Calculate splitting (sparky script)
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===Macintosh=== | ===Macintosh=== | ||
| + | Put file coupling.py with contents below into directory | ||
| + | |||
| + | /Applications/Sparky.app/Contents/Resources/python/sparky | ||
==Code== | ==Code== | ||
Revision as of 22:23, 8 April 2008
Contents |
Usage
Open some 2D or 3D data file in sparky, select two peaks, type 'pd'. Splittings in Hz will be shown in a pop up window.
Installation
- install code below into <path_to_sparky>/python/sparky/coupling.py
- register script with 'pd' hotkeys in the sparky_site.py file by adding line shown below to the peak_menu array
('pd', 'Calculate coupling', ('coupling','show_dialog')),
Macintosh
Put file coupling.py with contents below into directory
/Applications/Sparky.app/Contents/Resources/python/sparky
Code
import string
import noesy
import pyutil
import sputil
import tkutil
def show_dialog(session):
tk = session.tk
window = Tkinter.Toplevel(tk)
view = session.selected_view()
spectrum = view.spectrum
peaks = spectrum.selected_peaks()
num_peaks = len(peaks)
if num_peaks != 2:
message = 'Select two peaks!'
else:
p1 = peaks[0]
p2 = peaks[1]
dim = len(p1.position)
message =
lbl = ('Delta W1:','Delta W2:','Delta W3:')
for i in range(dim):
#x y z must correspond to actual xyz (axis order!)
#print hertz instead of ppms
ppm = spectrum.hz_per_ppm[i]
delta = (p1.position[i] - p2.position[i])*ppm
delta = '%.2f' % delta
message = message + lbl[i] + str(delta) + '\n'
lbl = Tkinter.Label(window,text=message)
lbl.pack()
btn = Tkinter.Button(window,text='ok')
btn.pack()
