eps,raw,rgba,pdf,pgf} + File format of plot files (default: pdf) + -d DPI, --dpi DPI DPI (dots per inch) for raster images (png, jpg, + etc.). Default is 300. + +Notes: +By default pycorn-bin.py will plot from first to last fraction, as that is usually the interesting part. If no fractions are present in the run then from beginning to end. To override this behaviour you can use the (both) optional --xmin/--xmax switches to specify beginning and end of the plot. + +Examples: +Show user who ran method: +pycorn-bin.py -u input.res + +Show injection points: +pycorn-bin.py -t input.res + +Extract data to csv files: +pycorn-bin.py -e csv input.res + + +Extract data to xlsx-file: +pycorn-bin.py -e xlsx input.res + +Plot all data: +pycorn-bin.py -p input.res + +Extract/plot data and adjust retention volume to injection point 1 (counting starts at 0!): +pycorn-bin.py -p -e -i 1 input.res + +Plot every third value: +pycorn-bin.py -p -r 3 input.res + +Plot from 100 to 200ml: +pycorn-bin.py -p --xmin 100 --xmax 200 input.res \ No newline at end of file diff --git a/pycorn/docs/USAGE_pycorn_module.txt b/pycorn/docs/USAGE_pycorn_module.txt new file mode 100644 index 0000000..46a0d0d --- /dev/null +++ b/pycorn/docs/USAGE_pycorn_module.txt @@ -0,0 +1,34 @@ +Using the pycorn module: + +# Importing the module +from pycorn import pc_res3 + +# Create an instance of the pycorn object, there are a couple of options that can be specified: +# file_name = file name of the res-file that you want to load +# reduce = integer to only read every n sample (similar to the option found in UNICORN during export to asc) +# inj_sel = which injection point to use as zero-rentention. By default the last injection point is used (same as in UNICORN) + +# Create the instance using default options +my_res_file = pc_res3("sample1.res") + +# Parse the file +my_res_file.load() + +# Show available data +print(list(my_res_file.keys())) + +>>>[u'CreationNotes', u'Logbook', u'UV', u'Cond', u'pH', u'Pressure', u'Temp', u'Conc', u'Fractions'] + +# The above list is your key to access the data inside the file +# my_res_file[key][value] value can be: +# data: contains the actual data, either pure text or a list with x/y-pairs as tuples +# unit: the unit for this data block (mAu, ms/cm etc.) +# run_name: an internal name (like "Manual Run 8") + +# For example to read-out the the unit for the UV-block: +my_res_file['UV']['unit'] + +# To read the actual UV-data: +x = my_res_file['UV']['data'] +print(x[0:3]) +>>>[(0.0, -9.22), (0.06, -0.007), (0.13, -0.004)] diff --git a/pycorn/docs/USAGE_res_to_png.txt b/pycorn/docs/USAGE_res_to_png.txt new file mode 100644 index 0000000..af1b823 --- /dev/null +++ b/pycorn/docs/USAGE_res_to_png.txt @@ -0,0 +1,22 @@ +# Create .png from .res files using PyCORN (adapted to work with pyinstaller) + +## Requirments + +* matplotlib + +## Features + +* res_to_png.py is a modified PyCORN utility to generate .png plots from .res files +* It does not accept any arguments; +* When run generates a png file for every .res file in the same directory as the res_to_png.py script. +* Works with PyInstaller allowing res_to_png.py to be bundled and easily distrubuted to people not familiar with terminal/console. + +## Example usage + +``` +python res_to_png.py +``` + +## Known issues + +On macOS when creating an executable using PyInstaller an error related to tkinter may be issued. Please refer to this [link](https://github.com/pyinstaller/pyinstaller/issues/3753) for a solution. diff --git a/pycorn/pycorn.py b/pycorn/pycorn.py new file mode 100644 index 0000000..addbf66 --- /dev/null +++ b/pycorn/pycorn.py @@ -0,0 +1,453 @@ +# -*- coding: utf-8 -*- +''' +PyCORN - script to extract data from .res (results) files generated +by UNICORN