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Remove Diffusion kinetics
1 parent 221d358 commit 9fced96

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src/radicalpy/kinetics.py

Lines changed: 0 additions & 27 deletions
Original file line numberDiff line numberDiff line change
@@ -20,33 +20,6 @@ def rate_constant(self) -> float:
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return self.rate
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class Diffusion(KineticsRelaxationBase):
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def __init__(self, r_sigma=5e-10, r0=9e-10, diffusion_coefficient=1e-9):
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self.r_sigma = r_sigma
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self.r0 = r0
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self.diffusion_coefficient = diffusion_coefficient
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numerator = self.r_sigma * (self.r0 - self.r_sigma)
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denominator = self.r0 * np.sqrt(4 * np.pi * self.diffusion_coefficient)
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self.term0 = numerator / denominator
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self.term1 = ((self.r0 - self.r_sigma) ** 2) / (4 * self.diffusion_coefficient)
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def adjust_product_probabilities(
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self, product_probabilities: np.ndarray, time: np.ndarray
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) -> np.ndarray:
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product_probabilities *= (
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self.term0 * time ** (-3 / 2) * np.exp(-self.term1 / time)
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)
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def __repr__(self):
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lines = [
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self._name(),
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f"r_sigma: {self.r_sigma}",
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f"r0: {self.r0}",
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f"diffusion_coefficient: {self.diffusion_coefficient}",
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]
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return "\n".join(lines)
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class KineticsBase(LiouvilleKineticsRelaxationBase):
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@staticmethod
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def _convert(Q: np.ndarray) -> np.ndarray:

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