diff --git a/AGREE.py b/AGREE.py
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index 0000000000000000000000000000000000000000..92514d61a55bc0c7690f7544acb552cd5086439f
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+++ b/AGREE.py
@@ -0,0 +1,1643 @@
+# AGREE, Analytical GREennEss Calculator
+# F. Pena-Pereira, W.Wojnowski, M. Tobiszewski 2020
+# v.0.4 (beta)
+
+# imports
+from tkinter import *
+import matplotlib.pyplot as plt
+from matplotlib.backends.backend_tkagg import FigureCanvasTkAgg
+from matplotlib.colors import LinearSegmentedColormap
+from tkinter import ttk
+from tkinter import filedialog
+import tkinter.messagebox
+import webbrowser
+from math import log
+from fpdf import FPDF
+import os
+from datetime import datetime
+
+# ***************** SPLASH SCREEN *******************************
+
+root = Tk()
+
+# show no frame
+root.overrideredirect(True)
+# splash screen dimensions: W x H + posx + posy
+root.geometry('800x500+300+200')
+image_file = "AGREEsplash.png"
+# use Tkinter's PhotoImage for .gif and .png files
+image = PhotoImage(file=image_file)
+
+canvas = Canvas(root, height=500, width=800, bg='black', bd=0, highlightthickness=0)
+canvas.create_image(400, 250, anchor=CENTER, image=image)
+canvas.pack()
+# show the splash screen for 5000 milliseconds then destroy
+root.after(5000, root.destroy)
+root.mainloop()
+
+# **************** MAIN PROGRAM *******************************
+
+root = Tk()
+
+# app title:
+root.title('AGREE: Analytical GREennEss Calculator ')
+
+# default app size:
+root.geometry('800x500')
+root.minsize(800, 500)
+# root.configure(bg='white')
+# create the small icon in the task bar:
+root.iconbitmap('icon_eTk_icon.ico')
+
+
+def clearFrame(frame):
+ frame.destroy()
+ global rightFrame
+ rightFrame = Frame(root, width=300, height=450, padx=20)
+ rightFrame.pack(side=RIGHT)
+
+
+# Image save dialog:
+def saveImage():
+ ftypes = [('PNG file', '.png'), ('All files', '*')]
+ filename = filedialog.asksaveasfilename(filetypes=ftypes, defaultextension='.png')
+ # save the plot in the specified path; the 'tight' option removes the whitespace from around the figure:
+ plt.savefig(filename, bbox_inches='tight')
+
+
+# temporary placeholder function:
+def doNothing():
+ print("ok ok I won't...")
+
+
+# create the popup window with some additional information:
+def popup_bonus():
+ win = Toplevel()
+ win.wm_title("About the Analytical Greenness Calculator")
+ win.iconbitmap('icon_eTk_icon.ico')
+
+ def callback(event):
+ webbrowser.open_new(event.widget.cget("text"))
+
+ popup_label1 = Label(win, text='v. 0.1 2020 \n(c) GdaĹsk University of Technology', justify=LEFT)
+ popup_label1.grid(row=0, column=0, padx=8, pady=8)
+
+ popup_label2 = Label(win, text=r'http://www.chem.pg.edu.pl/kcha', fg='blue', cursor='hand2', justify=LEFT)
+ popup_label2.grid(row=1, column=0, padx=8, pady=8)
+ popup_label2.bind('<Button-1>', callback)
+
+ popup_label3 = Label(win,
+ text='Lorem ipsum dolor sit amet, consectetur adipiscing elit. Vivamus convallis non sem ut aliquet. Praesent tempus fringilla suscipit. Phasellus tellus massa, semper et bibendum quis, rhoncus id neque. Sed euismod consectetur elit id tristique. Sed eu nibh id ante malesuada condimentum. Phasellus luctus finibus luctus. Pellentesque mi tellus, condimentum sit amet porta sit amet, ullamcorper quis elit. Pellentesque eu mollis nulla. Quisque vulputate, sem at iaculis vehicula, dui orci aliquet lectus, in facilisis odio dolor ut leo. Vivamus convallis hendrerit est luctus ornare. Nullam augue nisi, aliquam sit amet scelerisque hendrerit, pretium vel dui. Pellentesque sed tortor mollis, imperdiet quam quis, scelerisque erat. Vestibulum quis mollis dolor.',
+ wraplength=300, justify=LEFT, bg='white')
+ popup_label3.grid(row=2, column=0, padx=8, pady=8)
+
+ popup_button = Button(win, text="Close", command=win.destroy)
+ popup_button.grid(row=3, column=0, padx=8, pady=8)
+
+
+# connect a float in range 0.0 : 1.0 to a colour in a spectrum from red to yellow to green (256 discrete colour values):
+def colorMapper(value):
+ cmap = LinearSegmentedColormap.from_list('rg', ["red", "yellow", "green"], N=256)
+ mapped_color = int(value * 255)
+ color = cmap(mapped_color)
+ return color
+
+
+# function for refreshing the canvas:
+def destroyCanvas(canvas):
+ canvas.destroy()
+
+
+# the final score variable:
+final_score = StringVar()
+
+
+def printScore():
+ try:
+ global score
+ score = (var_1 * weight_1.get()
+ + var_2 * weight_2.get()
+ + var_3 * weight_3.get()
+ + var_4 * weight_4.get()
+ + var_5 * weight_5.get()
+ + var_6 * weight_6.get()
+ + var_7 * weight_7.get()
+ + var_8 * weight_8.get()
+ + var_9 * weight_9.get()
+ + var_10 * weight_10.get()
+ + var_11 * weight_11.get()
+ + var_12 * weight_12.get()) / (weight_1.get() + weight_2.get() + weight_3.get() + weight_4.get() + weight_5.get() +
+ weight_6.get() + weight_7.get() +
+ weight_8.get() + weight_9.get() + weight_10.get() + weight_11.get() + weight_12.get())
+
+ # set the final score as a text string rounded to 2 decimals:
+ final_score.set(str(round(score, 2)))
+
+ print(' \n Total score: %s, rounded: %s' % (str(score), str(round(score, 2))))
+ print('Criteria scores:')
+ except NameError:
+ tkinter.messagebox.showerror(title='Name Error', message='Please set all 12 variables.')
