diff --git a/docs/tutorial/analysis.ipynb b/docs/tutorial/analysis.ipynb new file mode 100644 index 000000000..ad2837300 --- /dev/null +++ b/docs/tutorial/analysis.ipynb @@ -0,0 +1,225 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "id": "TOqzF3QC_p6U" + }, + "source": [ + "# Tutorial: Analysis\n", + "\n", + "In this tutorial, we analyze a simple trajectroy as an example. The trajectory is taken from the real case [the thermal decomposition of CL-20](cl20.md).\n", + "\n", + "Download this trajectory using `wget`:" + ] + }, + { + "cell_type": "code", + "execution_count": 7, + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "8tAra7vQ_JOL", + "outputId": "d44cc292-1e6c-4735-88e1-21c685b6d885" + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "--2022-11-05 08:51:40-- https://raw.githubusercontent.com/tongzhugroup/TRAJREAX/f10a5c2cab77d3f3b659d9dd08256ae7b27c2820/cl20/cl20.lammpstrj\n", + "Resolving raw.githubusercontent.com (raw.githubusercontent.com)... 185.199.109.133, 185.199.110.133, 185.199.111.133, ...\n", + "Connecting to raw.githubusercontent.com (raw.githubusercontent.com)|185.199.109.133|:443... connected.\n", + "HTTP request sent, awaiting response... 200 OK\n", + "Length: 920127 (899K) [text/plain]\n", + "Saving to: ‘cl20.lammpstrj’\n", + "\n", + " 0K .......... .......... .......... .......... .......... 5% 4.24M 0s\n", + " 50K .......... .......... .......... .......... .......... 11% 5.15M 0s\n", + " 100K .......... .......... .......... .......... .......... 16% 24.7M 0s\n", + " 150K .......... .......... .......... .......... .......... 22% 20.2M 0s\n", + " 200K .......... .......... .......... .......... .......... 27% 7.99M 0s\n", + " 250K .......... .......... .......... .......... .......... 33% 42.7M 0s\n", + " 300K .......... .......... .......... .......... .......... 38% 38.7M 0s\n", + " 350K .......... .......... .......... .......... .......... 44% 40.9M 0s\n", + " 400K .......... .......... .......... .......... .......... 50% 54.6M 0s\n", + " 450K .......... .......... .......... .......... .......... 55% 58.8M 0s\n", + " 500K .......... .......... .......... .......... .......... 61% 9.66M 0s\n", + " 550K .......... .......... .......... .......... .......... 66% 45.7M 0s\n", + " 600K .......... .......... .......... .......... .......... 72% 38.5M 0s\n", + " 650K .......... .......... .......... .......... .......... 77% 80.2M 0s\n", + " 700K .......... .......... .......... .......... .......... 83% 70.4M 0s\n", + " 750K .......... .......... .......... .......... .......... 89% 68.7M 0s\n", + " 800K .......... .......... .......... .......... .......... 94% 67.0M 0s\n", + " 850K .......... .......... .......... .......... ........ 100% 79.9M=0.05s\n", + "\n", + "2022-11-05 08:51:41 (18.5 MB/s) - ‘cl20.lammpstrj’ saved [920127/920127]\n", + "\n" + ] + } + ], + "source": [ + "%%bash\n", + "wget https://raw.githubusercontent.com/tongzhugroup/TRAJREAX/f10a5c2cab77d3f3b659d9dd08256ae7b27c2820/cl20/cl20.lammpstrj -O cl20.lammpstrj" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "PmUV6VDyALqi" + }, + "source": [ + "Then use `reacnetgenerator` to analyze it. Note the order of elements (`H C N O`) MUST map to those in the trajectory." + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "AgVDORot8sfl", + "outputId": "bd357812-f3f7-4dee-e5cf-6a793b542ee6" + }, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "2022-11-05 08:51:46,154 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: ReacNetGenerator: an automatic reaction network generator for reactive\n", + "molecular dynamics simulation.\n", + "\n", + "Please cite: ReacNetGenerator: an automatic reaction network generator\n", + "for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys.,\n", + "2020, 22 (2): 683-691, doi: 10.1039/C9CP05091D\n", + "\n", + "Jinzhe Zeng (jinzhe.zeng@rutgers.edu), Tong Zhu (tzhu@lps.ecnu.edu.cn)\n", + "\n", + "==================\n", + "Features\n", + "==================\n", + "* Processing of MD trajectory containing atomic coordinates or bond orders\n", + "* Hidden Markov Model (HMM) based noise filtering\n", + "* Isomers identifying accoarding to SMILES\n", + "* Generation of reaction network for visualization using force-directed\n", + " algorithm\n", + "* Parallel computing\n", + "\n", + "==================\n", + "Simple example\n", + "==================\n", + "ReacNetGenerator can process any kind of trajectory files containing \n", + "atomic coordinates, e.g. a LAMMPS dump file prepared by running “dump 1\n", + "all custom 100 dump.reaxc id type x y z” in LAMMPS:\n", + "$ reacnetgenerator --type dump -i dump.reaxc -a C H O --nohmm\n", + "where C, H, and O are atomic names in the input file. Analysis report\n", + "will be generated automatically.