forked from IPKM/nmreval
71 lines
2.2 KiB
Python
71 lines
2.2 KiB
Python
import numpy as np
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from nmreval.utils.constants import *
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r"""
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Create user-defined fitfunctions using this template.
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Order in params and ext_params must agree with order in list p, i.e. p[0] is A_{infty}, p[1] is beta_1,
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and C_{delta} is p[2].
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Choices are passed to the function as extra arguments (a and g)
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Sub- and superscripts of multiple characters are surrounded by braces.
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Use Latex notation for special characters (greek letters, infinity,...).
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Put a "r" in front of strings with backslashes.
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Known constants are:
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* kB: Boltzmann constant (8.6173e-5 eV/K)
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* N_A: Avogadro numbaer (6.02214129e23 1/mol)
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* R: Gas constant (5.1895e19 eV/(K*mol))
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* e: elementary charge (1.602176487e-19 C)
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* mu0: magnetic constant (4e-7*pi N/A^2)
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* h: Planck constant (6.6260693e-34 Js)
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* hbar: reduced PLack constant (=h/(2*pi))
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* Eu: Euler-Mascheroni constant (=-psi(1))
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Gyromagnetic values of 1H, 2H, 7Li, 13C and 19F are available via gamma['nucleus'] (including factor 2pi, so in s^-1).
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class Template(object):
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name = 'Template'
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type = 'User defined'
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equation = r'A_{\infty} x^2 - \beta_{1} exp(-x) + C_{\delta} + \gamma_{1H}'
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params = [r'A_{\infty}', r'\beta_{1}']
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bounds = [(0, None), (7, 8)]
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ext_params = [r'C_{\delta}']
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choices = [('a', {'choice 1': 'x', 'choice 2': 'inv_x'}), ('g', gamma)]
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@staticmethod
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def func(p, x, a, g):
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if a == 'x':
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x = x
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elif a == 'inv_x':
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x = 1/x
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return p[0] * x**2 - kB * p[1] * np.exp(-x) + p[2] + g
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"""
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class Template:
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name = 'Template'
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type = 'User defined'
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equation = r'A_{\infty} x^{2} - k_{B} \beta_{1} exp(-x) + C_{\delta} + \gamma'
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params = [r'A_{\infty}', r'\beta_{1}', r'C_{\delta}']
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bounds = [(0, None), (7, 8), (None, None)]
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choices = [('name in dialog', 'c1',
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{'Increase by': 'increase', 'Invert': 'inv_x'}),
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('\gamma', 'g', gamma)]
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@staticmethod
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def func(x,
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a_inf, beta, delta,
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c1='inv_x', gamma=gamma['1H']):
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if c1 == 'increase':
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x = x
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elif c1 == 'inv_x':
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x = 1/x
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else:
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x = x
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return a_inf * x**2 - kB * beta * np.exp(-x) + delta + gamma
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