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Line_Intensity_GUI_4.0.py
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Line_Intensity_GUI_4.0.py
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from hapi import *
import matplotlib.pyplot as plt
import numpy as np
import tkinter as tk
from tkinter import ttk, messagebox
import os
import csv
import ttkthemes as ttkth
from datetime import datetime
# Get the current date and time
current_time = datetime.now()
print(f"The HITRAN database current date is {current_time}") # database current date
# Define the molecules and their corresponding IDs for demonstration purposes
MOLECULES = {
"H2O": 1,
"CO2": 2,
"O3": 3,
"N2O": 4,
"CO": 5,
"CH4": 6,
"O2": 7,
"NO": 8,
"SO2": 9,
"NO2": 10,
"NH3": 11,
"HNO3": 12,
"OH": 13,
"HF": 14,
"HCl": 15,
"HBr": 16,
"HI": 17,
"ClO": 18,
"OCS": 19,
"H2CO": 20,
"HOCl": 21,
"N2": 22,
"HCN": 23,
"CH3Cl": 24,
"H2O2": 25,
"C2H2": 26,
"C2H6": 27,
"PH3": 28,
"COF2": 29,
"SF6": 30,
"H2S": 31,
"HCOOH": 32,
"HO2": 33,
"O": 34,
"ClONO2": 35,
"NO+": 36,
"HOBr": 37,
"C2H4": 38,
"CH3OH": 39,
"CH3Br": 40,
"CH3CN": 41,
"CF4": 42,
"C4H2": 43,
"HC3N": 44,
"H2": 45,
"CS": 46,
"SO3": 47,
"C2N2": 48,
"COCl2": 49,
"SO": 50,
"CH3F": 51,
"GeH4": 52,
"CS2": 53,
"CH3I": 54,
"NF3": 55
}
ISOTOPOLOGUES = {
"H2O": {
"H216O": {"id": 1, "abundance": 0.997317},
"H218O": {"id": 2, "abundance": 0.002000},
"H217O": {"id": 3, "abundance": 3.718840e-4},
"HD16O": {"id": 4, "abundance": 3.106930e-4},
"HD18O": {"id": 5, "abundance": 6.230030e-7},
"HD17O": {"id": 6, "abundance": 1.158530e-7},
"D216O": {"id": 7, "abundance": 2.419740e-8}
},
"CO2": {
"12C16O2": {"id": 1, "abundance": 0.984204},
"13C16O2": {"id": 2, "abundance": 0.011057},
"16O12C18O": {"id": 3, "abundance": 0.003947},
"16O12C17O": {"id": 4, "abundance": 7.339890e-4},
"16O13C18O": {"id": 5, "abundance": 4.434460e-5},
"16O13C17O": {"id": 6, "abundance": 8.246230e-6},
"12C18O2": {"id": 7, "abundance": 3.957340e-6},
"17O12C18O": {"id": 8, "abundance": 1.471800e-6},
"12C17O2": {"id": 9, "abundance": 1.368470e-7},
"13C18O2": {"id": 10, "abundance": 4.446000e-8},
"18O13C17O": {"id": 11, "abundance": 1.653540e-8},
"13C17O2": {"id": 12, "abundance": 1.537450e-9}
},
"O3": {
"16O3": {"id": 1, "abundance": 0.992901},
"16O16O18O": {"id": 2, "abundance": 0.003982},
"16O18O16O": {"id": 3, "abundance": 0.001991},
"16O16O17O": {"id": 4, "abundance": 7.404750e-4},
"16O17O16O": {"id": 5, "abundance": 3.702370e-4}
},
"N2O": {
"14N216O": {"id": 1, "abundance": 0.990333},
"14N15N16O": {"id": 2, "abundance": 0.003641},
"15N14N16O": {"id": 3, "abundance": 0.003641},
"14N218O": {"id": 4, "abundance": 0.001986},
"14N217O": {"id": 5, "abundance": 3.692800e-4}
},
"CO": {
"12C16O": {"id": 1, "abundance": 0.986544},
"13C16O": {"id": 2, "abundance": 0.011084},
"12C18O": {"id": 3, "abundance": 0.001978},