+
+
+# a function to refresh the chart:
+def chartPlotter(event=None):
+ printScore(), clearFrame(rightFrame), pieChart(), print_variables()
+
+
+# interface for assigning custom weights to the 12 variables:
+def weightChoice(row, column, tab, weightVar):
+ # the interface is disabled until the checkbox is checked
+ chckbxVar = StringVar()
+ # disable by default
+ chckbxVar.set('disabled')
+
+ # the default weight is set to 2
+ radioVar = IntVar()
+ radioVar.set(2)
+ radio_1 = ttk.Radiobutton(tab, text='1', variable=radioVar, value=1)
+ radio_2 = ttk.Radiobutton(tab, text='2', variable=radioVar, value=2)
+ radio_3 = ttk.Radiobutton(tab, text='3', variable=radioVar, value=3)
+ radio_4 = ttk.Radiobutton(tab, text='4', variable=radioVar, value=4)
+
+ radio_1.grid(row=row + 1, column=column, sticky='sw', padx=(70, 0))
+ radio_2.grid(row=row + 1, column=column, sticky='sw', padx=(100, 0))
+ radio_3.grid(row=row + 1, column=column, sticky='sw', padx=(130, 0))
+ radio_4.grid(row=row + 1, column=column, sticky='sw', padx=(160, 0))
+
+ radio_1.config(state=DISABLED)
+ radio_2.config(state=DISABLED)
+ radio_3.config(state=DISABLED)
+ radio_4.config(state=DISABLED)
+
+ def printRadioVar():
+ weightVar.set(radioVar.get())
+ chartPlotter()
+
+ weight_button = ttk.Button(tab, text='Set weight', command=printRadioVar)
+ weight_button.grid(row=row + 1, column=column, sticky='sw', padx=(190, 0))
+ weight_button.config(state=DISABLED)
+
+ def printCheckbox():
+ radios = (radio_1, radio_2, radio_3, radio_4)
+ if chckbxVar.get() == 'disabled':
+ radioVar.set(2)
+ weightVar.set(2)
+ for radio in radios:
+ radio.config(state=DISABLED if chckbxVar.get() == 'disabled' else NORMAL)
+ weight_button.config(state=DISABLED if chckbxVar.get() == 'disabled' else NORMAL)
+
+ ttk.Checkbutton(tab, text='Modify the default weights', command=lambda: [printCheckbox()], variable=chckbxVar, onvalue='enabled', offvalue='disabled').grid(row=row, column=column,
+ columnspan=4, sticky='w', padx=8,
+ pady=(60, 0))
+ Label(tab, text='Weight: ').grid(row=row + 1, column=column, sticky='sw', padx=8)
+
+
+# ********** Main menu ***********************************************************************************
+menu = Menu(root)
+
+# configure the menu:
+root.config(menu=menu)
+
+FileMenu = Menu(menu)
+
+# add drop-down functionality:
+menu.add_cascade(label='File', menu=FileMenu)
+FileMenu.add_command(label='Info', command=popup_bonus)
+FileMenu.add_separator()
+FileMenu.add_command(label='Save image', command=saveImage)
+
+
+# ******** Statusbar *************
+def createStatusBar():
+ status = ttk.Label(root, textvariable=status_string, bd=1, relief=SUNKEN, anchor=W)
+ status.pack(side=BOTTOM, fill=X)
+
+
+status_string = StringVar()
+# status_string.trace('w', createStatusBar)
+status_string.set('test test')
+status = ttk.Label(root, textvariable=status_string, borderwidth=1, relief=SUNKEN, anchor=W)
+status.pack(side=BOTTOM, fill=X)
+
+# ******** Two separate frames ******
+leftFrame = Frame(root, bd=1, width=300, height=450)
+rightFrame = Frame(root, width=300, height=450, padx=20)
+bottomFrame = Frame(root, bd=1)
+
+leftFrame.pack(side=LEFT, anchor=N)
+rightFrame.pack(side=RIGHT)
+bottomFrame.pack(side=BOTTOM, anchor=W)
+
+# ************************* Tabs ***************************
+# create tabs for each rule:
+tab_parent = ttk.Notebook(leftFrame, height=400)
+tab1 = ttk.Frame(tab_parent)
+tab2 = ttk.Frame(tab_parent)
+tab3 = ttk.Frame(tab_parent)
+tab4 = ttk.Frame(tab_parent)
+tab5 = ttk.Frame(tab_parent)
+tab6 = ttk.Frame(tab_parent)
+tab7 = ttk.Frame(tab_parent)
+tab8 = ttk.Frame(tab_parent)
+tab9 = ttk.Frame(tab_parent)
+tab10 = ttk.Frame(tab_parent)
+tab11 = ttk.Frame(tab_parent)
+tab12 = ttk.Frame(tab_parent)
+
+# add tabs to the tab parent:
+tab_parent.add(tab1, text="1")
+tab_parent.add(tab2, text="2")
+tab_parent.add(tab3, text="3")
+tab_parent.add(tab4, text="4")
+tab_parent.add(tab5, text="5")
+tab_parent.add(tab6, text="6")
+tab_parent.add(tab7, text="7")
+tab_parent.add(tab8, text="8")
+tab_parent.add(tab9, text="9")
+tab_parent.add(tab10, text="10")
+tab_parent.add(tab11, text="11")
+tab_parent.add(tab12, text="12")
+
+# ****** Initial variables ********
+
+weight_1 = IntVar()
+weight_2 = IntVar()
+weight_3 = IntVar()
+weight_4 = IntVar()
+weight_5 = IntVar()
+weight_6 = IntVar()
+weight_7 = IntVar()
+weight_8 = IntVar()
+weight_9 = IntVar()
+weight_10 = IntVar()
+weight_11 = IntVar()
+weight_12 = IntVar()
+
+weight_1.set(2)
+weight_2.set(2)
+weight_3.set(2)
+weight_4.set(2)
+weight_5.set(2)
+weight_6.set(2)
+weight_7.set(2)
+weight_8.set(2)
+weight_9.set(2)
+weight_10.set(2)
+weight_11.set(2)
+weight_12.set(2)
+
+# Begin with default values of variables to be able to generate the chart right away:
+var_1 = 1.0
+var_2 = 1.0
+var_3 = 1.0
+var_4 = 1.0
+var_5 = 1.0
+var_6 = 1.0
+var_7 = 1.0
+var_8 = 1.0
+var_9 = 1.0
+var_10 = 1.0
+var_11 = 1.0
+var_12 = 1.0
+
+# function for re-setting the graph:
+# function for re-setting the graph:
+def resetAllValues():
+ global var_1, var_2, var_3, var_4, var_5, var_6, var_7, var_8, var_9, var_10, var_11, var_12
+ global weight_1, weight_2, weight_3, weight_4, weight_5, weight_6, weight_7, weight_8, weight_9, weight_10, weight_11, weight_12
+
+ var_1 = 1.0
+ var_2 = 1.0
+ var_3 = 1.0
+ var_4 = 1.0
+ var_5 = 1.0
+ var_6 = 1.0
+ var_7 = 1.0
+ var_8 = 1.0
+ var_9 = 1.0
+ var_10 = 1.0
+ var_11 = 1.0
+ var_12 = 1.0
+
+ weight_1.set(2)
+ weight_2.set(2)
+ weight_3.set(2)
+ weight_4.set(2)
+ weight_5.set(2)
+ weight_6.set(2)
+ weight_7.set(2)
+ weight_8.set(2)
+ weight_9.set(2)
+ weight_10.set(2)
+ weight_11.set(2)
+ weight_12.set(2)
+
+ # re-draw the graph:
+ chartPlotter()
+
+
+# add the reset functionality to the file menu:
+FileMenu.add_command(label='Re-set the scores', command=resetAllValues)
+
+
+# function for updating the status bar:
+def updateStatusBar():
+ global status_string
+ status_string.set(' scores: | (1) %s | (2) %s | (3) %s | (4) %s | (5) %s | (6) %s | (7) %s | (8) %s | (9) %s | (10) %s | (11) %s | (12) %s |'
+ % (str(round(var_1, 2)),
+ str(round(var_2, 2)),
+ str(round(var_3, 2)),
+ str(round(var_4, 2)),
+ str(round(var_5, 2)),
+ str(round(var_6, 2)),
+ str(round(var_7, 2)),
+ str(round(var_8, 2)),
+ str(round(var_9, 2)),
+ str(round(var_10, 2)),
+ str(round(var_11, 2)),
+ str(round(var_12, 2))
+ ))
+
+
+# generate the pie chart (plot) with a circle decal in the middle:
+def pieChart(): # weights, labels, colors
+
+ colors = [colorMapper(var_1), colorMapper(var_2), colorMapper(var_3), colorMapper(var_4), colorMapper(var_5), colorMapper(var_6), colorMapper(var_7), colorMapper(var_8), colorMapper(var_9),
+ colorMapper(var_10), colorMapper(var_11), colorMapper(var_12)]
+
+ weights = [weight_1.get(), weight_2.get(), weight_3.get(), weight_4.get(), weight_5.get(), weight_6.get(), weight_7.get(), weight_8.get(), weight_9.get(), weight_10.get(), weight_11.get(),
+ weight_12.get()]
+ labels = ['1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12']
+
+ index_value = float(final_score.get())
+
+ fig, ax = plt.subplots(figsize=(3, 3), dpi=150)
+ ax.clear()
+ ax.axis('equal')
+ radius = 1.0
+ pie2 = ax.pie(weights, radius=radius, colors=colors, labeldistance=(radius * 0.875), labels=labels,
+ rotatelabels=False, startangle=90, counterclock=False,
+ wedgeprops={"edgecolor": "black", 'linewidth': 1}, textprops={'fontsize': (radius * 10)})
+
+ plt.setp(pie2[1], rotation_mode="anchor", ha="center", va="center")
+ for tx in pie2[1]:
+ rot = tx.get_rotation()
+ tx.set_rotation(rot)
+ # if you want rotated labels:
+ # tx.set_rotation(rot+ 90 + (1 - rot // 180) * 180)
+
+ circle = plt.Circle(xy=(0, 0), radius=(radius * 0.75), facecolor=colorMapper(index_value), edgecolor='black',
+ linewidth=1)
+ plt.gca().add_artist(circle)
+
+ ax.text(0.5, 0.5, str(index_value),
+ verticalalignment='center', horizontalalignment='center',
+ transform=ax.transAxes,
+ color='black', fontsize=(radius * 40))
+
+ fig.tight_layout() # for exporting a compact figure
+
+ # Pack the figure into a canvas:
+ canvas = FigureCanvasTkAgg(fig, master=rightFrame) # A tk.DrawingArea.