Chromatography software supplied with ÄKTA Systems +(c)2014-2016 - Yasar L. Ahmed +v0.18b +''' + +from __future__ import print_function +from collections import OrderedDict +from zipfile import ZipFile +from zipfile import is_zipfile +import xml.etree.ElementTree as ET +import struct +import codecs +import os +import io + +class pc_res3(OrderedDict): + """A class for holding the PyCORN/RESv3 data. + A subclass of `dict`, with the form `data_name`: `data`. + """ + + # first, some magic numbers + RES_magic_id = b'\x11\x47\x11\x47\x18\x00\x00\x00\xB0\x02\x00\x00\x20\x6C\x03\x00' + CNotes_id = b'\x00\x00\x01\x00\x02\x00\x03\x22' + Methods_id = b'\x00\x00\x01\x00\x02\x00\x01\x02' + Logbook_id = b'\x00\x00\x01\x00\x04\x00\x48\x04' + Logbook_id2 = b'\x00\x00\x01\x00\x04\x00\x49\x04' + SensData_id = b'\x00\x00\x01\x00\x04\x00\x01\x14' + SensData_id2 = b'\x00\x00\x01\x00\x04\x00\x02\x14' + Fractions_id = b'\x00\x00\x01\x00\x04\x00\x44\x04' + Fractions_id2 = b'\x00\x00\x01\x00\x04\x00\x45\x04' + Inject_id = b'\x00\x00\x01\x00\x04\x00\x46\x04' + Inject_id2 = b'\x00\x00\x01\x00\x04\x00\x47\x04' + LogBook_id = b'\x00\x00\x01\x00\x02\x00\x01\x13' # capital B! + + def __init__(self, file_name, reduce=1, inj_sel=-1): + OrderedDict.__init__(self) + self.file_name = file_name + self.reduce = reduce + self.injection_points = None + self.inj_sel = inj_sel + self.inject_vol = None + self.header_read = False + self.run_name = '' + + with open(self.file_name, 'rb') as f: + self.raw_data = f.read() + + def input_check(self, show=False): + ''' + Checks if input file is a supported res file + x = magic number, y = version string, z = file size/EOF + + Returns True or False + ''' + if show: print((" ---- \n Input file: {0}").format(self.file_name)) + + x = self.raw_data.find(self.RES_magic_id, 0, 16) + y = self.raw_data.find(b'UNICORN 3.10', 16, 36) + z = struct.unpack("i", self.raw_data[16:20]) + + if (x, y) == (0, 24): + if show: print(" Input is a UNICORN 3.10 file!") + x, y = (0, 0) + else: + if show: print(" Input is not a UNICORN 3.10 file!") + x, y = (1, 1) + + if z[0] == os.path.getsize(self.file_name): + if show: print(" File size check - OK") + z = 0 + else: + if show: print(" File size mismatch - file corrupted?") + z = 1 + if (x, y, z) != (0, 0, 0): + if show: print("\n File not supported - stop!") + return False + else: + if show: print("\n Alles safe! - Go go go!") + return True + + def readheader(self): + ''' + Extracts all the entries/declarations in the header (starts at position 686) + ''' + + # we only need to do this once + if self.header_read: return + self.header_read = True + + fread = self.raw_data + header_end = fread.find(self.LogBook_id) + 342 + for i in range(686, header_end, 344): + decl = struct.unpack("8s296s4i", fread[i:i + 320]) + full_label = codecs.decode(decl[1], 'iso8859-1').rstrip("\x00") + if full_label.find(':') == -1: + r_name = '' + d_name = full_label + else: + r_name = full_label[:full_label.find(':')] + d_name = full_label[full_label.find('_') + 1:] + x = dict(magic_id=decl[0], + run_name=r_name, + data_name=d_name, + d_size=decl[2], + off_next=decl[3], + adresse=decl[4], + off_data=decl[5], + d_start=decl[4] + decl[5], + d_end=decl[4] + decl[2]) + name = x['data_name'] + dat = self.get(name, dict()) + dat.update(x) + self[name] = dat + + def showheader(self, full=True): + ''' + Prints content of header + ''' + print((" ---- \n Header of {0}: \n").format(self.file_name)) + if full: + print(" MAGIC_ID, ENTRY_NAME, BLOCK_SIZE, OFFSET_TO_NEXT, ADRESSE, OFFSET_TO_DATA") + else: + print(" ENTRY_NAME, BLOCK_SIZE, OFFSET_TO_NEXT, ADRESSE, OFFSET_TO_DATA") + num_blocks = len(self.items()) + for i in range(num_blocks): + dtp = (list(self.items()))[i][1] + if full: + print(" ", dtp['magic_id'], dtp['data_name'], dtp['d_size'], dtp['off_next'], dtp['adresse'], + dtp['off_data']) + else: + print(" ", dtp['data_name'], dtp['d_size'], dtp['off_next'], dtp['adresse'], dtp['off_data']) + + def get_user(self): + ''' + Show stored user name + ''' + fread = self.raw_data[:512] + u = struct.unpack("40s", fread[118:158]) + dec_u = codecs.decode(u[0], 'iso8859-1').rstrip("\x00") + return dec_u + + def dataextractor(self, dat, show=False): + ''' + Identify data type by comparing magic id, then run appropriate + function to extract data, update orig. dict to include new data + ''' + meta1 = [ + self.Logbook_id, self.Logbook_id2, + self.Inject_id, self.Inject_id2, + self.Fractions_id, self.Fractions_id2] + meta2 = [self.CNotes_id, self.Methods_id] + sensor = [self.SensData_id, self.SensData_id2] + if dat['d_size'] == 0: + pass + elif dat['magic_id'] in meta1: + dat.update(data=self.meta1_read(dat, show=show), data_type= 'annotation') + return dat + elif dat['magic_id'] in meta2: + dat.update(data=self.meta2_read(dat, show=show), data_type= 'meta') + return dat + elif dat['magic_id'] in sensor: + values, unit = self.sensor_read(dat, show=show) + dat.update(data=values, unit=unit, data_type= 'curve') + return dat + + def meta1_read(self, dat, show=False, do_it_for_inj_det=False): + ''' + Extracts meta-data/type1, Logbook, fractions and Inject marks + for a specific datum + ''' + if show: + print((" Reading: {0}").format(dat['data_name'])) + final_data = [] + inj_vol_to_subtract = self.inject_vol + if do_it_for_inj_det: + inj_vol_to_subtract = 0.0 + for i in range(dat['d_start'], dat['d_end'], 180): + dp = struct.unpack("dd158s", self.raw_data[i:i + 174]) + # acc_time = dp[0] # not used atm + acc_volume = round(dp[1] - inj_vol_to_subtract, 4) + label = (codecs.decode(dp[2], 'iso8859-1')).rstrip('\x00') + merged_data = acc_volume, label + final_data.append(merged_data) + return (final_data) + + def meta2_read(self, dat, show=False): + ''' + Extracts meta-data/type2, Method/Program used in the run + ''' + if show: print((" Reading: {0}").format(dat['data_name'])) + start, size = dat['d_start'], dat['d_size'] + tmp_data = self.raw_data[start:start + size] + size = tmp_data.rfind(b'\n') # declared block-size in header is always off + # by a few bytes, hence it is redetermined here + if show and size != len(tmp_data): + print('meta2: reevaluated size {} -> {}'.format(size, len(tmp_data))) + + raw_data = codecs.decode(self.raw_data[start:start + size], 'iso8859-1') + if '\r' in raw_data: + data = raw_data + else: + data = raw_data.replace('\n', '\r\n') + return data + + def sensor_read(self, dat, show=False): + ''' + extracts sensor/run-data and applies correct division + ''' + final_data = [] + if "UV" in dat['data_name'] or "Cond" == dat['data_name'] or "Flow" == dat['data_name']: + sensor_div = 1000.0 + elif "Pressure" in dat['data_name']: + sensor_div = 100.0 + else: + sensor_div = 10.0 + if show: print((" Reading: {0}").format(dat['data_name'])) + + fread = self.raw_data + for i in range(dat['adresse'] + 207, dat['adresse'] + 222, 15): + s_unit = struct.unpack("15s", fread[i:i + 15]) + s_unit_dec = (codecs.decode(s_unit[0], 'iso8859-1')).rstrip('\x00') + # FIX: in some files the unit for temperature reads 'C' instead of '°C' + if s_unit_dec == 'C': + s_unit_dec = u'°C' + for i in range(dat['d_start'], dat['d_end'], 8): + sread = struct.unpack("ii", fread[i:i + 8]) + data = round((sread[0] / 100.0) - self.inject_vol, 4), sread[1] / sensor_div + final_data.append(data) + return (final_data[0::self.reduce], s_unit_dec) + + def inject_det(self, show=False): + ''' + Finds injection points - required for adjusting retention volume + ''' + inject_ids = [self.Inject_id, self.Inject_id2] + injections = [] + if