{ "cells": [ { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "# Working with trajectory ensembles\n", "\n", "**Welcome**\n", "\n", "Welcome to the MD section of the EncoderMap tutorial. All EncoderMap tutorials are provided as jupyter notebooks, that you can run locally, on binderhub, or even on google colab.\n", "\n", "\n", "Run this notebook on Google Colab:\n", "\n", "[![Open in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/AG-Peter/encodermap/blob/main/tutorials/notebooks_MD/01_Working_with_trajectory_ensembles.ipynb)\n", "\n", "Find the documentation of EncoderMap:\n", "\n", "https://ag-peter.github.io/encodermap\n", "\n", "**Goals:**\n", "\n", "In this tutorial you will learn:\n", "- [What CVs are.](#primer)\n", "- [How EncoderMaps' new SingleTraj class loads MD data.](#classes-for-working-with-md-data)\n", "- [How a SingleTraj can be associated with CVs.](#loading-cvs)\n", "- [How to construct a TrajEnsemble from multiple SingleTrajs.](#the-trajensemble-class-contains-multiple-singletrajs)\n", "- [How you can write your own Features that will put CVs into SingleTraj and TrajEnsemble.](#write-custom-features-no-1)\n", "- [How to save your SingleTrajs and TrajEnsembles along with their CVs.](#saving-trajectory-and-cvs-into-one-file)\n", "\n", "### For Google colab only:\n", "\n", "If you're on Google colab, please uncomment these lines and install EncoderMap." ] }, { "cell_type": "code", "execution_count": 1, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:07.684733Z", "iopub.status.busy": "2024-12-30T10:43:07.684628Z", "iopub.status.idle": "2024-12-30T10:43:07.687068Z", "shell.execute_reply": "2024-12-30T10:43:07.686728Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "# !wget https://gist.githubusercontent.com/kevinsawade/deda578a3c6f26640ae905a3557e4ed1/raw/b7403a37710cb881839186da96d4d117e50abf36/install_encodermap_google_colab.sh\n", "# !sudo bash install_encodermap_google_colab.sh" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "\n", "\n", "## Primer\n", "\n", "### Collective Variables\n", "\n", "Collective Variables (CVs) are often used to simplify and filter the xyz-Data of MD simulations. They are often employed to make sense of a complex protein (or more general molecular) system by breaking it down into just a few well-defined descriptors. They are similar to reaction coordinates, which are 1-dimensional variables along a reaction pathway but can be higher dimensional. When we think about a receptor-ligand system, the distance between the two species is often used as a reaction coordinate. A set of this distance CV and the relative rotation between receptor and ligand can add much more information and help understand the system. It becomes apparent that clever selection of CVs is an important task that many scientists in different fields face day to day.\n", "\n", "\n", "\n", "With the tools presented in this notebook you will be able to work in a fluent and natural way with MD trajectories and their associated CV data. In the scope of this work we define CVs as:\n", "\n", "**A collection of values that is in one of its dimensions aligned with the frames/timesteps of the underlying simulation data.**" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "### Example CVs\n", "\n", "Here's a list of widely used CVs:\n", "\n", "- Distances: This category of CVs can contain a 1-diemsnional scalar value describing the distance between two species in a receptor-ligand system. A 1-dimensional CV of the end-to-end distance of a protein can describe the proteins folding state in an approximate and generalizing manner. Distance CVs can also be higher-dimensional. The pairwise distances between $\\mathrm{C_\\alpha}$ atoms of a protein with $n$ residues can be captured as a $n \\times n$ matrix. A so-called hollow matrix, where all diagonal-elements are zero which is also symmetric. Most often a vector of length $\\binom{n}{2}$ is used to describe the pairwise distances in a protein. The distance between a protein and a membrane/interface would also fall into this category.