"12C17O": {"id": 4, "abundance": 3.678670e-4},
"13C18O": {"id": 5, "abundance": 2.222500e-5},
"13C17O": {"id": 6, "abundance": 4.132920e-6}
},
"CH4": {
"12CH4": {"id": 1, "abundance": 0.988274},
"13CH4": {"id": 2, "abundance": 0.011103},
"12CH3D": {"id": 3, "abundance": 6.157510e-4},
"13CH3D": {"id": 4, "abundance": 6.917850e-6}
},
"O2": {
"16O2": {"id": 1, "abundance": 0.995262},
"16O18O": {"id": 2, "abundance": 0.003991},
"16O17O": {"id": 3, "abundance": 7.422350e-4}
},
"NO": {
"14N16O": {"id": 1, "abundance": 0.993974},
"15N16O": {"id": 2, "abundance": 0.003654},
"14N18O": {"id": 3, "abundance": 0.001993}
},
"SO2": {
"32S16O2": {"id": 1, "abundance": 0.945678},
"34S16O2": {"id": 2, "abundance": 0.041950},
"33S16O2": {"id": 3, "abundance": 0.007464},
"16O32S18O": {"id": 4, "abundance": 0.003793}
},
"NO2": {
"14N16O2": {"id": 1, "abundance": 0.991616},
"15N16O2": {"id": 2, "abundance": 0.003646}
},
"NH3": {
"14NH3": {"id": 1, "abundance": 0.995872},
"15NH3": {"id": 2, "abundance": 0.003661}
},
"HNO3": {
"H14N16O3": {"id": 1, "abundance": 0.989110},
"H15N16O3": {"id": 2, "abundance": 0.003636}
},
"OH": {
"16OH": {"id": 1, "abundance": 0.997473},
"18OH": {"id": 2, "abundance": 0.002000},
"16OD": {"id": 3, "abundance": 1.553710e-4}
},
"HF": {
"H19F": {"id": 1, "abundance": 0.999844},
"D19F": {"id": 2, "abundance": 1.557410e-4}
},
"HCl": {
"H35Cl": {"id": 1, "abundance": 0.757587},
"H37Cl": {"id": 2, "abundance": 0.242257},
"D35Cl": {"id": 3, "abundance": 1.180050e-4},
"D37Cl": {"id": 4, "abundance": 3.773500e-5}
},
"HBr": {
"H79Br": {"id": 1, "abundance": 0.506781},
"H81Br": {"id": 2, "abundance": 0.493063},
"D79Br": {"id": 3, "abundance": 7.893840e-5},
"D81Br": {"id": 4, "abundance": 7.680160e-5}
},
"HI": {
"H127I": {"id": 1, "abundance": 0.999844},
"D127I": {"id": 2, "abundance": 1.557410e-4}
},
"ClO": {
"35Cl16O": {"id": 1, "abundance": 0.755908},
"37Cl16O": {"id": 2, "abundance": 0.241720}
},
"OCS": {
"16O12C32S": {"id": 1, "abundance": 0.937395},
"16O12C34S": {"id": 2, "abundance": 0.041583},
"16O13C32S": {"id": 3, "abundance": 0.010531},
"16O12C33S": {"id": 4, "abundance": 0.007399},
"18O12C32S": {"id": 5, "abundance": 0.001880},
"16O13C34S": {"id": 6, "abundance": 4.671760e-4}
},
"H2CO": {
"H212C16O": {"id": 1, "abundance": 0.986237}
},
"HOCl": {
"H16O35Cl": {"id": 1, "abundance": 0.755790},
"H16O37Cl": {"id": 2, "abundance": 0.241683}
},
"N2": {
"14N2": {"id": 1, "abundance": 0.992687},
"14N15N": {"id": 2, "abundance": 0.007299}
},
"HCN": {
"H12C14N": {"id": 1, "abundance": 0.985114},
"H13C14N": {"id": 2, "abundance": 0.011068},
"H12C15N": {"id": 3, "abundance": 0.003622}
},
"CH3Cl": {
"12CH335Cl": {"id": 1, "abundance": 0.748937},
"12CH337Cl": {"id": 2, "abundance": 0.239491}
},
"H2O2": {
"H216O2": {"id": 1, "abundance": 0.994952}
},
"C2H2": {
"12C2H2": {"id": 1, "abundance": 0.977599},
