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RMSDF_color.py
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RMSDF_color.py
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from tkinter import *
import matplotlib.pyplot as plt
from matplotlib.font_manager import FontProperties
import numpy as np
from tkinter import filedialog
import matplotlib.colors as mcolors
import matplotlib.patches as mpatch
plt.rcParams.update({'font.size':24})
root = Tk()
root.title("Selct RMSD files to be plotted")
root.geometry("900x800")
def processxvg(filename):
x, y = [], []
with open(filename) as f:
for line in f:
if line[0] != "#" and line[0] != "@":
cols = line.split()
if len(cols) == 2:
x.append(float(cols[0]))
y.append(float(cols[1]))
return x,y
"""
def random_color():
levels = range(32,256,32)
return tuple(random.choice(levels) for _ in range(3))
"""
def browsefunc():
global filename
filename = filedialog.askopenfilename()
pathlabel.config(text=filename)
def addbox():
global e
browsebutton = Button(root, text="Browse", command=browsefunc)
browsebutton.grid(row = 5, column = 1,sticky = W)
leg_label = Label(root, text= "Enter legend name:", font =("Helvetica", "10") )
leg_label.grid(row = 5,column =2)
e = Entry(root, width = 20)
e.grid(row = 5,column = 3,sticky = E)
my_label = Label(root, text= "Add file: select xvg file(s)\n Plot: plot the graph \n Save: save high res image \n Show map: shows colour map \n Enter curve name for the legend and color code from the map", font =("Helvetica", "15"))
my_label.grid(row = 0,column =1, sticky=E)
f, ax = plt.subplots(figsize=(20, 10))
ax.set_xlabel("Time (ns)", fontsize="35", labelpad=25)
ax.set_ylabel("RMSD (nm)", fontsize="35" , labelpad=25)
plt.ion()
pathlabel = Label(root)
pathlabel.grid(row =1, column = 1 )
col_label = Label(root, text= "Enter the color code from color map", font =("Helvetica", "10") )
col_label.grid(row = 7,column =1)
colorcode = Entry(root)
colorcode.grid(row = 7,column = 2,sticky = E)
def clicked1():
(x, y) = processxvg(filename)
ax.plot(x,y)
ax.plot(x,y,label = e.get(), color = colorcode.get())
ax.legend(bbox_to_anchor=(1, 1))
plt.show()
def savefile():
(x, y) = processxvg(filename)
ax.plot(x,y)
ax.plot(x,y,label = e.get(),color = colorcode.get())
ax.legend(bbox_to_anchor=(1, 1))
plt.savefig("High resoltion.jpeg",dpi=800)
def showcolourmap():
overlap = {name for name in mcolors.CSS4_COLORS
if f'xkcd:{name}' in mcolors.XKCD_COLORS}
fig = plt.figure(figsize=[9, 5])
ax = fig.add_axes([0, 0, 1, 1])
n_groups = 3
n_rows = len(overlap) // n_groups + 1
for j, color_name in enumerate(sorted(overlap)):
css4 = mcolors.CSS4_COLORS[color_name]
xkcd = mcolors.XKCD_COLORS[f'xkcd:{color_name}'].upper()
# Pick text colour based on perceived luminance.
rgba = mcolors.to_rgba_array([css4, xkcd])
luma = 0.299 * rgba[:, 0] + 0.587 * rgba[:, 1] + 0.114 * rgba[:, 2]
css4_text_color = 'k' if luma[0] > 0.5 else 'w'
xkcd_text_color = 'k' if luma[1] > 0.5 else 'w'
col_shift = (j // n_rows) * 3
y_pos = j % n_rows
text_args = dict(fontsize=10, weight='bold' if css4 == xkcd else None)
ax.add_patch(mpatch.Rectangle((0 + col_shift, y_pos), 1, 1, color=css4))
ax.add_patch(mpatch.Rectangle((1 + col_shift, y_pos), 1, 1, color=xkcd))
ax.text(0.5 + col_shift, y_pos + .7, css4,
color=css4_text_color, ha='center', **text_args)
ax.text(1.5 + col_shift, y_pos + .7, xkcd,
color=xkcd_text_color, ha='center', **text_args)
ax.text(2 + col_shift, y_pos + .7, f' {color_name}', **text_args)
for g in range(n_groups):
ax.hlines(range(n_rows), 3*g, 3*g + 2.8, color='0.7', linewidth=1)
ax.text(0.5 + 3*g, -0.3, 'X11/CSS4', ha='center')
ax.text(1.5 + 3*g, -0.3, 'xkcd', ha='center')
ax.set_xlim(0, 3 * n_groups)
ax.set_ylim(n_rows, -1)
ax.axis('off')
plt.show()
add_files_button = Button(root, text ="Add files", command = addbox)
add_files_button.grid(row = 2, column = 1)
plotbutton = Button(root, text ="Plot", command = clicked1 )
plotbutton.grid(row = 2, column = 2)
save_button = Button(root, text ="Save", command = savefile)
save_button.grid(row = 4, column = 1)
colourmapbutton = Button(root, text ="Show map", command = showcolourmap)
colourmapbutton.grid(row = 4, column = 2)
root.mainloop()