From c11952c7eff1b2dcfe894d9db5c4acb61fb68467 Mon Sep 17 00:00:00 2001
From: Amir Mirzanejad <aqm6884@psu.edu>
Date: Thu, 7 Sep 2023 16:11:31 -0400
Subject: [PATCH] Delete plot.ipynb
---
plot.ipynb | 133 -----------------------------------------------------
1 file changed, 133 deletions(-)
delete mode 100644 plot.ipynb
diff --git a/plot.ipynb b/plot.ipynb
deleted file mode 100644
index 83931c1..0000000
--- a/plot.ipynb
+++ /dev/null
@@ -1,133 +0,0 @@
-{
- "cells": [
- {
- "cell_type": "code",
- "execution_count": 4,
- "id": "99d587ca-7160-4848-8ee1-858ee39ad93f",
- "metadata": {},
- "outputs": [
- {
- "data": {
- "text/html": [
- "<iframe\n",
- " scrolling=\"no\"\n",
- " width=\"1020px\"\n",
- " height=\"1020\"\n",
- " src=\"iframe_figures/figure_4.html\"\n",
- " frameborder=\"0\"\n",
- " allowfullscreen\n",
- "></iframe>\n"
- ]
- },
- "metadata": {},
- "output_type": "display_data"
- }
- ],
- "source": [
- "# improt dependecies\n",
- "import plotly\n",
- "import plotly.io as pio\n",
- "pio.renderers.default = \"iframe\"\n",
- "\n",
- "# The data array called \"data\"\n",
- "data = [\n",
- " [0.0, 0.1, 0.1, 0.0, 0.0, -0.1, -0.1, -0.1, 0.0, 0.0, 0.0, 0.0],\n",
- " [0.1, 0.1, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0],\n",
- " [0.6, 0.6, 0.6, 0.7, 0.6, 0.5, 0.3, 0.2, 0.2, 0.3, 0.3, 0.4],\n",
- " [2.4, 2.0, 1.7, 1.4, 1.1, 0.8, 0.7, 0.6, 0.6, 0.7, 0.7, 0.7],\n",
- " [5.8, 4.9, 4.2, 3.4, 2.5, 1.7, 1.2, 0.9, 0.8, 0.8, 0.8, 0.9],\n",
- " [11.2, 9.5, 7.6, 5.5, 3.7, 2.5, 1.8, 1.3, 1.1, 1.1, 1.1, 1.2],\n",
- " [19.9, 17.7, 15.6, 13.4, 10.9, 8.0, 4.8, 2.8, 1.9, 1.5, 1.4, 1.5],\n",
- " [47.3, 41.0, 34.5, 28.9, 24.2, 19.8, 15.2, 10.9, 7.0, 3.7, 2.0, 1.6],\n",
- " [65.0, 60.9, 53.3, 43.6, 33.3, 24.2, 16.4, 10.6, 6.5, 3.9, 2.5 , 2.2],\n",
- " [66.0, 65.2, 61.7, 54.8, 45.1, 36.1, 27.5, 19.5, 12.4, 6.7, 3.6, 2.9],\n",
- " [66.0, 65.4, 61.6, 53.6, 43.5, 33.2, 23.5, 15.5, 9.6, 5.5, 3.4, 3.0],\n",
- " [66.0, 65.8, 63.3, 57.0, 48.3, 38.8, 29.6, 21.1, 13.7, 7.8, 4.0, 3.1],\n",
- " [64.6, 65.7, 67.0, 66.0, 59.4, 48.9, 37.7, 27.2, 18.0, 10.8, 7.3, 6.7],\n",
- " [63.3, 65.0, 67.6, 68.4, 62.9, 50.9, 38.1, 27.0, 18.6, 13.3, 10.8, 10.7],\n",
- " [61.7, 63.3, 67.3, 70.3, 68.4, 58.4, 45.6, 34.2, 25.5, 19.7, 16.7, 16.7],\n",
- " [59.4, 61.3, 65.7, 71.2, 73.7, 69.0, 59.1, 47.7, 37.2, 29.1, 25.3, 24.8],\n",
- " [56.5, 58.9, 64.7, 72.8, 78.7, 77.8, 70.7, 60.2, 50.5, 42.3, 37.6, 36.2],\n",
- " [52.7, 54.9, 61.6, 70.4, 80.6, 89.1, 89.3, 79.6, 67.6, 57.3, 50.4, 48.6],\n",
- " [42.9, 46.2, 56.1, 71.7, 91.1, 116.0, 123.5, 101.6, 79.0, 62.7, 51.7, 48.1]\n",
- "]\n",
- "\n",
- "# Apply the Gaussian filter\n",
- "sigma = [1.5, 2]\n",
- "data_smooth = scipy.ndimage.gaussian_filter(data, sigma)\n",
- "\n",
- "# Mirror the data along the y-axis\n",
- "data_smooth_symmetric = np.concatenate((np.fliplr(data_smooth), data_smooth), axis=1)\n",
