From 9195e67a3ba6e541fc4257b2a2ecfcae27616449 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Agnieszka=20=C5=BBaba?= <azaba@agh.edu.pl>
Date: Mon, 14 Jul 2025 21:34:58 +0200
Subject: [PATCH 1/2] fractionation factors for different S and temp

---
 .../Zaba_et_al/fractionation_factors.ipynb    | 169 ++++++++++++++++++
 1 file changed, 169 insertions(+)
 create mode 100644 examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb

diff --git a/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb b/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb
new file mode 100644
index 000000000..fefc5150a
--- /dev/null
+++ b/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb
@@ -0,0 +1,169 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "id": "initial_id",
+   "metadata": {
+    "collapsed": true,
+    "ExecuteTime": {
+     "end_time": "2025-07-14T18:42:23.295115Z",
+     "start_time": "2025-07-14T18:42:23.287266Z"
+    }
+   },
+   "source": [
+    "import numpy as np\n",
+    "from matplotlib import pyplot\n",
+    "from functools import partial\n",
+    "from open_atmos_jupyter_utils import show_plot\n",
+    "\n",
+    "from PySDM import Formulae\n",
+    "from PySDM.physics import si"
+   ],
+   "outputs": [],
+   "execution_count": 71
+  },
+  {
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-07-14T19:16:41.463007Z",
+     "start_time": "2025-07-14T19:16:41.449038Z"
+    }
+   },
+   "cell_type": "code",
+   "source": [
+    "formulae = Formulae(\n",
+    "    isotope_equilibrium_fractionation_factors=\"MerlivatAndNief1967+Majoube1970+Majoube1971\",\n",
+    "    isotope_kinetic_fractionation_factors=\"JouzelAndMerlivat1984\",\n",
+    "    isotope_diffusivity_ratios=\"Stewart1975\"\n",
+    ")\n",
+    "\n",
+    "saturation = np.linspace(.7, 1.1, 7)\n",
+    "temperature_C = np.linspace(-30, 0)\n",
+    "temperature = formulae.trivia.C2K(temperature_C) * si.K\n"
+   ],
+   "id": "5f8f76c80c1d2286",
+   "outputs": [],
+   "execution_count": 126
+  },
+  {
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-07-14T19:16:41.836941Z",
+     "start_time": "2025-07-14T19:16:41.833451Z"
+    }
+   },
+   "cell_type": "code",
+   "source": [
+    "alpha_liquid = formulae.isotope_equilibrium_fractionation_factors.alpha_l_2H(temperature)\n",
+    "alpha_kinetic = partial(formulae.isotope_kinetic_fractionation_factors.alpha_kinetic, alpha_equilibrium=alpha, D_ratio_heavy_to_light=formulae.isotope_diffusivity_ratios.ratio_2H_heavy_to_light(temperature))\n",
+    "alpha_ice = formulae.isotope_equilibrium_fractionation_factors.alpha_i_2H(temperature)"
+   ],
+   "id": "810fcbb7b502850d",
+   "outputs": [],
+   "execution_count": 127
+  },
+  {
+   "metadata": {
+    "ExecuteTime": {
+     "end_time": "2025-07-14T19:34:08.839335Z",
+     "start_time": "2025-07-14T19:34:07.644009Z"
+    }
+   },
+   "cell_type": "code",
+   "source": [
+    "for S in saturation:\n",
+    "    alpha = alpha_liquid * alpha_kinetic(saturation=S)\n",
+    "    pyplot.plot(alpha, temperature_C, 'k', alpha=0.1)\n",
+    "    pyplot.annotate(f'{S:.3g}', xy=(alpha[4], temperature_C[4]), rotation=55, color='k', alpha=0.5, size=10)\n",
+    "\n",
+    "pyplot.plot(alpha_kinetic(saturation=1)*alpha_ice, temperature_C, label='wrt ice')\n",
+    "print(alpha[3]/alpha[0])\n",
+    "pyplot.plot(alpha_kinetic(saturation=1)*alpha_liquid, temperature_C, label='wrt liquid')\n",
+    "pyplot.gca().set(\n",
+    "    xlabel='Fractionation factor',\n",
+    "    ylabel=\"Temperature [K]\",\n",
+    ")\n",
+    "pyplot.gca().invert_yaxis()\n",
+    "pyplot.legend()\n",
+    "show_plot()\n"
+   ],
+   "id": "2f1aeb9076b01e6f",
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "0.9965711674381411\n"
+     ]
+    },
+    {
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From 93a965f425b5836a8ddb8557f2ddef86ffec26a3 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Agnieszka=20=C5=BBaba?= <azaba@agh.edu.pl>
Date: Tue, 15 Jul 2025 21:06:08 +0200
Subject: [PATCH 2/2] fix args naming