self.injection_points == None: + self.injection_points = [0.0] + for i in self.values(): + if i['magic_id'] in inject_ids: + injections = self.meta1_read(i, show=show, do_it_for_inj_det=True) + for i in injections: + if i[0] != 0.0: + self.injection_points.append(i[0]) + if show: + print(" ---- \n Injection points: \n # \t ml") + for x, y in enumerate(self.injection_points): + print((" {0} \t {1}").format(x, y)) + + + def load(self, show=False): + ''' + extract all data and store in list + ''' + self.readheader() + self.run_name = self['Logbook']['run_name'] + self.inject_det() + try: + self.inject_vol = self.injection_points[self.inj_sel] + except IndexError: + print("\n WARNING - Injection point does not exist! Selected default.\n") + self.inject_vol = self.injection_points[-1] + for name, dat in list(self.items()): + dat = self.dataextractor(dat, show=show) + if dat is not None: + self[name] = dat + else: + # TODO: Maybe we should keep this around? + del self[name] + +class pc_uni6(OrderedDict): + ''' + A class for holding the pycorn/RESv6 data + A subclass of `dict`, with the form `data_name`: `data`. + ''' + # for manual zip-detection + zip_magic_start = b'\x50\x4B\x03\x04\x2D\x00\x00\x00\x08' + zip_magic_end = b'\x50\x4B\x05\x06\x00\x00\x00\x00' + + # hack to get pycorn-bin to move on + SensData_id = 0 + SensData_id2 = 0 + Fractions_id = 0 + Fractions_id2 = 0 + + def __init__(self, inp_file): + OrderedDict.__init__(self) + self.file_name = inp_file + self.inject_vol = 0.0 + self.run_name = 'blank' + + def load(self, show=False): + ''' + zip-files inside the zip-bundle are replaced by dicts, again with dicts with filename:content + Chrom.#_#_True (=zip-files) files are unpacked from binary to floats by unpacker() + To access x/y-value of Chrom.1_2: + udata = pc_uni6("mybundle.zip") + udata.load() + x = udata['Chrom.1_2_True']['CoordinateData.Volumes'] + y = udata['Chrom.1_2_True']['CoordinateData.Amplitudes'] + ''' + with open(self.file_name, 'rb') as f: + input_zip = ZipFile(f) + zip_data = self.zip2dict(input_zip) + self.update(zip_data) + proc_yes = [] + proc_no = [] + for i in self.keys(): + tmp_raw = io.BytesIO(input_zip.read(i)) + f_header = tmp_raw.read(9) + # tmp_raw.seek(0) + # the following if block is to fix the non-standard zip files + # by stripping out all the null-bytes at the end + # see https://bugs.python.org/issue24621 + if f_header == self.zip_magic_start: + proper_zip = tmp_raw.getvalue() + f_end = proper_zip.rindex(self.zip_magic_end) + 22 + tmp_raw = io.BytesIO(proper_zip[0:f_end]) + if is_zipfile(tmp_raw): + tmp_zip = ZipFile(tmp_raw) + x = {i:self.zip2dict(tmp_zip)} + self.update(x) + proc_yes.append(i) + else: + pass + proc_no.append(i) + if show: + print("Loaded " + self.file_name + " into memory") + print("\n-Supported-") + for i in proc_yes: + print(" " + i) + print("\n-Not supported-") + for i in proc_no: + print(" " + i) + # filter out data we dont deal with atm + to_process = [] + for i in self.keys(): + if "Chrom" in i and not "Xml" in i: + to_process.append(i) + if show: + print("\nFiles to process:") + for i in to_process: + print(" " + i) + for i in to_process: + for n in self[i].keys(): + if "DataType" in n: + a = self[i][n] + b = a.decode('utf-8') + x = b.strip("\r\n") + else: + x = self.unpacker(self[i][n]) + tmp_dict = {n:x} + self[i].update(tmp_dict) + if show: + print("Finished decoding x/y-data!") + + @staticmethod + def zip2dict(inp): + ''' + input = zip object + outout = dict with filename:file-object pairs + ''' + mydict = {} + for i in inp.NameToInfo: + tmp_dict = {i:inp.read(i)} + mydict.update(tmp_dict) + return(mydict) + + @staticmethod + def unpacker(inp): + ''' + input = data block + output = list of values + ''' + read_size = len(inp) - 48 + values = [] + for i in range(47, read_size, 4): + x = struct.unpack(" Date: Sun, 3 Mar 2019 22:25:13 +0000 Subject: [PATCH 3/4] res_to_png.py now import pycorn module instead of using a copy of classes in the script; fixed direcotry path issue when an empty string was returned instead --- examplescripts/res_to_png.py | 471 +------------------------------ examplescripts/sample1.res | Bin 0 -> 911904 bytes pycorn/docs/USAGE_res_to_png.txt | 13 +- 3 files changed, 22 insertions(+), 462 deletions(-) create mode 100644 examplescripts/sample1.res diff --git a/examplescripts/res_to_png.py b/examplescripts/res_to_png.py index 7ea53d9..290ef08 100644 --- a/examplescripts/res_to_png.py +++ b/examplescripts/res_to_png.py @@ -7,470 +7,25 @@ v0.18 ''' -from __future__ import print_function -from collections import OrderedDict -from zipfile import ZipFile -from zipfile import is_zipfile -import xml.etree.ElementTree as ET -import struct -import codecs -import os -import sys -import io import argparse -import matplotlib -matplotlib.use('TkAgg') -import matplotlib.pyplot as plt -from mpl_toolkits.axes_grid1 import host_subplot -from matplotlib.ticker import AutoMinorLocator -import mpl_toolkits.axisartist as AA - -class pc_res3(OrderedDict): - """A class for holding the PyCORN/RESv3 data. - A subclass of `dict`, with the form `data_name`: `data`. - """ - - # first, some magic numbers - RES_magic_id = b'\x11\x47\x11\x47\x18\x00\x00\x00\xB0\x02\x00\x00\x20\x6C\x03\x00' - CNotes_id = b'\x00\x00\x01\x00\x02\x00\x03\x22' - Methods_id = b'\x00\x00\x01\x00\x02\x00\x01\x02' - Logbook_id = b'\x00\x00\x01\x00\x04\x00\x48\x04' - Logbook_id2 = b'\x00\x00\x01\x00\x04\x00\x49\x04' - SensData_id = b'\x00\x00\x01\x00\x04\x00\x01\x14' - SensData_id2 = b'\x00\x00\x01\x00\x04\x00\x02\x14' - Fractions_id = b'\x00\x00\x01\x00\x04\x00\x44\x04' - Fractions_id2 = b'\x00\x00\x01\x00\x04\x00\x45\x04' - Inject_id = b'\x00\x00\x01\x00\x04\x00\x46\x04' - Inject_id2 = b'\x00\x00\x01\x00\x04\x00\x47\x04' - LogBook_id = b'\x00\x00\x01\x00\x02\x00\x01\x13' # capital B! - - def __init__(self, file_name, reduce=1, inj_sel=-1): - OrderedDict.__init__(self) - self.file_name = file_name - self.reduce = reduce - self.injection_points = None - self.inj_sel = inj_sel - self.inject_vol = None - self.header_read = False - self.run_name = '' - - with open(self.file_name, 'rb') as f: - self.raw_data = f.read() - - def input_check(self, show=False): - ''' - Checks if input file is a supported res file - x = magic number, y = version string, z = file size/EOF - - Returns True or False - ''' - if show: print((" ---- \n Input file: {0}").format(self.file_name)) - - x = self.raw_data.find(self.RES_magic_id, 0, 16) - y = self.raw_data.find(b'UNICORN 3.10', 16, 36) - z = struct.unpack("i", self.raw_data[16:20]) - - if (x, y) == (0, 24): - if show: print(" Input is a UNICORN 3.10 file!") - x, y = (0, 0) - else: - if show: print(" Input is not a UNICORN 3.10 file!") - x, y = (1, 1) - - if z[0] == os.path.getsize(self.file_name): - if show: print(" File size check - OK") - z = 0 - else: - if show: print(" File size mismatch - file corrupted?") - z = 1 - if (x, y, z) != (0, 0, 0): - if show: print("\n File not supported - stop!") - return False - else: - if show: print("\n Alles safe! - Go go go!") - return True - - def readheader(self): - ''' - Extracts all the entries/declarations in the header (starts at position 686) - ''' - - # we only need to do this once - if self.header_read: return - self.header_read = True - - fread = self.raw_data - header_end = fread.find(self.LogBook_id) + 342 - for i in range(686, header_end, 344): - decl = struct.unpack("8s296s4i", fread[i:i + 320]) - full_label = codecs.decode(decl[1], 'iso8859-1').rstrip("\x00") - if full_label.find(':') == -1: - r_name = '' - d_name = full_label - else: - r_name = full_label[:full_label.find(':')] - d_name = full_label[full_label.find('_') + 1:] - x = dict(magic_id=decl[0], - run_name=r_name, - data_name=d_name, - d_size=decl[2], - off_next=decl[3], - adresse=decl[4], - off_data=decl[5], - d_start=decl[4] + decl[5], - d_end=decl[4] + decl[2]) - name = x['data_name'] - dat = self.get(name, dict()) - dat.update(x) - self[name] = dat - - def showheader(self, full=True): - ''' - Prints content of header - ''' - print((" ---- \n Header of {0}: \n").format(self.file_name)) - if full: - print(" MAGIC_ID, ENTRY_NAME, BLOCK_SIZE, OFFSET_TO_NEXT, ADRESSE, OFFSET_TO_DATA") - else: - print(" ENTRY_NAME, BLOCK_SIZE, OFFSET_TO_NEXT, ADRESSE, OFFSET_TO_DATA") - num_blocks = len(self.items()) - for i in range(num_blocks): - dtp = (list(self.items()))[i][1] - if full: - print(" ", dtp['magic_id'], dtp['data_name'], dtp['d_size'], dtp['off_next'], dtp['adresse'], - dtp['off_data']) - else: - print(" ", dtp['data_name'], dtp['d_size'], dtp['off_next'], dtp['adresse'], dtp['off_data']) - - def get_user(self): - ''' - Show stored user name - ''' - fread = self.raw_data[:512] - u = struct.unpack("40s", fread[118:158]) - dec_u = codecs.decode(u[0], 'iso8859-1').rstrip("\x00") - return dec_u - - def dataextractor(self, dat, show=False): - ''' - Identify data type by comparing magic id, then run appropriate - function to extract data, update orig. dict to include new data - ''' - meta1 = [ - self.Logbook_id, self.Logbook_id2, - self.Inject_id, self.Inject_id2, - self.Fractions_id, self.Fractions_id2] - meta2 = [self.CNotes_id, self.Methods_id] - sensor = [self.SensData_id, self.SensData_id2] - if dat['d_size'] == 0: - pass - elif dat['magic_id'] in meta1: - dat.update(data=self.meta1_read(dat, show=show), data_type= 'annotation') - return dat - elif dat['magic_id'] in meta2: - dat.update(data=self.meta2_read(dat, show=show), data_type= 'meta') - return dat - elif dat['magic_id'] in sensor: - values, unit = self.sensor_read(dat, show=show) - dat.update(data=values, unit=unit, data_type= 'curve') - return dat - - def meta1_read(self, dat, show=False, do_it_for_inj_det=False): - ''' - Extracts meta-data/type1, Logbook, fractions and Inject marks - for a specific datum - ''' - if show: - print((" Reading: {0}").format(dat['data_name'])) - final_data = [] - inj_vol_to_subtract = self.inject_vol - if do_it_for_inj_det: - inj_vol_to_subtract = 0.0 - for i in range(dat['d_start'], dat['d_end'], 180): - dp = struct.unpack("dd158s", self.raw_data[i:i + 174]) - # acc_time = dp[0] # not used atm - acc_volume = round(dp[1] - inj_vol_to_subtract, 4) - label = (codecs.decode(dp[2], 'iso8859-1')).rstrip('\x00') - merged_data = acc_volume, label - final_data.append(merged_data) - return (final_data) - - def meta2_read(self, dat, show=False): - ''' - Extracts meta-data/type2, Method/Program used in the run - ''' - if show: print((" Reading: {0}").format(dat['data_name'])) - start, size = dat['d_start'], dat['d_size'] - tmp_data = self.raw_data[start:start + size] - size = tmp_data.rfind(b'\n') # declared block-size in header is always off - # by a few bytes, hence it is redetermined here - if show and size != len(tmp_data): - print('meta2: reevaluated size {} -> {}'.format(size, len(tmp_data))) - - raw_data = codecs.decode(self.raw_data[start:start + size], 'iso8859-1') - if '\r' in raw_data: - data = raw_data - else: - data = raw_data.replace('\n', '\r\n') - return data - - def sensor_read(self, dat, show=False): - ''' - extracts sensor/run-data and applies correct division - ''' - final_data = [] - if "UV" in dat['data_name'] or "Cond" == dat['data_name'] or "Flow" == dat['data_name']: - sensor_div = 1000.0 - elif "Pressure" in dat['data_name']: - sensor_div = 100.0 - else: - sensor_div = 10.0 - if show: print((" Reading: {0}").format(dat['data_name'])) - - fread = self.raw_data - for i in range(dat['adresse'] + 207, dat['adresse'] + 222, 15): - s_unit = struct.unpack("15s", fread[i:i + 15]) - s_unit_dec = (codecs.decode(s_unit[0], 'iso8859-1')).rstrip('\x00') - # FIX: in some files the unit for temperature reads 'C' instead of '°C' - if s_unit_dec == 'C': - s_unit_dec = u'°C' - for i in range(dat['d_start'], dat['d_end'], 8): - sread = struct.unpack("ii", fread[i:i + 8]) - data = round((sread[0] / 100.0) - self.inject_vol, 4), sread[1] / sensor_div - final_data.append(data) - return (final_data[0::self.reduce], s_unit_dec) - - def inject_det(self, show=False): - ''' - Finds injection points - required for adjusting retention volume - ''' - inject_ids = [self.Inject_id, self.Inject_id2] - injections = [] - if self.injection_points == None: - self.injection_points = [0.0] - for i in self.values(): - if i['magic_id'] in inject_ids: - injections = self.meta1_read(i, show=show, do_it_for_inj_det=True) - for i in injections: - if i[0] != 0.0: - self.injection_points.append(i[0]) - if show: - print(" ---- \n Injection points: \n # \t ml") - for x, y in enumerate(self.injection_points): - print((" {0} \t {1}").format(x, y)) - - - def load(self, show=False): - ''' - extract all data and store in list - ''' - self.readheader() - self.run_name = self['Logbook']['run_name'] - self.inject_det() - try: - self.inject_vol = self.injection_points[self.inj_sel] - except IndexError: - print("\n WARNING - Injection point does not exist! Selected default.\n") - self.inject_vol = self.injection_points[-1] - for name, dat in list(self.items()): - dat = self.dataextractor(dat, show=show) - if dat is not None: - self[name] = dat - else: - # TODO: Maybe we should keep this around? - del self[name] - -class pc_uni6(OrderedDict): - ''' - A class for holding the pycorn/RESv6 data - A subclass of `dict`, with the form `data_name`: `data`. - ''' - # for manual zip-detection - zip_magic_start = b'\x50\x4B\x03\x04\x2D\x00\x00\x00\x08' - zip_magic_end = b'\x50\x4B\x05\x06\x00\x00\x00\x00' - - # hack to get pycorn-bin to move on - SensData_id = 0 - SensData_id2 = 0 - Fractions_id = 0 - Fractions_id2 = 0 - - def __init__(self, inp_file): - OrderedDict.__init__(self) - self.file_name = inp_file - self.inject_vol = 0.0 - self.run_name = 'blank' - - def load(self, show=False): - ''' - zip-files inside the zip-bundle are replaced by dicts, again with dicts with filename:content - Chrom.#_#_True (=zip-files) files are unpacked from binary to floats by unpacker() - To access x/y-value of Chrom.1_2: - udata = pc_uni6("mybundle.zip") - udata.load() - x = udata['Chrom.1_2_True']['CoordinateData.Volumes'] - y = udata['Chrom.1_2_True']['CoordinateData.Amplitudes'] - ''' - with open(self.file_name, 'rb') as f: - input_zip = ZipFile(f) - zip_data = self.zip2dict(input_zip) - self.update(zip_data) - proc_yes = [] - proc_no = [] - for i in self.keys(): - tmp_raw = io.BytesIO(input_zip.read(i)) - f_header = tmp_raw.read(9) - # tmp_raw.seek(0) - # the following if block is to fix the non-standard zip files - # by stripping out all the null-bytes at the end - # see https://bugs.python.org/issue24621 - if f_header == self.zip_magic_start: - proper_zip = tmp_raw.getvalue() - f_end = proper_zip.rindex(self.zip_magic_end) + 22 - tmp_raw = io.BytesIO(proper_zip[0:f_end]) - if is_zipfile(tmp_raw): - tmp_zip = ZipFile(tmp_raw) - x = {i:self.zip2dict(tmp_zip)} - self.update(x) - proc_yes.append(i) - else: - pass - proc_no.append(i) - if show: - print("Loaded " + self.file_name + " into memory") - print("\n-Supported-") - for i in proc_yes: - print(" " + i) - print("\n-Not supported-") - for i in