diff --git a/main.py b/main.py
index 877288895d43a9ef31528b1732639644e8e55c61..1574751bb13eb19a64353aa51cc094d446cafeab 100644
--- a/main.py
+++ b/main.py
@@ -17,7 +17,7 @@ from datetime import datetime
# start the main app:
root = tk.Tk()
-root.title('AGREEPrep - Analytical Greenness Metric for Sample Preparation')
+root.title('AGREEprep - Analytical Greenness Metric for Sample Preparation')
root.geometry('760x450')
root.iconbitmap('AGREEPrep_icon.ico')
# fix the window dimensions:
@@ -188,12 +188,12 @@ def reset_scores():
criteria[1].radiovar.set(5)
criteria[2].radiovar.set(2)
criteria[3].radiovar.set(4)
- criteria[4].radiovar.set(4)
+ criteria[4].radiovar.set(1)
criteria[5].radiovar.set(3)
criteria[6].radiovar.set(1)
criteria[7].radiovar.set(4)
- criteria[8].radiovar.set(3)
- criteria[9].radiovar.set(4)
+ criteria[8].radiovar.set(2)
+ criteria[9].radiovar.set(3)
create_plot()
@@ -324,12 +324,12 @@ criteria[0].radiovar.set(1)
criteria[1].radiovar.set(5)
criteria[2].radiovar.set(2)
criteria[3].radiovar.set(4)
-criteria[4].radiovar.set(4)
+criteria[4].radiovar.set(1)
criteria[5].radiovar.set(3)
criteria[6].radiovar.set(1)
criteria[7].radiovar.set(4)
-criteria[8].radiovar.set(3)
-criteria[9].radiovar.set(4)
+criteria[8].radiovar.set(2)
+criteria[9].radiovar.set(3)
def calculate_score():
@@ -458,7 +458,7 @@ class Report:
# insert title (Helvetica, 'B'old, 14 pt):
self.pdf.set_font('Helvetica', 'B', 18)
self.pdf.ln(20)
- self.pdf.cell(100, 12, 'AGREEPrep')
+ self.pdf.cell(100, 12, 'AGREEprep')
self.pdf.set_font('Helvetica', '', 12)
self.pdf.ln(10)
self.pdf.multi_cell(55, 4, 'Analytical Greenness Metric for Sample Preparation')
@@ -529,7 +529,7 @@ class Report:
create_report_field('8.', self.tabs[7], self.criteria[7],
('Approximate energy consumption per analysis [W]: ' +
- str(round(float(self.criteria[7].valuevar.get()), 2))))
+ str(round(float(self.criteria[7].valuevar.get()), 2))))
create_report_field('9.', self.tabs[8], self.criteria[8],
(self.criteria[8].optionvar.get()))
@@ -619,11 +619,14 @@ tab3 = Tab(tab_no='3', title='Sustainability and renewability of materials',
text2='Ratio of the mass of sustainable and renewable materials to the total '
'mass of materials used:', criterion=criteria[2])
-tab3_choices = {'No reagents or only sustainable and renewable materials are used': 1.0,
+tab3_choices = {'Only sustainable and renewable materials are used several times': 1.0,
'> 75% of reagents and materials are sustainable or renewable': 0.75,
- '50-75% of reagents and materials are sustainable or renewable': 0.50,
+ '50-75% of reagents and materials are sustainable or renewable and can only be used once': 0.50,
'25-50% of reagents and materials are sustainable or renewable': 0.25,
- '< 25% of reagents and materials are sustainable or renewable': 0}
+ '< 25% of reagents and materials are sustainable or renewable and can only be used once': 0,
+ 'Sustainable and renewable materials used several times': 1.0,
+ 'Materials are not sustainable or renewable and are used several times': 0.5,
+ 'Materials are not sustainable or renewable and are disposable': 0,}
dropdown3 = ttk.OptionMenu(tab3.frame, criteria[2].optionvar, criteria[2].optionvar.get(), *tab3_choices.keys(),
command=lambda x: change_dropdown(criteria[2], tab3_choices))
# the ttk style for OptionMenu does not include a style for the tk dropdown menu,
@@ -702,7 +705,7 @@ entry5.bind('<Return>', calc_crit_5)
ttk.Button(tab5.frame, text='Set', command=calc_crit_5, width=8).grid(column=0, row=3, padx=80, pady=8, sticky='w')
# --------------------------- TAB6 ---------------------------
-tab6 = Tab(tab_no='6', title='Smaple throughput',
+tab6 = Tab(tab_no='6', title='Sample throughput',
text1='Sample throughput determines the overall duration of the sample preparation stage.',
text2='Input the number of samples that can be prepared in one hour:',
criterion=criteria[5])
@@ -730,6 +733,7 @@ def calc_crit_6(event=None):
create_plot()
+
entry6.bind('<Return>', calc_crit_6)
ttk.Button(tab6.frame, text='Set', command=calc_crit_6, width=8).grid(column=0, row=3, padx=80, pady=8, sticky='w')
@@ -800,7 +804,7 @@ dropdown7b.grid(column=0, row=5, padx=8, pady=8, sticky='w')