- "\n",
- "# Define custom color scale\n",
- "colorscale = [[0, 'orange'], [1, 'yellow']]\n",
- "\n",
- "fig = go.Figure()\n",
- "\n",
- "# Generate x and y indices\n",
- "x = np.linspace(-1, 1, data_smooth_symmetric.shape[1])\n",
- "y = np.linspace(0, 1, data_smooth_symmetric.shape[0])\n",
- "\n",
- "# Add surface trace without contours, using the symmetric data\n",
- "fig.add_trace(go.Surface(x=x, y=y, z=data_smooth_symmetric, colorscale=colorscale, showscale=True))\n",
- "\n",
- "# Add lines that correspond to constant y values\n",
- "for i in range(data_smooth_symmetric.shape[0]):\n",
- " fig.add_trace(go.Scatter3d(x=x, y=np.full_like(x, y[i]), z=data_smooth_symmetric[i, :], mode='lines', \n",
- " line=dict(color='black', width=5), showlegend=False))\n",
- "\n",
- "# Add thick blue line at x=0\n",
- "fig.add_trace(go.Scatter3d(x=np.full_like(y, 0), y=y, z=data_smooth_symmetric[:, data_smooth.shape[1]], mode='lines', \n",
- " line=dict(color='blue', width=15), showlegend=False))\n",
- "\n",
- "# Add thick red lines at x=first and x=last\n",
- "fig.add_trace(go.Scatter3d(x=np.full_like(y, -1), y=y, z=data_smooth_symmetric[:, 0], mode='lines', \n",
- " line=dict(color='red', width=10), showlegend=False))\n",
- "fig.add_trace(go.Scatter3d(x=np.full_like(y, 1), y=y, z=data_smooth_symmetric[:, -1], mode='lines', \n",
- " line=dict(color='red', width=10), showlegend=False))\n",
- "\n",
- "# Adjust position of camera\n",
- "camera_params = dict(up=dict(x=1.25,y=0,z=1), center=dict(x=0,y=0,z=0), eye=dict(x=2.25,y=-2.25,z=1.75))\n",
- "\n",
- "fig.update_layout(scene_camera=camera_params)\n",
- "\n",
- "fig.update_layout(title='3D PES', autosize=True,\n",
- " scene = dict(xaxis = dict(title='Geometry Interpolation between Paths', title_font_family=\"Arial\", title_font_color='black'), \n",
- " yaxis = dict(title='Reaction Progress / a.u.', title_font_family=\"Arial\", title_font_color='black'),\n",
- " zaxis = dict(title='Relative Energy / kcal mol', title_font_family=\"Arial\", title_font_color='black'),),\n",
- " width=1000, height=1000, margin=dict(l=65, r=100, b=65, t=90))\n",
- "\n",
- "fig.show()"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": null,
- "id": "e8b23fb9-adba-416b-b21a-7cb4c3e3647a",
- "metadata": {},
- "outputs": [],
- "source": []
- }
- ],
- "metadata": {
- "kernelspec": {
- "display_name": "Python 3 (ipykernel)",
- "language": "python",
- "name": "python3"
- },
- "language_info": {
- "codemirror_mode": {
- "name": "ipython",
- "version": 3
- },
- "file_extension": ".py",
- "mimetype": "text/x-python",
- "name": "python",
- "nbconvert_exporter": "python",
- "pygments_lexer": "ipython3",
- "version": "3.10.8"
- }
- },
- "nbformat": 4,
- "nbformat_minor": 5
-}
--
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