+ plot_widget = canvas.get_tk_widget()
+
+ plot_widget.pack(side=TOP)
+ # print(weight_12.get())
+
+
+# **************************************
+
+# define a temporary function to test the printing of global variables:
+def print_variables():
+ try:
+ print('var_1: ' + str(var_1))
+ print('var_2: ' + str(var_2))
+ print('var_3: ' + str(var_3))
+ print('var_5: ' + str(var_5))
+ print('var_6: ' + str(var_6))
+ print('var_7: ' + str(var_7))
+ print('var_8: ' + str(var_8))
+ print('var_9: ' + str(var_9))
+ print('var_10: ' + str(var_10))
+ print('var_11: ' + str(var_11))
+ print('var_12: ' + str(var_12))
+
+ updateStatusBar()
+
+ except NameError:
+ tkinter.messagebox.showerror(title='Name error',
+ message='Please fill all the variables')
+
+
+# generate tab captions and prompt captions:
+def tab(tab_no, text1, text2):
+ Label(tab_no, text=text1, wraplength=300, justify=LEFT).grid(sticky='w', row=0, column=0, padx=8, pady=8)
+ Label(tab_no, text=text2, wraplength=300, justify=LEFT).grid(sticky='w', row=1, column=0, padx=8, pady=8)
+
+
+# *****************************************************************************************************************
+# TAB 1
+# *****************************************************************************************************************
+content_1 = tab(tab1, text1='Direct analytical techniques should be applied to avoid sample treatment.',
+ text2='Select the sampling procedure:')
+
+# Create a Tkinter variable
+var_1_text = StringVar(tab1)
+# Dictionary with options
+var_1_text_choices = {'Remote sensing without sample damage': 1.0,
+ 'Remote sensing with little physical damage': 0.95,
+ 'Non-invasive analysis': 0.9,
+ 'In-field sampling and direct analysis': 0.85,
+ 'In-field sampling and on-line analysis': 0.78,
+ 'On-line analysis': 0.70,
+ 'At-line analysis': 0.60,
+ 'Off-line analysis': 0.48,
+ 'External sample pre- and treatment and batch analysis (reduced number of steps)': 0.30,
+ 'External sample pre- and treatment and batch analysis (large number of steps)': 0.0}
+var_1_text.set('SAMPLING PROCEDURE')
+
+dropDown_1 = OptionMenu(tab1, var_1_text, *var_1_text_choices.keys())
+dropDown_1.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_1.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+# on change dropdown value, get the dictionary value and modify the global variable
+def change_dropdown_1(*args):
+ # Define the global variable for Principle 1:
+ global var_1
+ var_1 = None
+ var_1 = var_1_text_choices[var_1_text.get()]
+ print('var_1:' + str(var_1))
+
+ chartPlotter()
+
+
+# link function to change dropdown
+# The trace method of the StringVar allows to detect the change in the variable that activate a call to a function
+var_1_text.trace('w', change_dropdown_1)
+
+W_1 = weightChoice(10, 0, tab1, weight_1)
+
+# *****************************************************************************************************************
+# TAB 2
+# *****************************************************************************************************************
+
+content_2 = tab(tab2, text1='Minimal sample size and minimal number of samples are goals.',
+ text2='Enter the amount of sample in either g or mL:')
+
+amount_var = StringVar()
+amount_var.set('input')
+sample_amount_entry = ttk.Entry(tab2, textvariable=amount_var, width=15)
+sample_amount_entry.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+# the event=None is passed so that the entry.bind does not return a positional argument
+def change_entry_2(event=None):
+ global var_2
+ var_2 = None
+
+ try:
+ if float(amount_var.get()) > 100:
+ var_2 = 0
+ elif float(amount_var.get()) < 0.1:
+ var_2 = 1.0
+ else:
+ var_2 = abs(-0.142 * log(float(amount_var.get())) + 0.65) # absolute value to avoid negative values
+ print('var_2:' + str(var_2))
+
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error', message='The amount has to be a float or an integer, e.g. 0.14 or 21.')
+
+ chartPlotter()
+
+
+# bind the <Return> key to the entry window, so that the function gets called as an alternative to the 'set' button:
+sample_amount_entry.bind('<Return>', change_entry_2)
+# insert a button that does the same:
+ttk.Button(tab2, text='Set', command=change_entry_2).grid(row=2, column=0, padx=8, pady=8)
+
+W_2 = weightChoice(10, 0, tab2, weight_2)
+
+# *****************************************************************************************************************
+# TAB 3
+# *****************************************************************************************************************
+
+content_3 = tab(tab3, 'If possible, measurements should be performed in situ.',
+ 'What is the positioning of the analytical device?')
+
+# Create a Tkinter variable
+var_3_text = StringVar(tab3)
+# Dictionary with options
+var_3_text_choices = {'off-line': 0.0,
+ 'at-line': 0.33,
+ 'on-line': 0.66,
+ 'in-line': 1.0}
+
+var_3_text.set('select')
+
+dropDown_3 = OptionMenu(tab3, var_3_text, *var_3_text_choices.keys())
+dropDown_3.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_3.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+# on change dropdown value, get the dictionary value and modify the global variable
+def change_dropdown_3(*args):
+ global var_3
+ var_3 = None
+ var_3 = var_3_text_choices[var_3_text.get()]
+ print('var_3:' + str(var_3))
+ chartPlotter()
+
+
+# link function to change dropdown
+# The trace method of the StringVar allows to detect the change in the variable that activate a call to a function
+var_3_text.trace('w', change_dropdown_3)
+
+W_3 = weightChoice(10, 0, tab3, weight_3)
+
+# *************************** TAB 4 ************************************************************************************
+content_4 = tab(tab4, text1='Integration of analytical processes and operations saves energy and reduces the use of reagents.',
+ text2='How many major, distinct steps are there in the sample preparation procedure? These include e.g. sonication,'
+ ' mineralization, centrifugation, derivatization, extraction, etc.')