proc_no: - print(" " + i) - # filter out data we dont deal with atm - to_process = [] - for i in self.keys(): - if "Chrom" in i and not "Xml" in i: - to_process.append(i) - if show: - print("\nFiles to process:") - for i in to_process: - print(" " + i) - for i in to_process: - for n in self[i].keys(): - if "DataType" in n: - a = self[i][n] - b = a.decode('utf-8') - x = b.strip("\r\n") - else: - x = self.unpacker(self[i][n]) - tmp_dict = {n:x} - self[i].update(tmp_dict) - if show: - print("Finished decoding x/y-data!") - - @staticmethod - def zip2dict(inp): - ''' - input = zip object - outout = dict with filename:file-object pairs - ''' - mydict = {} - for i in inp.NameToInfo: - tmp_dict = {i:inp.read(i)} - mydict.update(tmp_dict) - return(mydict) - - @staticmethod - def unpacker(inp): - ''' - input = data block - output = list 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familiar with terminal/console. +* res_to_png.py is a modified pycorn-bin.py script to generate .png plots from .res files; +* The script was purposly designed having bundling with PyInstaller in mind for easy distribution and use for people not familiar with the command line interface; +* It does not require any arguments; +* When run, generates a png file for every .res file in the same directory as the res_to_png.py script. ## Example usage ``` python res_to_png.py ``` +or +``` +pyinstaller -F -w res_to_png.py +``` ## Known issues From 20a08315cc4e352fce9186b48c28f3c039fb03ea Mon Sep 17 00:00:00 2001 From: aretasg Date: Sun, 3 Mar 2019 22:30:34 +0000 Subject: [PATCH 4/4] cleanup; changed name for the script and updated accrodingly --- .../{res_to_png.py => pycorn-res2png.py} | 0 examplescripts/sample1.res | Bin 911904 -> 0 bytes ...res_to_png.txt => USAGE_pycorn-res2png.txt} | 12 ++++++------ 3 files changed, 6 insertions(+), 6 deletions(-) rename examplescripts/{res_to_png.py => pycorn-res2png.py} (100%) delete mode 100644 examplescripts/sample1.res rename pycorn/docs/{USAGE_res_to_png.txt => USAGE_pycorn-res2png.txt} (60%) diff --git a/examplescripts/res_to_png.py b/examplescripts/pycorn-res2png.py similarity index 100% rename from examplescripts/res_to_png.py rename to examplescripts/pycorn-res2png.py diff --git a/examplescripts/sample1.res b/examplescripts/sample1.res deleted file mode 100644 index 1af7764a0b70069a31d3830ebac245702d19d1d0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 911904 zcmeF(1)SA&zW?#xnE|9bq=)YA9=bcEVSu4wU|{I(knV12kOo0Iq!9@Lkx&5<6c7;* z^#6J@UtM+8UH9JIz5Cw}_p$fs_ZQ!If4{%qIlnV=CQkV{B86 z$@A(~t5~{vt!e>zvggYAYQz8V|DE}^K&7{j6s)9bviZ7%w(Au9KdjMC|8Gpd=lOX) zuXOclD(!{qYI^)q5XCVEB<(ul@dZt`WQn5pw6uS*TK2=Un+ahvdwe zt8lJnRYKad2np%%UmfCa41QQFHtIew#NW%vEB){P^LY_GU;MwywQjxNKjpu8&wC4f zp10WN1x)t$9{gbrzmsd}kj}0C@Vx)doj>K8H{w5*YnKZDox%N$QU8?dg-HKct~Ek~ 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pycorn-res2png.py is a modified pycorn-bin.py script to generate .png plots from .res files; +* The script was purposly designed having bundling with PyInstaller in mind for an easy distribution and use for people not familiar with the command line interface; * It does not require any arguments; -* When run, generates a png file for every .res file in the same directory as the res_to_png.py script. +* When run, generates a png file for every .res file in the same directory as the pycorn-res2png.py script. ## Example usage ``` -python res_to_png.py +python pycorn-res2png.py ``` or ``` -pyinstaller -F -w res_to_png.py +pyinstaller -F -w pycorn-res2png.py ``` -## Known issues +## Known issues when using with PyInstaller On macOS when creating an executable using PyInstaller an error related to tkinter may be issued. Please refer to this [link](https://github.com/pyinstaller/pyinstaller/issues/3753) for a solution.