"H12C13CH": {"id": 2, "abundance": 0.021966},
"H12C12CD": {"id": 3, "abundance": 3.045500e-4}
},
"C2H6": {
"12C2H6": {"id": 1, "abundance": 0.976990},
"12CH313CH3": {"id": 2, "abundance": 0.021953}
},
"PH3": {
"31PH3": {"id": 1, "abundance": 0.999533}
},
"COF2": {
"12C16O19F2": {"id": 1, "abundance": 0.986544},
"13C16O19F2": {"id": 2, "abundance": 0.011084}
},
"H2S": {
"H232S": {"id": 1, "abundance": 0.949884},
"H234S": {"id": 2, "abundance": 0.042137},
"H233S": {"id": 3, "abundance": 0.007498}
},
"HCOOH": {
"H12C16O16OH": {"id": 1, "abundance": 0.983898}
},
"HO2": {
"H16O2": {"id": 1, "abundance": 0.995107}
},
"O": {
"16O": {"id": 1, "abundance": 0.997628}
},
"NO+": {
"14N16O+": {"id": 1, "abundance": 0.993974}
},
"HOBr": {
"H16O79Br": {"id": 1, "abundance": 0.505579},
"H16O81Br": {"id": 2, "abundance": 0.491894}
},
"C2H4": {
"12C2H4": {"id": 1, "abundance": 0.977294},
"12CH213CH2": {"id": 2, "abundance": 0.021959}
},
"CH3OH": {
"12CH316OH": {"id": 1, "abundance": 0.985930}
},
"CH3Br": {
"12CH379Br": {"id": 1, "abundance": 0.500995},
"12CH381Br": {"id": 2, "abundance": 0.487433}
},
"CH3CN": {
"12CH312C14N": {"id": 1, "abundance": 0.973866}
},
"C4H2": {
"12C4H2": {"id": 1, "abundance": 0.955998}
},
"HC3N": {
"H12C314N": {"id": 1, "abundance": 0.963346}
},
"H2": {
"H2": {"id": 1, "abundance": 0.999688},
"HD": {"id": 2, "abundance": 3.114320e-4}
},
"CS": {
"12C32S": {"id": 1, "abundance": 0.939624},
"12C34S": {"id": 2, "abundance": 0.041682},
"13C32S": {"id": 3, "abundance": 0.010556},
"12C33S": {"id": 4, "abundance": 0.007417}
},
"SO3": {
"32S16O3": {"id": 1, "abundance": 0.943434}
},
"C2N2": {
"12C214N2": {"id": 1, "abundance": 0.970752}
},
"COCl2": {
"12C16O35Cl2": {"id": 1, "abundance": 0.566392},
"12C16O35Cl37Cl": {"id": 2, "abundance": 0.362235}
},
"SO": {
"32S16O": {"id": 1, "abundance": 0.947926},
"34S16O": {"id": 2, "abundance": 0.042050},
"32S18O": {"id": 3, "abundance": 0.001901}
},
"CH3F": {
"12CH319F": {"id": 1, "abundance": 0.988428}
},
"GeH4": {
"74GeH4": {"id": 1, "abundance": 0.365172},
"72GeH4": {"id": 2, "abundance": 0.274129},
"70GeH4": {"id": 3, "abundance": 0.205072},
"73GeH4": {"id": 4, "abundance": 0.077552},
"76GeH4": {"id": 5, "abundance": 0.077552}
},
"CS2": {
"12C32S2": {"id": 1, "abundance": 0.892811},
"32S12C34S": {"id": 2, "abundance": 0.079210},
"32S12C33S": {"id": 3, "abundance": 0.014094},
"13C32S2": {"id": 4, "abundance": 0.010031}
},
"CH3I": {
"12CH3127I": {"id": 1, "abundance": 0.988428}
}
}
def wavenumber_to_wavenumber(lower, upper):
return lower, upper, lambda x: x # No conversion needed for wavenumber
def wavelength_to_wavenumber(lower, upper):
return 1e4 / upper, 1e4 / lower, lambda x: 1e4 / np.array(x) # Convert wavenumber to wavelength
def frequency_to_wavenumber(lower, upper):
return lower * 1e9 / (3e10), upper * 1e9 / (3e10), lambda x: np.array(x) * 3e10 / 1e9 # Convert wavenumber to frequency