+
+var_4_text = StringVar(tab4)
+# Dictionary with options
+var_4_text_choices = {'3 or fewer': 1.0,
+ '4': 0.8,
+ '5': 0.6,
+ '6': 0.4,
+ '7': 0.2,
+ '8 or more': 0.0}
+
+var_4_text.set('select')
+
+dropDown_4 = OptionMenu(tab4, var_4_text, *var_4_text_choices.keys())
+dropDown_4.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_4.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+# on change dropdown value, get the dictionary value and modify the global variable
+def change_dropdown_4(*args):
+ global var_4
+ var_4 = None
+ var_4 = var_4_text_choices[var_4_text.get()]
+ print('var_4:' + str(var_4))
+ chartPlotter()
+
+
+# link function to change dropdown
+# The trace method of the StringVar allows to detect the change in the variable that activate a call to a function
+var_4_text.trace('w', change_dropdown_4)
+
+W_4 = weightChoice(10, 0, tab4, weight_4)
+
+# *****************************************************************************************************************
+# TAB 5
+# *****************************************************************************************************************
+content_5 = tab(tab5, text1='Automated and miniaturized methods should be selected.', text2='Degree of automation:')
+
+# Create a Tkinter variable
+var_5a_text = StringVar(tab5)
+# Dictionary with options
+var_5a_text_choices = {'automatic': 1.0,
+ 'semi-automatic': 0.5,
+ 'manual': 0.0}
+
+var_5a_text.set('select')
+
+dropDown_5a = OptionMenu(tab5, var_5a_text, *var_5a_text_choices.keys())
+dropDown_5a.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_5a.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+var_5a = DoubleVar(tab5)
+var_5a.set(1.0)
+var_5b = DoubleVar(tab5)
+var_5b.set(1.0)
+
+
+def variableFive():
+ global var_5
+ a = var_5a.get()
+ b = var_5b.get()
+ if a == 1.0 and b == 1.0:
+ var_5 = 1.0
+ elif a == 0.5 and b == 1.0:
+ var_5 = 0.75
+ elif a == 0.0 and b == 1.0:
+ var_5 = 0.5
+ elif a == 1.0 and b == 0.0:
+ var_5 = 0.5
+ elif a == 0.5 and b == 0.0:
+ var_5 = 0.25
+ elif a == 0.0 and b == 0.0:
+ var_5 = 0.0
+
+
+# on change dropdown value, get the dictionary value and modify the global variable
+def change_dropdown_5a(*args):
+ var_5a.set(var_5a_text_choices[var_5a_text.get()])
+ print('var_5a:' + str(var_5a))
+ variableFive()
+ # global var_5
+ # var_5 = var_5a.get() * var_5b.get()
+
+ chartPlotter()
+
+
+# link function to change dropdown
+# The trace method of the StringVar allows to detect the change in the variable that activate a call to a function
+var_5a_text.trace('w', change_dropdown_5a)
+
+Label(tab5, text='Sample preparation:', wraplength=300, justify=LEFT).grid(sticky='w', row=3, column=0, padx=8, pady=8)
+
+var_5b_text = StringVar(tab5)
+var_5b_text_choices = {'none or miniaturized': 1.0,
+ 'not miniaturized': 0.0}
+var_5b_text.set('select')
+dropDown_5b = OptionMenu(tab5, var_5b_text, *var_5b_text_choices.keys())
+dropDown_5b.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_5b.grid(sticky='w', row=4, column=0, padx=8, pady=8)
+
+
+def change_dropdown_5b(*args):
+ var_5b.set(var_5b_text_choices[var_5b_text.get()])
+ # print('var_5b:' + str(var_5b))
+ # global var_5
+ # var_5 = var_5a.get() * var_5b.get()
+ variableFive()
+ print('var_5:' + str(var_5))
+
+ chartPlotter()
+
+
+var_5b_text.trace('w', change_dropdown_5b)
+
+W_5 = weightChoice(10, 0, tab5, weight_5)
+
+# *****************************************************************************************************************
+# TAB 6
+# *****************************************************************************************************************
+content_6 = tab(tab6, text1='Derivatization should be avoided.', text2='Select derivatization agents (if used):')
+
+
+# combine the selected options into a single string to produce a label caption
+def concatenate_text(list_):
+ caption = ''
+ for i in list_:
+ caption = caption + i + '; '
+ return caption
+
+
+def Select():
+ reslist = list()
+ selecion = lbox.curselection()
+
+ for i in selecion:
+ entered = lbox.get(i)
+ reslist.append(entered)
+ global_list.append(entered)
+
+ # update the label box with selected deriv. agents:
+ print(reslist)
+ print(global_list)
+ v.set(concatenate_text(global_list))
+
+ global var_6
+ var_6 = 1.0
+
+ # add a -0.2 penaly for using derivatization agents:
+ for CAS in global_list:
+ var_6 = var_6 * lbox_list[CAS]
+
+ if var_6 > 0.2:
+ var_6 = var_6 - 0.2
+ else:
+ var_6 = 0.0
+
+ print(var_6)
+ chartPlotter()
+
+
+# update the list box
+def update_list(*args):
+ search_term = search_var.get()
+
+ lbox.delete(0, END)
+
+ for item in lbox_list.keys():
+ if search_term.lower() in item.lower():
+ lbox.insert(END, item)
+
+
+# clear the selection and the displayed label caption
+def clear_list():
+ global v, global_list
+ v.set('')
+ global var_6
+ var_6 = 1.0
+ global_list = []
+ chartPlotter()
+
+
+# create global variables
+global_list = []
+# if derivatization should be avoided, then shouldn't the highest value in the case in which derivatization agents are used be lower than 1.0?
+lbox_list = {
+ # "None": 1.1,
+ "5950-69-6": 1,
+ "30084-90-3": 1,
+ "12093-10-6": 1,
+ "6283-74-5": 1,
+ "119-53-9": 1,
+ "126-81-8": 1,
+ "24257-93-0": 1,
+ "58068-85-2": 0.949158975023003,
+ "1273-85-4": 0.949158975023003,
+ "4233-33-4": 0.949158975023003,
+ "100-10-7": 0.949158975023003,
+ "38183-12-9": 0.945068038553621,
+ "41468-25-1": 0.937140592655187,
+ "1395920-13-4": 0.937140592655187,
+ "521-24-4": 0.937140592655187,
+ "56606-21-4": 0.935584744799731,
+ "65-22-5": 0.925393321432741,
+ "68123-33-1": 0.925393321432741,
+ "913253-56-2": 0.913914155272091,
+ "124522-09-4": 0.913914155272091,
+ "223463-14-7": 0.902699986612441,
+ "1118-68-9": 0.901394170230429,
+ "952102-12-4": 0.901394170230429,
+ "536-69-6": 0.901394170230429,
+ "203256-20-6": 0.901394170230429,
+ "86516-36-1": 0.899210326049394,
+ "861881-76-7": 0.886368566581839,
+ "56139-74-3": 0.869932201280637,
+ "84806-27-9": 0.865490140567591,
+ "91366-65-3": 0.865490140567591,
+ "67229-93-0": 0.855427480281241,
+ "1273-82-1": 0.855042238169516,
+ "50632-57-0": 0.846792397075292,
+ "10199-89-0": 0.839008465483774,
+ "152111-91-6": 0.836037308222637,
+ "7149-49-7": 0.830362674910287,
+ "3029-19-4": 0.830362674910287,
+ "68572-87-2": 0.829473879117877,
+ "12152-94-2": 0.829473879117877,
+ "29270-56-2": 0.829154698457689,
