""""Functions for calculating first-order spectra.
The nmrsim.firstorder module provides the following functions:
* multiplet: performs first-order splitting of a signal into multiple signals.
* first_order_spin_system: provides a peaklist for several nuclei, using the
same v/J parameters that are used for second-order spin systems.
See nmrsim.qm for details on these parameters.
"""
from nmrsim.math import reduce_peaks
def _doublet(plist, J):
"""
Applies a *J* coupling to each signal in a list of (frequency, intensity)
signals, creating two half-intensity signals at +/- *J*/2.
Parameters
---------
plist : [(float, float)...]
a list of (frequency{Hz}, intensity) tuples.
J : float
The coupling constant in Hz.
Returns
-------
[(float, float)...]
a list of (frequency, intensity) tuples.
"""
res = []
for v, i in plist:
res.append((v - J / 2, i / 2))
res.append((v + J / 2, i / 2))
return res
# TODO: consider making the multiplet and nmrsim.Multiplet arguments similar
[docs]def multiplet(signal, couplings):
"""
Splits a set of signals into first-order multiplets.
Parameters
---------
signal : (float, float)
a (frequency (Hz), intensity) tuple;
couplings : [(float, int)...]
A list of (*J*, # of nuclei) tuples. The order of the tuples in
couplings does not matter.
e.g. to split a signal into a *dt, J* = 8, 5 Hz, use:
``couplings = [(8, 2), (5, 3)]``
Returns
-------
[(float, float)...]
a sorted peaklist for the multiplet that results from splitting the
signal by each J.
"""
res = [signal]
for coupling in couplings:
for _ in range(coupling[1]):
res = _doublet(res, coupling[0])
return sorted(reduce_peaks(res))
[docs]def first_order_spin_system(v, J):
"""
Create a first-order peaklist of several multiplets from the same v/J
arguments used for qm calculations.
This allows a user to model several multiplets at once, rather than
creating each multiplet individually. It also provides a "toggle" where
the user, or a higher-level function/class (such as nmrsim.SpinSystem)
can decide whether a spin system is modeled as first order or second order.
Parameters
----------
v : array-like [float...]
an array of frequencies
J : 2D array-like (square)
a matrix of J coupling constants
Returns
-------
[(float, float)...]
a combined peaklist of signals for all the multiplets in the spin
system.
"""
result = []
for i, v_ in enumerate(v):
couplings = ((j, 1) for j in J[i] if j != 0)
signal = multiplet((v_, 1), couplings)
result += signal
return reduce_peaks(sorted(result))