\n", + "\n", + "Also, ReacNetGenerator can process files containing bond information, \n", + "e.g. LAMMPS bond file:\n", + "$ reacnetgenerator --type bond -i bonds.reaxc -a C H O --nohmm\n", + "\n", + "You can running the following script for help:\n", + "$ reacnetgenerator -h\n", + "\n", + "2022-11-05 08:51:46,154 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Version: 1.6.6.dev24+g068dac4 Creation date: 2018-03-11\n", + "\rRead bond information and Detect molecules: 0timestep [00:00, ?timestep/s]\rRead bond information and Detect molecules: 2timestep [00:01, 1.40timestep/s]\rRead bond information and Detect molecules: 101timestep [00:01, 70.84timestep/s]\n", + "\rSave molecules: 0%| | 0/11 [00:00C+D): 0%| | 0/100 [00:00C+D): 100%|██████████| 100/100 [00:00<00:00, 12790.24timestep/s]\n", + "2022-11-05 08:51:48,583 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Step 4: Done! Time consumed (s): 0.444 (Indentify isomers and collect reaction paths)\n", + "2022-11-05 08:51:48,651 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Step 5: Done! Time consumed (s): 0.068 (Reaction matrix generation)\n", + "2022-11-05 08:51:48,667 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Species are:\n", + "2022-11-05 08:51:48,667 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: 1 [H]C12N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N(N(=O)=O)C1([H])N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N2N(=O)=O\n", + "2022-11-05 08:51:48,667 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: 2 [H]C12NC3([H])N(N(=O)=O)C1([H])N(N(=O)=O)C1([H])N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N2N(=O)=O\n", + "2022-11-05 08:51:48,667 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: 3 O=NO\n", + "2022-11-05 08:51:48,672 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: The position of the species in the network is:\n", + "2022-11-05 08:51:48,672 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: {1: array([-5.95629110e-05, -1.00129074e-04]), 2: array([-0.59480018, -0.99989987]), 3: array([0.59485974, 1. ])}\n", + "2022-11-05 08:51:48,855 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Step 6: Done! Time consumed (s): 0.204 (Draw reaction network)\n", + "2022-11-05 08:51:48,878 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Report is generated. Please see cl20.lammpstrj.html for more details.\n", + "2022-11-05 08:51:48,942 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Step 7: Done! Time consumed (s): 0.087 (Generate analysis report)\n", + "2022-11-05 08:51:48,942 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: ====== Summary ======\n", + "2022-11-05 08:51:48,942 - ReacNetGenerator 1.6.6.dev24+g068dac4 - INFO: Total time(s): 2.787 s\n" + ] + } + ], + "source": [ + "%%bash\n", + "reacnetgenerator -i cl20.lammpstrj -a H C N O --type dump --nohmm" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "PO14aadxA4Cy" + }, + "source": [ + "The results are shown in `cl20.lammpstrj.html`. In addition, we can view an overview of reactions in the trajectory in the command line:" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "id": "GQNtq6mLAoJK", + "outputId": "1fcc9399-5b5b-4fa6-b0aa-f753fcfb9fd2" + }, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "1 [H]C12N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N(N(=O)=O)C1([H])N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N2N(=O)=O->O=NO+[H]C12NC3([H])N(N(=O)=O)C1([H])N(N(=O)=O)C1([H])N(N(=O)=O)C3([H])N(N(=O)=O)C1([H])N2N(=O)=O\n" + ] + } + ], + "source": [ + "%%bash\n", + "cat cl20.lammpstrj.reactionabcd" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "id": "4xL87CdoBPQz" + }, + "source": [ + "Here we can clearly see that the CL-20 molecule is decomposited into a nitrogen dioxide molecule.\n" + ] + } + ], + "metadata": { + "colab": { + "authorship_tag": "ABX9TyN2IDYefbmLYArmNHl2104Q", + "include_colab_link": true, + "provenance": [] + }, + "kernelspec": { + "display_name": "Python 3.10.6 64-bit", + "language": "python", + "name": "python3" + }, + "language_info": { + "name": "python", + "version": "3.10.6" + }, + "vscode": { + "interpreter": { + "hash": "916dbcbb3f70747c44a77c7bcd40155683ae19c65e1c03b4aa3499c5328201f1" + } + } + }, + "nbformat": 4, + "nbformat_minor": 0 +} diff --git a/docs/tutorial/index.rst b/docs/tutorial/index.rst index b970faad8..96275b83d 100644 --- a/docs/tutorial/index.rst +++ b/docs/tutorial/index.rst @@ -6,6 +6,7 @@ Examples :caption: Tutorials install.ipynb + analysis.ipynb .. toctree:: :maxdepth: 2