+ "24463-19-2": 0.827803622060042,
+ "100-39-0": 0.825375773537705,
+ "550-44-7": 0.822230968349539,
+ "Â 49759-20-8": 0.822230968349539,
+ "38609-97-1": 0.822230968349539,
+ "35661-51-9": 0.822230968349539,
+ "10401-59-9": 0.822230968349539,
+ "70402-14-1": 0.822230968349539,
+ "131076-14-7": 0.822230968349539,
+ "214147-22-5": 0.822230968349539,
+ "4930-98-7": 0.822230968349539,
+ "569355-30-2": 0.822230968349539,
+ "53348-04-2": 0.820406195102248,
+ "67580-39-6": 0.818423316626862,
+ "68133-98-2": 0.814016502590708,
+ "81864-15-5": 0.814016502590708,
+ "113722-81-9": 0.814016502590708,
+ "15537-71-0": 0.809079828950995,
+ "33008-06-9": 0.809079828950995,
+ "139332-64-2": 0.809079828950995,
+ "62642-61-9": 0.806764775754175,
+ "100139-54-6": 0.806764775754175,
+ "62796-29-6": 0.797901423240715,
+ "87-13-8": 0.783298381421747,
+ "35231-44-8": 0.778837259389339,
+ "88404-25-5": 0.778837259389339,
+ "485-47-2": 0.77674392680131,
+ "58520-45-9": 0.776282830117383,
+ "107-91-5": 0.776282830117383,
+ "139332-66-4": 0.776282830117383,
+ "89-25-8": 0.776282830117383,
+ "18428-76-7": 0.776282830117383,
+ "20624-25-3": 0.763216179776723,
+ "27072-45-3": 0.762516465156704,
+ "1459205-36-7": 0.755628677634781,
+ "96483-68-0": 0.747181595887401,
+ "132098-76-1": 0.747181595887401,
+ "98-59-9": 0.746227267824334,
+ "7612-98-8": 0.744246233476037,
+ "5415-58-7": 0.742560985030801,
+ "76-83-5": 0.740506239181083,
+ "1293-79-4": 0.740506239181083,
+ "28920-43-6": 0.740506239181083,
+ "100-07-2": 0.740506239181083,
+ "99-73-0": 0.738962425018157,
+ "22265-37-8": 0.737084384687495,
+ "3731-51-9": 0.737084384687495,
+ "141903-34-6": 0.737084384687495,
+ "122-04-3": 0.732376041854033,
+ "4755-50-4": 0.732376041854033,
+ "99-33-2": 0.732376041854033,
+ "605-65-2": 0.723192330411814,
+ "56512-49-3": 0.723192330411814,
+ "126565-42-2": 0.723192330411814,
+ "7693-46-1": 0.721322673837572,
+ "1711-06-4": 0.717883414280986,
+ "93128-04-2": 0.717798274857161,
+ "613-54-7": 0.716357636495872,
+ "74367-78-5": 0.710065827927279,
+ "119-26-6": 0.692633685424727,
+ "2508-19-2": 0.692425832968952,
+ "21614-17-5": 0.682522312223409,
+ "80-11-5": 0.681782236352849,
+ "100-46-9": 0.679263084173718,
+ "55486-13-0": 0.666338980106273,
+ "16315-59-6": 0.665281844920184,
+ "5102-79-4": 0.664748970983542,
+ "70-34-8": 0.664086673111964,
+ "132-32-1": 0.659883743356088,
+ "36410-81-8": 0.659179085176979,
+ "100-16-3": 0.659159320154698,
+ "104077-15-8": 0.659091847163412,
+ "4083-64-1": 0.649947842697737,
+ "21324-39-0": 0.634865149902982,
+ "2978-11-2_": 0.629540812510628,
+ "456-27-9": 0.628988106517093,
+ "98-09-9": 0.628032387327697,
+ "103-72-0": 0.606674230911606,
+ "504-29-0": 0.587444277328904,
+ "86-84-0": 0.566544585073271,
+ "36877-69-7": 0.556132009449506,
+ "103-71-9": 0.525453097624119,
+ "551-06-4": 0.510591749035237,
+ "643-79-8": 0.486298449205041,
+ "98-88-4": 0.475562851988167,
+ "5470-11-1": 0.466906948575218,
+ "99-65-0": 0.414382740812551,
+ "95-54-5": 0.409876625997181,
+ "60-24-2": 0.380580959884422,
+ "1118-71-4": 1,
+ "4426-47-5": 0.98287765750619,
+ "35342-88-2": 0.934408589712128,
+ "13435-12-6": 0.934408589712128,
+ "122-51-0": 0.90808769546171,
+ "17455-13-9": 0.898290310316299,
+ "7449-74-3": 0.896162794934563,
+ "1188-33-6": 0.873968193624155,
+ "1133-63-7": 0.845047181007906,
+ "57981-02-9": 0.843544327015115,
+ "3449-26-1": 0.831289869514086,
+ "54925-64-3": 0.831289869514086,
+ "7453-26-1": 0.831289869514086,
+ "23231-91-6": 0.82477424558194,
+ "423-39-2": 0.821174784952006,
+ "3332-29-4": 0.817379220173597,
+ "18297-63-7": 0.804205531712304,
+ "13257-81-3": 0.796997494513717,
+ "73980-71-9": 0.796226219175859,
+ "828-73-9": 0.796226219175859,
+ "36805-97-7": 0.785921382127458,
+ "6006-65-1": 0.785921382127458,
+ "4909-78-8": 0.785921382127458,
+ "920-68-3": 0.785921382127458,
+ "653-37-2": 0.78349900067157,
+ "422-05-9": 0.78349900067157,
+ "2182-66-3": 0.766534069464941,
+ "354-64-3": 0.763789874990475,
+ "58479-61-1": 0.763598909336104,
+ "13154-24-0": 0.763598909336104,
+ "70-11-1": 0.761090045768687,
+ "723336-86-5": 0.761090045768687,
+ "850418-19-8": 0.761090045768687,
+ "850418-20-1": 0.761090045768687,
+ "1546-79-8": 0.758242430472499,
+ "24589-78-4": 0.758242430472499,
+ "53296-64-3": 0.758242430472499,
+ "77377-52-7": 0.758242430472499,
+ "82112-21-8": 0.757927402509425,
+ "375-22-4": 0.756114760094685,
+ "336-59-4": 0.756114760094685,
+ "356-42-3": 0.756114760094685,
+ "420-37-1": 0.75205982910284,
+ "77-76-9": 0.750711985826051,
+ "20082-71-7": 0.749832128609721,
+ "2251-50-5": 0.747481224283863,
+ "100-11-8": 0.745015119615777,
+ "18162-48-6": 0.743146183479067,
+ "425-75-2": 0.742441949845756,
+ "1765-40-8": 0.742441949845756,
+ "76437-40-6": 0.742441949845756,
+ "80522-42-5": 0.742441949845756,
+ "1538-75-6": 0.74152936540163,
+ "98-03-3": 0.739537905180287,
+ "87020-42-6": 0.737007165264001,
+ "589-15-1": 0.736264650708209,
+ "2857-97-8": 0.736016815715654,
+ "17950-40-2": 0.732111366794642,
+ "407-25-0": 0.731258587142799,
+ "115-20-8": 0.730613289210088,
+ "823-96-1": 0.721670319376414,
+ "71735-32-5": 0.7183910746808,
+ "333-27-7": 0.7183910746808,
+ "996-50-9": 0.714539433160182,
+ "3768-58-9": 0.714539433160182,
+ "685-27-8": 0.713300737795531,
+ "25561-30-2": 0.713300737795531,
+ "124-41-4": 0.70689269806413,
+ "15933-59-2": 0.705803556150421,
+ "18156-74-6": 0.705803556150421,
+ "123-62-6": 0.703483768736821,
+ "2083-91-2": 0.703043095426246,
+ "10416-59-8": 0.700353286433786,
+ "69739-34-0": 0.696757084764058,
+ "107-46-0": 0.696026303459663,
+ "541-88-8": 0.680085578563036,
+ "994-30-9": 0.659639561940176,
+ "75-26-3": 0.65077439166517,
+ "543-27-1": 0.643008761928377,
+ "6092-54-2": 0.619827404668639,
+ "76-02-8": 0.618803077595292,
+ "75-77-4": 0.606190113014358,
+ "7719-09-7": 0.598432942089881,
+ "1066-35-9": 0.590259358282054,
+ "4637-24-5": 0.587695662266982,
+ "920-66-1": 0.5835440122017,
+ "8077-35-8": 0.580905093441462,
+ "108-24-7": 0.56539851162607,
+ "10294-34-5": 0.546920496297807,
+ "999-97-3": 0.539120875551113,
+ "7637-07-2": 0.536295783559384,
+ "75-89-8": 0.517064147633066,
+ "1899-02-1": 0.453968334570473,
+ "17287-03-5": 0.450591161239778,
+ "7664-93-9": 0.430740368201206,
+ "132228-87-6": 0.389860157052623,
+ "75-59-2": 0.35207841911058,
+ "77-78-1": 0.185707987424391,
+ "19132-06-0": 1,
+ "1052236-86-8": 1,
+ "135806-59-6": 1,