# remember to include a drop-down list of generic requirements for typical devices!
tab8 = Tab(tab_no='8', title='Energy consumption',
text1='The power consumption per analysis should be minimized.',
- text2='Input the energy consumption [W] per sample, accounting for the sample throughput:',
+ text2='Input the energy consumption [Wh] per sample, accounting for the sample throughput:',
criterion=criteria[7])
f8 = tk.Frame(tab8.frame, border=2, background=colors['accent'])
@@ -813,13 +817,13 @@ def calc_crit_8(event=None):
try:
if criteria[7].valuevar.get() == 'Input':
criteria[7].textvar.set(1.0)
- elif float(criteria[7].valuevar.get()) / 1000 >= 0.5: # /1000 to input W instead of kW
+ elif float(criteria[7].valuevar.get()) >= 500:
criteria[7].textvar.set(0)
- elif float(criteria[7].valuevar.get()) / 1000 <= 0.01:
+ elif float(criteria[7].valuevar.get()) <= 10:
criteria[7].textvar.set(1.0)
else:
criteria[7].textvar.set(
- abs(-0.264 * log(float(criteria[7].valuevar.get()) / 1000) + 0.1606))
+ abs(-0.252 * log(float(criteria[7].valuevar.get())) + 1.5477))
except ValueError:
messagebox.showerror(title='Value error',
message='The amount has to be a float or an integer, e.g. 0.14 or 21.')
@@ -829,66 +833,6 @@ def calc_crit_8(event=None):
entry8.bind('<Return>', calc_crit_8)
ttk.Button(tab8.frame, text='Set', command=calc_crit_8, width=8).grid(column=0, row=3, padx=80, pady=8, sticky='w')
-# label_tab8 = ttk.Label(tab8.frame, text='If more than one sample is prepared with the sample preparation '
-# 'device, the energetic requirement for the device is divided '
-# 'by the number of samples.',
-# wraplength=280)
-# label_tab8.grid(column=0, row=4, sticky='w')
-
-label_tab8_2 = ttk.Label(tab8.frame, text='Alternatively, select one or several generic devices for '
- 'a rough estimate based on the throughput provided in Criterion #6:',
- wraplength=280)
-label_tab8_2.grid(column=0, row=5, sticky='w')
-
-multiselect_menu8 = ttk.Menubutton(tab8.frame, text='Select used devices')
-multiselect_menu8.grid(column=0, row=6, padx=8, pady=8, sticky='w')
-
-
-class Device:
- def __init__(self, name, wattage):
- self.name = name
- self.wattage = wattage
- self.state = tk.IntVar()
-
-
-# Modify this function to calculate the score:
-def crit_8_rough_estimate():
- comb_wattage = 0
- for instrument in instruments:
- if instrument.state.get():
- comb_wattage += instrument.wattage
- else:
- pass
- if criteria[5].valuevar.get() == 'Input':
- messagebox.showerror(title='Value error',
- message='Please fill in the throughput value in Criterion #6.')
- else:
- criteria[7].valuevar.set(comb_wattage / float(criteria[5].valuevar.get()))
- calc_crit_8()
-
-
-# open an external list of sample prep instruments and corresponding wattage {'Freeze dryer: 1000,}
-def load_dict():
- dict_of_devices = open('list_of_devices.config', 'r').read()
- dvcs = ast.literal_eval(dict_of_devices)
- return dvcs
-
-
-devices = load_dict()
-
-# create a list of objects of the Devices class from the external dictionary
-instruments = []
-for device in devices:
- instruments.append(Device(name=device, wattage=devices[device]))
-
-multiselect_menu8.menu = tk.Menu(multiselect_menu8, tearoff=0)
-multiselect_menu8['menu'] = multiselect_menu8.menu
-
-for instrument in instruments:
- multiselect_menu8.menu.add_checkbutton(label=instrument.name, variable=instrument.state,
- command=crit_8_rough_estimate,
- background=colors['background'], activebackground=colors['accent'])
-
# --------------------------- TAB9 ---------------------------
tab9 = Tab(tab_no='9', title='Post-sample preparation configuration for analysis',
text1='The prepared sample matrix should be compatible with the analytical instrument, '
@@ -922,7 +866,7 @@ tab10 = Tab(tab_no='10', title='Operator\'s safety',
'labelling used chemicals) and physical nature:',
criterion=criteria[9])
-tab10_choices = {'No hazards': 1.0,
+tab10_choices = {'No hazards or no exposure': 1.0,
'1 hazard': 0.75,
'2 hazards': 0.50,
'3 hazards': 0.25,
@@ -953,3 +897,4 @@ def main():
main()
+