Calculate splitting (sparky script)

From NMR Wiki

1 Usage
2 Installation
- 2.1 Macintosh
- 2.2 Bugs
3 Code

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 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()