+ "139658-04-1": 1,
+ "108031-79-4": 1,
+ "124529-02-8": 0.789788397239459,
+ "124529-07-3": 0.789788397239459,
+ "24277-43-8": 0.789788397239459,
+ "958300-06-6": 0.789788397239459,
+ "5978-70-1": 0.661143997568766,
+ "3886-70-2": 0.62276366189702,
+ "20445-31-2": 0.616318224518582,
+ "17257-71-5": 0.616318224518582,
+ "81655-41-6": 0.616318224518582,
+ "21451-74-1": 0.616318224518582,
+ "14645-24-0": 0.616318224518582,
+ "147948-52-5": 0.581990910059596,
+ "104371-20-2": 0.581990910059596,
+ "132679-61-9": 0.56145194750795,
+ "210529-62-7": 0.56145194750795,
+ "3347-90-8": 0.550846501071722,
+ "104530-16-7": 0.547959104197752,
+ "39637-74-6": 0.547959104197752,
+ "39262-22-1": 0.52022184149657,
+ "1517-69-7": 0.474716248097616,
+ "1445-91-6": 0.474716248097616,
+ "107474-79-3": 0.437963083473382,
+ "14602-86-9": 0.412055011328408,
+ "3886-69-9": 0.358144912356212,
+ "2627-86-3": 0.326740839342668,
+ "24277-44-9": 0.288185973785988,
+ "62414-75-9": 0.288185973785988,
+ "14152-97-7": 0.288185973785988,
+ "42340-98-7": 0.176714727821325,
+ "14649-03-7": 0.132441393121765,
+ "33375-06-3": 0.116078677380125,
+}
+v = StringVar()
+chckbxVar_tab6 = StringVar()
+chckbxVar_tab6.set('disabled')
+
+# set initial blank value of the StringVar
+v.set('')
+
+search_var = StringVar()
+search_var.trace("w", update_list)
+entry = ttk.Entry(tab6, textvariable=search_var, width=13)
+# disable the lookup box initially:
+# entry.config(state=DISABLED)
+
+scrollbar = ttk.Scrollbar(tab6, orient='vertical')
+scrollbar.grid(row=3, column=0, sticky='w', ipady=30, padx=(220, 0))
+lbox = Listbox(tab6, width=34, height=6, yscrollcommand=scrollbar.set) # selectmode=MULTIPLE
+# disable the lbox initially:
+# lbox.config(state=DISABLED)
+
+# def lboxActivator():
+#
+# # chckbxVar_tab6.set('disabled')
+# if chckbxVar_tab6.get() == 'enabled':
+# entry.config(state=ACTIVE)
+# lbox.config(state=NORMAL)
+# elif chckbxVar_tab6.get() == 'disabled':
+# entry.config(state=DISABLED)
+# lbox.config(state=DISABLED)
+#
+# ttk.Checkbutton(tab6, text='Derivatisation agent is used', command=lboxActivator, variable=chckbxVar_tab6, onvalue='enabled', offvalue='disabled').grid(row=30, column=0)
+
+# lboxActivator()
+
+Label(tab6, text='CAS lookup: ').grid(row=2, column=0, padx=8, pady=3, sticky='w')
+entry.grid(row=2, column=0, padx=(100, 0), pady=3, sticky='w')
+lbox.grid(row=3, column=0, padx=8, pady=3, sticky='w')
+
+# link the scrollbar to the list box
+scrollbar.config(command=lbox.yview)
+
+ttk.Button(tab6, text="Select", command=Select, width=8).grid(column=1, row=3, padx=4)
+# clear the selection and the caption
+ttk.Button(tab6, text='Clear', command=lambda: [clear_list(), update_list()], width=8).grid(column=1, row=4, padx=4)
+
+Label(tab6, text='Selected CAS: ').grid(column=0, row=4, sticky='w', padx=8, pady=0)
+ttk.Label(tab6, textvariable=v, wraplength=180, width=34, relief='groove').grid(column=0, row=5, sticky='w', padx=8, pady=4)
+
+# call the function to populate the list at the beginning
+update_list()
+
+W_6 = weightChoice(10, 0, tab6, weight_6)
+
+# *****************************************************************************************************************
+# TAB 7
+# *****************************************************************************************************************
+content_7 = tab(tab7, text1='Generation of a large volume of analytical waste should be avoided, and proper management'
+ 'of analytical waste should be provided.', text2='Enter the amount of waste in g or mL:')
+
+amount_var7 = StringVar()
+amount_var7.set('input')
+
+
+# the event=None is passed so that the entry.bind does not return a positional argument
+def change_entry_7(event=None):
+ global var_7
+ var_7 = None
+
+ try:
+ if float(amount_var7.get()) > 150:
+ var_7 = 0
+ elif float(amount_var7.get()) < 0.1:
+ var_7 = 1.0
+ else:
+ var_7 = abs(-0.134 * log(float(amount_var7.get())) + 0.6946) # absolute value to avoid negative values
+ print('var_7:' + str(var_7))
+
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error', message='The amount has to be a float or an integer, e.g. 0.14 or 21.')
+
+ chartPlotter()
+
+
+sample_amount_entry7 = ttk.Entry(tab7, textvariable=amount_var7, width=15)
+sample_amount_entry7.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+# bind the <Return> key to the entry window, so that the function gets called as an alternative to the 'set' button:
+sample_amount_entry7.bind('<Return>', change_entry_7)
+# insert a button that does the same:
+ttk.Button(tab7, text='Set', command=change_entry_7).grid(row=2, column=0, padx=8, pady=8)
+
+W_7 = weightChoice(10, 0, tab7, weight_7)
+
+# *****************************************************************************************************************
+# TAB 8
+# *****************************************************************************************************************
+content_8 = tab(tab8, text1='Multi-analyte or multi-parameter methods are preferred '
+ 'versus methods using one analyte at a time.',
+ text2='Number of analytes determined in a single run:')
+
+amount_var8a = StringVar()
+amount_var8a.set('input')
+sample_amount_entry8a = ttk.Entry(tab8, textvariable=amount_var8a, width=15)
+sample_amount_entry8a.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+Label(tab8, text='Sample throughput (samples analysed per hour):', wraplength=300, justify=LEFT).grid(sticky='w', row=3, column=0, padx=8, pady=8)
+
+amount_var8b = StringVar()
+amount_var8b.set('input')
+sample_amount_entry8b = ttk.Entry(tab8, textvariable=amount_var8b, width=15)
+sample_amount_entry8b.grid(sticky='w', row=4, column=0, padx=8, pady=8)
+
+
+def change_entry_8(event=None):
+ global var_8
+ var_8 = None
+
+ # only integers make sense in this case:
+ try:
+ if float(amount_var8a.get()).is_integer():
+ try:
+
+ if (float(amount_var8a.get()) * float(amount_var8b.get())) < 1.0:
+ var_8 = 0.0
+ elif (float(amount_var8a.get()) * float(amount_var8b.get())) > 70.0:
+ var_8 = 1.0
+ else:
+ var_8 = abs(0.2429 * log(float(amount_var8a.get()) * float(amount_var8b.get())) - 0.0517) # absolute value to avoid negative values
+ print('var_8:' + str(var_8))
+
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error',
+ message='The number of analytes has to be an integer, e.g. 2 or 21, and the sample throughput has to be a float or an integer, e.g. 2.1 or 3.')