unit_conversion_map = {
"Wavenumber (cm-1)": wavenumber_to_wavenumber,
"Wavelength (μm)": wavelength_to_wavenumber,
"Frequency (GHz)": frequency_to_wavenumber
}
def on_molecule_selected(*args):
# Clear the isotopologue dropdown
print(f'Molecule selected: {molecule_var.get()}')
isotopologue_dropdown['values'] = []
isotopologue_var.set('')
# Update the isotopologue dropdown based on the selected molecule
molecule = molecule_var.get()
if molecule in ISOTOPOLOGUES:
isotopologues = list(ISOTOPOLOGUES[molecule].keys())
isotopologue_dropdown['values'] = isotopologues
root.update()
def download_data(*args):
molecule = molecule_var.get()
isotopologue = isotopologue_var.get()
lower_bound = float(lower_bound_var.get())
upper_bound = float(upper_bound_var.get())
unit_conversion_func = unit_conversion_map[unit_var.get()]
lower_bound, upper_bound, x_conversion_func = unit_conversion_func(lower_bound, upper_bound)
db_begin('data')
try:
filename = f'{molecule}_{isotopologue}_{lower_bound}_{upper_bound}.csv'
with open(filename, mode='w', newline='') as file:
writer = csv.writer(file)
writer.writerow(['X', 'Y']) # header row
if isotopologue == "All":
x_common = np.linspace(lower_bound, upper_bound, 1000) # Common x-values
y_total = np.zeros_like(x_common)
for iso, data in ISOTOPOLOGUES[molecule].items():
try:
fetch(molecule, MOLECULES[molecule], data["id"], lower_bound, upper_bound)
x, y = getStickXY(molecule)
x = x_conversion_func(x)
y_interp = np.interp(x_common, x, y, left=0, right=0) # Interpolate y-values to common x-values
y_total += y_interp * data["abundance"]
except:
# If data retrieval fails for an isotopologue, skip it and continue
continue
for x_val, y_val in zip(x_common, y_total):
writer.writerow([x_val, y_val])
else:
isotopologue_group = ISOTOPOLOGUES[molecule][isotopologue]["id"]
fetch(molecule, MOLECULES[molecule], isotopologue_group, lower_bound, upper_bound)
x, y = getStickXY(molecule)
x = x_conversion_func(x)
for x_val, y_val in zip(x, y):
writer.writerow([x_val, y_val])
messagebox.showinfo("Data Downloaded", f"Data has been downloaded to {os.path.abspath(filename)}")
except Exception as e:
messagebox.showerror("Error", f"An error occurred: {e}")
def fetch_and_plot():
molecule = molecule_var.get()
isotopologue = isotopologue_var.get()
lower_bound = float(lower_bound_var.get())
upper_bound = float(upper_bound_var.get())
y_axis = y_axis_var.get()
unit_conversion_func = unit_conversion_map[unit_var.get()]
lower_bound, upper_bound, x_conversion_func = unit_conversion_func(lower_bound, upper_bound)
db_begin('data')
try:
if isotopologue == "All":
x_common = np.linspace(lower_bound, upper_bound, 1000) # Common x-values
y_total = np.zeros_like(x_common)
for iso, data in ISOTOPOLOGUES[molecule].items():
try:
