Calculate splitting (sparky script)
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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
On Mac's sparky's default installation directory is
/Applications/Sparky.app/Contents/Resources/
so the script should go to directory
/Applications/Sparky.app/Contents/Resources/python/sparky
Bugs
Looks like this macro does not account for splitting sign correctly, this is most likely sparky issue - not something that can be fixed in this script.
Info window won't go away when "ok" button is clicked.
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()