+ else:
+ tkinter.messagebox.showerror(title='Value error', message='The number of analytes has to be an integer, e.g. 2 or 21.')
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error',
+ message='The number of analytes has to be an integer, e.g. 2 or 21, and the sample throughput has to be a float or an integer, e.g. 2.1 or 3.')
+ # refresh the plot:
+ chartPlotter()
+
+
+sample_amount_entry8b.bind('<Return>', change_entry_8)
+ttk.Button(tab8, text='Set', command=change_entry_8).grid(row=5, column=0, padx=8, pady=8)
+
+W_8 = weightChoice(10, 0, tab8, weight_8)
+
+# *****************************************************************************************************************
+# TAB 9
+# *****************************************************************************************************************
+content_9 = tab(tab9, text1='The use of energy should be minimized.',
+ text2='Select the most energy-intensive technique used in the method:')
+
+var_9_text = StringVar(tab9)
+amount_var9 = StringVar(tab9)
+amount_var9.set('input')
+# Dictionary with options
+var_9_text_choices = {'None': 1.0,
+ 'FTIR': 1.0, # what about vortexing, incubation, etc.? Mineralization?
+ 'Immunoassay': 1.0,
+ 'Spectrofluorometry': 1.0,
+ 'Titration': 1.0,
+ 'UPLC': 1.0,
+ 'UV-Vis Spectrometry': 1.0,
+ 'AAS': 0.5,
+ 'GC': 0.5,
+ 'ICP-MS': 0.5,
+ 'LC': 0.5,
+ 'NMR': 0.0,
+ 'GC-MS': 0.0,
+ 'LC-MS': 0.0,
+ 'X-ray diffractometry': 0.0}
+
+var_9_text.set('select')
+
+dropDown_9 = OptionMenu(tab9, var_9_text, *var_9_text_choices.keys())
+dropDown_9.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_9.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+def change_dropdown_9(*args):
+ global var_9
+ var_9 = 1.0
+ var_9 = var_9_text_choices[var_9_text.get()]
+ print('var_9:' + str(var_9))
+ chartPlotter()
+
+
+var_9_text.trace('w', change_dropdown_9)
+
+ttk.Label(tab9, text='Alternatively, estimate the total power consumption of a single analysis in kWh:', wraplength=250, justify=LEFT).grid(sticky='w', row=3, column=0, padx=8, pady=8)
+
+sample_amount_entry9 = ttk.Entry(tab9, textvariable=amount_var9, width=15)
+sample_amount_entry9.grid(sticky='w', row=4, column=0, padx=8, pady=8)
+
+
+def change_entry_9(event=None):
+ global var_9
+ var_9 = 1.0
+
+ try:
+ if float(amount_var9.get()) > 1.5:
+ var_9 = 0.0
+ elif float(amount_var9.get()) < 0.1:
+ var_9 = 1.0
+ else:
+ var_9 = abs(-0.7143 * (float(amount_var9.get())) + 1.0714) # absolute value to avoid negative values
+ print('var_9:' + str(var_9))
+
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error', message='The amount has to be a float or an integer, e.g. 0.14 or 21.')
+
+ chartPlotter()
+
+
+sample_amount_entry9.bind('<Return>', change_entry_9)
+ttk.Button(tab9, text='Set', command=change_entry_9).grid(row=4, column=0, padx=8, pady=8)
+
+W_9 = weightChoice(10, 0, tab9, weight_9)
+
+# *****************************************************************************************************************
+# TAB 10
+# *****************************************************************************************************************
+content_10 = tab(tab10, text1='Reagents obtained from renewable sources should be preferred.',
+ text2='Select the type of reagents:')
+
+var_10_text = StringVar(tab10)
+# Dictionary with options
+var_10_text_choices = {'No reagents': 1.0,
+ 'All reagents are bio-based': 1.0,
+ 'Some reagents are bio-based': 0.5,
+ 'None of the reagents are from bio-based sources': 0.0
+ }
+
+var_10_text.set('select')
+
+dropDown_10 = OptionMenu(tab10, var_10_text, *var_10_text_choices.keys())
+dropDown_10.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_10.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+def change_dropdown_10(*args):
+ global var_10
+ var_10 = None
+ var_10 = var_10_text_choices[var_10_text.get()]
+ print('var_10:' + str(var_10))
+ chartPlotter()
+
+
+var_10_text.trace('w', change_dropdown_10)
+
+W_10 = weightChoice(10, 0, tab10, weight_10)
+
+# *****************************************************************************************************************
+# TAB 11
+# *****************************************************************************************************************
+content_11 = tab(tab11, text1='Toxic reagents should be eliminated or replaced.',
+ text2='Does the method involve the use of toxic reagents or solvents?')
+
+var_11a_text = StringVar(tab11)
+# Dictionary with options
+var_11a_text_choices = {'No': 1.0,
+ 'Yes': 0.0}
+var_11a_text.set('Select')
+
+dropDown_11a = OptionMenu(tab11, var_11a_text, *var_11a_text_choices.keys())
+dropDown_11a.config(wraplength=250, bg='white', justify=LEFT, width=40, anchor='w')
+dropDown_11a.grid(sticky='w', row=2, column=0, padx=8, pady=8)
+
+
+def enabler_11b():
+ if float(var_11a_text_choices[var_11a_text.get()]) == 0.0:
+ return 'enabled'
+ else:
+ return 'disabled'
+
+
+amount_var11b = StringVar(tab11)
+amount_var11b.set(0.0)
+
+
+def change_dropdown_11a(*args):
+ global var_11
+ var_11 = 1.0
+ var_11 = var_11a_text_choices[var_11a_text.get()]
+ Label(tab11, text='Amount of toxic reagents or solvents in g or mL:', wraplength=300, justify=LEFT).grid(sticky='w', row=3, column=0, padx=8, pady=8)
+ reagent_entry_11 = ttk.Entry(tab11, textvariable=amount_var11b, width=15, state=enabler_11b())
+ reagent_entry_11.grid(sticky='w', row=4, column=0, padx=8, pady=8)
+
+ reagent_entry_11.bind('<Return>', change_dropdown_11a)
+ ttk.Button(tab11, text='Set', command=change_dropdown_11a).grid(row=5, column=0, padx=8, pady=8)
+
+ if float(var_11a_text_choices[var_11a_text.get()]) != 1.0:
+ try:
+
+ if float(amount_var11b.get()) < 0.1:
+ var_11 = 0.8
+ elif float(amount_var11b.get()) > 50.0:
+ var_11 = 0.0
+ else:
+ var_11 = abs(-0.129 * log(float(amount_var11b.get())) + 0.5012) # absolute value to avoid negative
+
+ except ValueError:
+ tkinter.messagebox.showerror(title='Value error', message='The amount has to be a float or an integer, e.g. 0.14 or 21.')