---
 .../Zaba_et_al/fractionation_factors.ipynb    | 76 +++++++++----------
 1 file changed, 36 insertions(+), 40 deletions(-)

diff --git a/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb b/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb
index fefc5150a..7193ed0cb 100644
--- a/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb
+++ b/examples/PySDM_examples/Zaba_et_al/fractionation_factors.ipynb
@@ -6,8 +6,8 @@
    "metadata": {
     "collapsed": true,
     "ExecuteTime": {
-     "end_time": "2025-07-14T18:42:23.295115Z",
-     "start_time": "2025-07-14T18:42:23.287266Z"
+     "end_time": "2025-07-15T18:53:32.653518Z",
+     "start_time": "2025-07-15T18:53:30.861075Z"
     }
    },
    "source": [
@@ -20,13 +20,13 @@
     "from PySDM.physics import si"
    ],
    "outputs": [],
-   "execution_count": 71
+   "execution_count": 1
   },
   {
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2025-07-14T19:16:41.463007Z",
-     "start_time": "2025-07-14T19:16:41.449038Z"
+     "end_time": "2025-07-15T18:53:33.014638Z",
+     "start_time": "2025-07-15T18:53:32.737631Z"
     }
    },
    "cell_type": "code",
@@ -38,47 +38,58 @@
     ")\n",
     "\n",
     "saturation = np.linspace(.7, 1.1, 7)\n",
+    "\n",
+    "# temperature_C might be replaced with temperature profile\n",
     "temperature_C = np.linspace(-30, 0)\n",
     "temperature = formulae.trivia.C2K(temperature_C) * si.K\n"
    ],
    "id": "5f8f76c80c1d2286",
    "outputs": [],
-   "execution_count": 126
+   "execution_count": 2
   },
   {
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2025-07-14T19:16:41.836941Z",
-     "start_time": "2025-07-14T19:16:41.833451Z"
+     "end_time": "2025-07-15T18:53:34.101574Z",
+     "start_time": "2025-07-15T18:53:33.022297Z"
     }
    },
    "cell_type": "code",
    "source": [
-    "alpha_liquid = formulae.isotope_equilibrium_fractionation_factors.alpha_l_2H(temperature)\n",
-    "alpha_kinetic = partial(formulae.isotope_kinetic_fractionation_factors.alpha_kinetic, alpha_equilibrium=alpha, D_ratio_heavy_to_light=formulae.isotope_diffusivity_ratios.ratio_2H_heavy_to_light(temperature))\n",
-    "alpha_ice = formulae.isotope_equilibrium_fractionation_factors.alpha_i_2H(temperature)"
+    "alpha_l = formulae.isotope_equilibrium_fractionation_factors.alpha_l_2H(temperature)\n",
+    "alpha_l_kinetic = partial(\n",
+    "    formulae.isotope_kinetic_fractionation_factors.alpha_kinetic,\n",
+    "    alpha_equilibrium=alpha_l,\n",
+    "    D_ratio_heavy_to_light=formulae.isotope_diffusivity_ratios.ratio_2H_heavy_to_light(temperature)\n",
+    ")\n",
+    "\n",
+    "alpha_i = formulae.isotope_equilibrium_fractionation_factors.alpha_i_2H(temperature)\n",
+    "alpha_i_kinetic = partial(\n",
+    "    formulae.isotope_kinetic_fractionation_factors.alpha_kinetic,\n",
+    "    alpha_equilibrium=alpha_i,\n",
+    "    D_ratio_heavy_to_light=formulae.isotope_diffusivity_ratios.ratio_2H_heavy_to_light(temperature)\n",
+    ")"
    ],
    "id": "810fcbb7b502850d",
    "outputs": [],
-   "execution_count": 127
+   "execution_count": 3
   },
   {
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2025-07-14T19:34:08.839335Z",
-     "start_time": "2025-07-14T19:34:07.644009Z"
+     "end_time": "2025-07-15T18:53:34.418783Z",
+     "start_time": "2025-07-15T18:53:34.110259Z"
     }
    },
    "cell_type": "code",
    "source": [
     "for S in saturation:\n",
-    "    alpha = alpha_liquid * alpha_kinetic(saturation=S)\n",
+    "    alpha = alpha_l * alpha_l_kinetic(saturation=S)\n",
     "    pyplot.plot(alpha, temperature_C, 'k', alpha=0.1)\n",
     "    pyplot.annotate(f'{S:.3g}', xy=(alpha[4], temperature_C[4]), rotation=55, color='k', alpha=0.5, size=10)\n",
     "\n",
-    "pyplot.plot(alpha_kinetic(saturation=1)*alpha_ice, temperature_C, label='wrt ice')\n",
-    "print(alpha[3]/alpha[0])\n",
-    "pyplot.plot(alpha_kinetic(saturation=1)*alpha_liquid, temperature_C, label='wrt liquid')\n",
+    "pyplot.plot(alpha_i_kinetic(saturation=1)*alpha_i, temperature_C, label='wrt ice')\n",
+    "pyplot.plot(alpha_l_kinetic(saturation=1)*alpha_l, temperature_C, label='wrt liquid')\n",
     "pyplot.gca().set(\n",
     "    xlabel='Fractionation factor',\n",
     "    ylabel=\"Temperature [K]\",\n",
@@ -89,19 +100,12 @@
    ],
    "id": "2f1aeb9076b01e6f",
    "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "0.9965711674381411\n"
-     ]
-    },
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-   "execution_count": 149
+   "execution_count": 4
   },
   {
    "metadata": {
     "ExecuteTime": {
-     "end_time": "2025-07-14T19:23:49.618983Z",
-     "start_time": "2025-07-14T19:23:49.615602Z"
+     "end_time": "2025-07-15T18:53:34.461114Z",
+     "start_time": "2025-07-15T18:53:34.459575Z"
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    },
    "cell_type": "code",
    "source": "",
-   "id": "3a1b25d03fa7c846",
+   "id": "79642bd18579086a",
    "outputs": [],
    "execution_count": null
-  },
-  {
-   "metadata": {},
-   "cell_type": "code",
-   "outputs": [],
-   "execution_count": null,
-   "source": "",
-   "id": "79642bd18579086a"
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