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103 lines
3.5 KiB
Python
103 lines
3.5 KiB
Python
from math import pi, sqrt
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class Sample:
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"""
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A class to represent a sample for NQR (Nuclear Quadrupole Resonance) Bloch Simulation.
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"""
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avogadro = 6.022e23
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def __init__(
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self,
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name,
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density,
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molar_mass,
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resonant_frequency,
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gamma,
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nuclear_spin,
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spin_factor,
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powder_factor,
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filling_factor,
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T1,
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T2,
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T2_star,
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atom_density=None,
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sample_volume=None,
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sample_length=None,
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sample_diameter=None,
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):
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"""
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Constructs all the necessary attributes for the sample object.
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Parameters
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----------
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name : str
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The name of the sample.
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density : float
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The density of the sample (g/m^3 or kg/m^3).
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molar_mass : float
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The molar mass of the sample (g/mol or kg/mol).
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resonant_frequency : float
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The resonant frequency of the sample in Hz.
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gamma : float
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The gamma value of the sample in Hz/T.
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nuclear_spin : float
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The nuclear spin quantum number of the sample.
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spin_factor : float
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The spin factor of the sample.
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powder_factor : float
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The powder factor of the sample.
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filling_factor : float
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The filling factor of the sample.
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T1 : float
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The spin-lattice relaxation time of the sample in seconds.
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T2 : float
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The spin-spin relaxation time of the sample in seconds.
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T2_star : float
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The effective spin-spin relaxation time of the sample in seconds.
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atom_density : float, optional
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The atom density of the sample (atoms per cm^3). By default None.
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sample_volume : float, optional
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The volume of the sample (m^3). By default None.
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sample_length : float, optional
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The length of the sample (m). By default None.
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sample_diameter : float, optional
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The diameter of the sample (m). By default None.
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"""
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self.name = name
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self.density = density
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self.molar_mass = molar_mass
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self.resonant_frequency = resonant_frequency
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self.gamma = gamma
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self.nuclear_spin = nuclear_spin
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self.spin_factor = spin_factor
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self.powder_factor = powder_factor
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self.filling_factor = filling_factor
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self.T1 = T1
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self.T2 = T2
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self.T2_star = T2_star
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self.atom_density = atom_density
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self.sample_volume = sample_volume
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self.sample_length = sample_length
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self.sample_diameter = sample_diameter
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self.calculate_atoms()
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def calculate_atoms(self):
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"""
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Calculate the number of atoms in the sample per volume unit. This only works if the sample volume and atom density are provided.
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Also the sample should be cylindrical.
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If atom density and sample volume are provided, use these to calculate the number of atoms.
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If not, use Avogadro's number, density, and molar mass to calculate the number of atoms.
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"""
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if self.atom_density and self.sample_volume:
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self.atoms = (
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self.atom_density
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* self.sample_volume
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/ 1e-6
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/ (self.sample_volume * self.sample_length / self.sample_diameter)
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)
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else:
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self.atoms = self.avogadro * self.density / self.molar_mass
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