+ else:
+ pass
+
+ chartPlotter()
+ print(var_11)
+
+
+var_11a_text.trace('w', change_dropdown_11a)
+
+W_11 = weightChoice(10, 0, tab11, weight_11)
+
+# *****************************************************************************************************************
+# TAB 12
+# *****************************************************************************************************************
+content_12 = tab(tab12, text1='Operator\'s safety should be increased.',
+ text2='Select the threats which are not avoided:')
+
+varA = IntVar()
+varB = IntVar()
+varC = IntVar()
+varD = IntVar()
+varE = IntVar()
+varF = IntVar()
+varG = IntVar()
+
+ttk.Checkbutton(tab12, text='toxic to aquatic life', variable=varA).grid(row=2, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='bioacumulative', variable=varB).grid(row=3, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='persistent', variable=varC).grid(row=4, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='highly flammable', variable=varD).grid(row=5, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='highly oxidizable', variable=varE).grid(row=6, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='explosive', variable=varF).grid(row=7, sticky='w', padx=8)
+ttk.Checkbutton(tab12, text='corrosive', variable=varG).grid(row=8, sticky='w', padx=8)
+
+
+def testPrint():
+ # print(varA.get(), varB.get(), varC.get(), varD.get(), varE.get(), varF.get(), varG.get())
+ global var_12a
+ var_12a = (varA.get() + varB.get() + varC.get() + varD.get() + varE.get() + varF.get() + varG.get())
+ # print(var_12a)
+ global var_12
+ if var_12a == 0:
+ var_12 = 1.0
+ elif var_12a == 1:
+ var_12 = 0.8
+ elif var_12a == 2:
+ var_12 = 0.6
+ elif var_12a == 3:
+ var_12 = 0.4
+ elif var_12a == 4:
+ var_12 = 0.2
+ else:
+ var_12 = 0.0
+ print('var_12: %f' % var_12)
+
+ chartPlotter()
+
+
+ttk.Button(tab12, text='Set', command=testPrint).grid(row=9, column=0, padx=8, pady=8)
+
+W_12 = weightChoice(10, 0, tab12, weight_12)
+
+##################################################################################################
+
+# pack the tab parent and its tabs:
+tab_parent.pack(expand=1, fill='both')
+
+# ttk.Button(leftFrame, text='Print score', command=printScore).pack(side=BOTTOM)
+
+# generate the default chart at the beginning:
+chartPlotter()
+
+
+############################################################################################################
+
+# generate the report in .pdf:
+def generateReport():
+ # connect a float in range 0.0 : 1.0 to a colour in a spectrum from red to yellow to green (256 discrete colour values):
+ def colorMapper(value):
+ cmap = LinearSegmentedColormap.from_list('rg', ["red", "yellow", "green"], N=256)
+ mapped_color = int(value * 255)
+ color = cmap(mapped_color)
+ color_255 = []
+ for band in color:
+ color_255.append(int(band * 255))
+ return tuple(color_255)
+
+ pdf = FPDF('P', 'mm', 'A4')
+ pdf.set_font('Arial', '', 10)
+ pdf.add_page()
+ pdf.set_margins(left=30, top=30)
+
+ # save a temp image to the program's location:
+ plt.savefig('temp_figure.png', bbox_inches='tight')
+ # insert image (image, x, y, width):
+ pdf.image('temp_figure.png', 107, 10, 80)
+ # delete the temp file from drive:
+ os.remove('temp_figure.png')
+
+ # insert title (Arial, 'B'old, 14 pt):
+ pdf.set_font('Arial', 'B', 14.0)
+ pdf.ln(10)
+ pdf.cell(100, 12, 'Analytical Greenness report sheet')
+ pdf.set_font('Arial', '', 12)
+ pdf.ln(15)
+
+ now = datetime.now()
+ pdf.cell(100, 12, now.strftime("%d/%m/%Y %H:%M:%S"))
+
+ # Text height is the same as current font size
+ th = pdf.font_size + 2
+
+ # a function to change the colour of a field based on the value:
+ def fieldColor(score):
+ x = colorMapper(score)[0]
+ y = colorMapper(score)[1]
+ z = colorMapper(score)[2]
+ pdf.set_fill_color(x, y, z)
+
+ pdf.ln(70)
+ # populate the table
+ # Table head:
+ pdf.set_font('Arial', 'B', 10)
+ pdf.cell(120, th, 'Criteria', border=0)
+ pdf.cell(15, th, 'Score', border=0)
+ pdf.cell(15, th, 'Weight', border=0)
+ pdf.set_font('Arial', '', 10)
+ pdf.ln(th)
+
+ pdf.set_fill_color(240, 240, 240)
+
+ # Rule 1
+ # Save top coordinate
+ top = pdf.y
+ # Calculate x position of next cell
+ offset = pdf.x + 120
+ pdf.multi_cell(120, th * 0.8, '1. Direct analytical techniques should be applied to avoid sample treatment.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_1)
+ pdf.cell(15, th * 1.6, str(round(var_1, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_1.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 2
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '2. Minimal sample size and minimal number of samples are goals.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_2)
+ pdf.cell(15, th * 1.6, str(round(var_2, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_2.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 3
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '3. If possible, measurements should be performed in situ.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_3)
+ pdf.cell(15, th * 1.6, str(round(var_3, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_3.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 4
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.multi_cell(120, th * 0.8, '4. Integration of analytical processes and operations saves energy and reduces the use of reagents.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_4)
+ pdf.cell(15, th * 1.6, str(round(var_4, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_4.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 5
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '5. Automated and miniaturized methods should be selected.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_5)
+ pdf.cell(15, th * 1.6, str(round(var_5, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_5.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 6
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '6. Derivatization should be avoided.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_6)
+ pdf.cell(15, th * 1.6, str(round(var_6, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_6.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 7
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.multi_cell(120, th * 0.8, '7. Generation of a large volume of analytical waste should be avoided, and proper management of analytical waste should be provided.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_7)
+ pdf.cell(15, th * 1.6, str(round(var_7, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_7.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 8
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.multi_cell(120, th * 0.8, '8. Multi-analyte or multi-parameter methods are preferred versus methods using one analyte at a time.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_8)
+ pdf.cell(15, th * 1.6, str(round(var_8, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_8.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 9
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '9. The use of energy should be minimized.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_9)
+ pdf.cell(15, th * 1.6, str(round(var_9, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_9.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 10
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '10. Reagents obtained from renewable sources should be preferred.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_10)
+ pdf.cell(15, th * 1.6, str(round(var_10, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_10.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 11
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '11. Toxic reagents should be eliminated or replaced.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_11)
+ pdf.cell(15, th * 1.6, str(round(var_11, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_11.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # Rule 12
+ top = pdf.y
+ offset = pdf.x + 120
+ pdf.cell(120, th * 1.6, '12. Operator\'s safety should be increased.', border=1, fill=True)
+ # Reset y coordinate
+ pdf.y = top
+ # Move to computed offset
+ pdf.x = offset
+ fieldColor(var_12)
+ pdf.cell(15, th * 1.6, str(round(var_12, 2)), border=1, fill=True, align='C')
+ pdf.set_fill_color(240, 240, 240)
+ pdf.cell(15, th * 1.6, str(weight_12.get()), border=1, fill=True, align='C')
+ pdf.ln(th * 2)
+
+ # output the pdf:
+ def savePDF():
+ ftypes = [('PDF file', '.pdf'), ('All files', '*')]
+ filename = filedialog.asksaveasfilename(filetypes=ftypes, defaultextension='.pdf')
+ # save the pdf
+ pdf.output(filename, 'F')
+ # open the file in the system default viewer:
+ os.system('start ' + filename)
+
+ savePDF()
+
+
+# add the report functionality to the file menu:
+FileMenu.add_command(label='Generate report', command=generateReport)
+FileMenu.add_separator()
+
+# add a button to refresh the chart:
+refreshButton = ttk.Button(leftFrame, text='RE-GENERATE PLOT', width=20,
+ command=lambda: [printScore(),
+ clearFrame(rightFrame),
+ pieChart(),
+ print_variables()
+ ])
+refreshButton.pack(side=BOTTOM, anchor=SE)
+
+##########################################################################################################
+
+
+##################################################################################################
+root.mainloop() # to keep the window continuously on, otherwise it shall disappear