fetch(molecule, MOLECULES[molecule], data["id"], lower_bound, upper_bound)
x, y = getStickXY(molecule)
x = x_conversion_func(x)
y_interp = np.interp(x_common, x, y, left=0, right=0) # Interpolate y-values to common x-values
y_total += y_interp * data["abundance"]
# TODO: Use VMR to replace the abundance, or make a new table column para when Choosing ALL)
except:
# If data retrieval fails for an isotopologue, skip it and continue
continue
plt.plot(x_common, y_total)
else:
isotopologue_group = ISOTOPOLOGUES[molecule][isotopologue]["id"]
fetch(molecule, MOLECULES[molecule], isotopologue_group, lower_bound, upper_bound)
x, y = getStickXY(molecule)
x = x_conversion_func(x)
plt.plot(x, y)
plt.title(f"Stick Spectrum of {molecule}")
plt.xlabel(unit_var.get())
plt.ylabel("Intensity (cm-1 mol-1 cm2)")
if y_axis.lower() == 'log':
plt.yscale('log')
plt.show()
except Exception as e:
messagebox.showerror("Error", f"An error occurred: {e}")
# Create the main window
root = ttkth.ThemedTk(theme="Arc")
root.title("Line Intensity GUI 4.0")
# Create and set variables
molecule_var = tk.StringVar()
isotopologue_var = tk.StringVar()
lower_bound_var = tk.StringVar()
upper_bound_var = tk.StringVar()
y_axis_var = tk.StringVar(value="Linear")
unit_var = tk.StringVar(value="Wavenumber (cm-1)")
# Create widgets
ttk.Label(root, text="Choose your molecule:").grid(row=0, column=0, padx=10, pady=5)
molecule_dropdown = ttk.Combobox(root, textvariable=molecule_var, values=list(MOLECULES.keys()))
molecule_dropdown.grid(row=0, column=1, padx=10, pady=5)
molecule_dropdown.bind("<<ComboboxSelected>>", on_molecule_selected)
ttk.Label(root, text="Choose Isotopologue:").grid(row=1, column=0, padx=10, pady=5)
isotopologue_dropdown = ttk.Combobox(root, textvariable=isotopologue_var)
isotopologue_dropdown.grid(row=1, column=1, padx=10, pady=5)
ttk.Label(root, text="Choose your lower bound:").grid(row=2, column=0, padx=10, pady=5)
ttk.Entry(root, textvariable=lower_bound_var).grid(row=2, column=1, padx=10, pady=5)
ttk.Label(root, text="Choose your upper bound:").grid(row=3, column=0, padx=10, pady=5)
ttk.Entry(root, textvariable=upper_bound_var).grid(row=3, column=1, padx=10, pady=5)
ttk.Label(root, text="Scale:").grid(row=4, column=0, padx=10, pady=5)
ttk.Combobox(root, textvariable=y_axis_var, values=["Linear", "Log"]).grid(row=4, column=1, padx=10, pady=5)
ttk.Label(root, text="Choose unit type:").grid(row=5, column=0, padx=10, pady=5)
ttk.Combobox(root, textvariable=unit_var, values=["Wavenumber (cm-1)", "Wavelength (μm)", "Frequency (GHz)"]).grid(row=5, column=1, padx=10, pady=5)
ttk.Button(root, text="Fetch and Plot", command=fetch_and_plot).grid(row=6, column=0, columnspan=2, pady=20)
ttk.Button(root, text="Download Data", command=download_data).grid(row=7, column=0, columnspan=2, pady=20)
molecule_var.trace("w", on_molecule_selected)
root.mainloop()