nqrduck/nqr-blochsimulator
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Changed the way the nuclear spin is defined.

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This commit is contained in:
jupfi 2024-06-04 16:25:50 +02:00
parent 83a4889748
commit f0ce8840b7
3 changed files with 25 additions and 12 deletions
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27
src/nqr_blochsimulator/classes/sample.py
View file

@ -13,17 +13,18 @@ class Sample:
def __init__( def __init__(
self, self,
name : str, name : str,
density : float, atoms : float,
molar_mass : float,
resonant_frequency : float, resonant_frequency : float,
gamma : float, gamma : float,
nuclear_spin : float, nuclear_spin : str,
spin_factor : float, spin_factor : float,
powder_factor : float, powder_factor : float,
filling_factor : float, filling_factor : float,
T1 : float, T1 : float,
T2 : float, T2 : float,
T2_star : float, T2_star : float,
density : float,
molar_mass : float,
atom_density=None, atom_density=None,
sample_volume=None, sample_volume=None,
sample_length=None, sample_length=None,
@ -36,16 +37,14 @@ class Sample:
---------- ----------
name : str name : str
The name of the sample. The name of the sample.
density : float atoms : float
The density of the sample (g/m^3 or kg/m^3). The number of atoms in the sample.
molar_mass : float
The molar mass of the sample (g/mol or kg/mol).
resonant_frequency : float resonant_frequency : float
The resonant frequency of the sample in MHz. The resonant frequency of the sample in MHz.
gamma : float gamma : float
The gamma value of the sample in MHz/T. The gamma value of the sample in MHz/T.
nuclear_spin : float nuclear_spin : string
The nuclear spin quantum number of the sample. The nuclear spin quantum number of the sample. Can be half-integer spin.
spin_factor : float spin_factor : float
The spin transition factor of the sample. The spin transition factor of the sample.
powder_factor : float powder_factor : float
@ -58,6 +57,10 @@ class Sample:
The spin-spin relaxation time of the sample in microseconds. The spin-spin relaxation time of the sample in microseconds.
T2_star : float T2_star : float
The effective spin-spin relaxation time of the sample in microseconds. The effective spin-spin relaxation time of the sample in microseconds.
density : float
The density of the sample (g/m^3 or kg/m^3).
molar_mass : float
The molar mass of the sample (g/mol or kg/mol).
atom_density : float, optional atom_density : float, optional
The atom density of the sample (atoms per cm^3). By default None. The atom density of the sample (atoms per cm^3). By default None.
sample_volume : float, optional sample_volume : float, optional
@ -68,6 +71,7 @@ class Sample:
The diameter of the sample m(m). By default None. The diameter of the sample m(m). By default None.
""" """
self.name = name self.name = name
self.atoms = atoms
self.density = density self.density = density
self.molar_mass = molar_mass self.molar_mass = molar_mass
self.resonant_frequency = resonant_frequency * 1e6 self.resonant_frequency = resonant_frequency * 1e6
@ -83,8 +87,11 @@ class Sample:
self.sample_volume = sample_volume self.sample_volume = sample_volume
self.sample_length = sample_length self.sample_length = sample_length
self.sample_diameter = sample_diameter self.sample_diameter = sample_diameter
if self.atoms == 0:
self.calculate_atoms() self.calculate_atoms()
# These are helper methods that are used to calculate different parameters of the sample.
def calculate_atoms(self): def calculate_atoms(self):
""" """
Calculate the number of atoms in the sample per volume unit. This only works if the sample volume and atom density are provided. Calculate the number of atoms in the sample per volume unit. This only works if the sample volume and atom density are provided.
@ -103,6 +110,8 @@ class Sample:
else: else:
self.atoms = self.avogadro * self.density / self.molar_mass self.atoms = self.avogadro * self.density / self.molar_mass
logger.debug(f"Number of atoms in the sample: {self.atoms}")
def pauli_spin_matrices(self, spin): def pauli_spin_matrices(self, spin):
""" """
Generate the spin matrices for a given spin value. Generate the spin matrices for a given spin value.

5
src/nqr_blochsimulator/classes/simulation.py
View file

@ -313,10 +313,13 @@ class Simulation:
""" """
u = 4 * np.pi * 1e-7 # permeability of free space u = 4 * np.pi * 1e-7 # permeability of free space
num, den = self.sample.nuclear_spin.split("/")
nuclear_spin = float(num) / float(den)
magnetization = ( magnetization = (
( (
(self.sample.gamma * 2 * self.sample.atoms) (self.sample.gamma * 2 * self.sample.atoms)
/ (2 * self.sample.nuclear_spin + 1) / (2 * nuclear_spin + 1)
) )
* (h**2 * self.sample.resonant_frequency) * (h**2 * self.sample.resonant_frequency)
/ (Boltzmann * self.temperature) / (Boltzmann * self.temperature)

3
tests/simulation.py
View file

@ -13,11 +13,12 @@ class TestSimulation(unittest.TestCase):
def setUp(self): def setUp(self):
self.sample = Sample( self.sample = Sample(
"BiPh3", "BiPh3",
atoms=0,
density=1.585e6, # g/m^3 density=1.585e6, # g/m^3
molar_mass=440.3, # g/mol molar_mass=440.3, # g/mol
resonant_frequency=83.56e6, # Hz resonant_frequency=83.56e6, # Hz
gamma=43.42, # MHz/T gamma=43.42, # MHz/T
nuclear_spin= 9 / 2, nuclear_spin= "9/2",
spin_factor=1.94 spin_factor=1.94
powder_factor=0.75, powder_factor=0.75,
filling_factor=0.7, filling_factor=0.7,