\n", " \n", "- Angles: Angular CVs lie in a periodic space of $(-\\pi, \\pi]$ or $(0, 2\\pi]$, or $(0, 360]$. The well-known Ramachandran plot uses a protein's $\\phi$ and $\\psi$ angles to define regions of $psi$-$phi$ combinations which correlate to different secondary structure motifs. Besides the backbone angles other angles can become important in understanding a protein's conformations. Lysine is often modified via acetylation, phosphorylation, methylation, ubiquitylation and it's sidechain angles ($\\chi_1$ to $\\chi_5$) can be important descriptors in such a system. Pseudo-Dihedral angles lie also in this category. \n", "\n", "- Integer/binary values. If a protein has well-defined states (folded and unfolder) a binary value describing these states could also be a useful CV.\n", "\n", "- Values from other calculations and hyperparameters. An example for this category could be the temperature at which the simulation was carried out, when simulations were conducted at multiple temperatures. If phase space sub states were obtained by either using Markov-Chain models, or by using some sort of clustering algorithm (GROMOS), the membership to such cluster could also present CVs.\n", "\n", "- Positional values: Maybe even the full position of an atom or a group of atoms could be an important descriptor for a system.\n", "\n", "- etc." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Raw data\n", "\n", "We can view the raw xyz-data of trajectories as a high-dimensional array with a shape of (n_frames, n_atoms, 3). The last axis correxponds to the cartesian coordinates. Indexing this axis will give us the *x*, *y*, and *z* coordinates, respectively." ] }, { "cell_type": "code", "execution_count": 2, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:07.688469Z", "iopub.status.busy": "2024-12-30T10:43:07.688385Z", "iopub.status.idle": "2024-12-30T10:43:11.114282Z", "shell.execute_reply": "2024-12-30T10:43:11.113955Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/kevin/git/encoder_map_private/encodermap/__init__.py:194: GPUsAreDisabledWarning: EncoderMap disables the GPU per default because most tensorflow code runs with a higher compatibility when the GPU is disabled. If you want to enable GPUs manually, set the environment variable 'ENCODERMAP_ENABLE_GPU' to 'True' before importing EncoderMap. To do this in python you can run:\n", "\n", "import os; os.environ['ENCODERMAP_ENABLE_GPU'] = 'True'\n", "\n", "before importing encodermap.\n", " _warnings.warn(\n" ] }, { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "b8ae9599ac4a4fd9b9c4528358284346", "version_major": 2, "version_minor": 0 }, "text/plain": [] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "# todo: delete\n", "from __future__ import annotations\n", "import plotly.graph_objects as go\n", "import numpy as np\n", "from pathlib import Path\n", "\n", "import encodermap as em\n", "\n", "%load_ext autoreload\n", "%autoreload 2" ] }, { "cell_type": "code", "execution_count": 3, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:11.116326Z", "iopub.status.busy": "2024-12-30T10:43:11.116029Z", "iopub.status.idle": "2024-12-30T10:43:13.774916Z", "shell.execute_reply": "2024-12-30T10:43:13.774325Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/kevin/git/encoder_map_private/encodermap/kondata.py:477: UserWarning: EncoderMap's repository at https://sawade.io/encodermap_data/linear_dimers is unreachable.\n", " warnings.warn(f\"EncoderMap's repository at {url} is unreachable.\")\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "First frame, first atom, x-coordinate:\n", "traj.xyz[0, 0, 0]=6.1210003\n", "First 2 frames, first atom, y-coordinates:\n", "traj.xyz[:2, 0, 1]=array([6.42 , 6.3940005], dtype=float32)\n", "All frames, all atoms. Only z-coordinates:\n", "[[1.1060001 1.092 1.028 ... 5.7790003 5.7790003 5.881 ]\n", " [1.056 1.0610001 0.96400005 ... 5.76 5.689 5.8650002 ]\n", " [1.062 1.0090001 1.144 ... 5.8500004 5.9550004 5.8240004 ]\n", " ...\n", " [0.12100001 0.031 0.12400001 ... 4.783 4.846 4.7850003 ]\n", " [0.116 0.081 0.125 ... 4.617 4.6980004 4.5950003 ]\n", " [0.06900001 0.06 0.063 ... 4.5290003 4.486 4.6260004 ]]\n" ] } ], "source": [ "traj = em.load_project('linear_dimers', traj=0)\n", "\n", "print(f\"First frame, first atom, x-coordinate:\\n{traj.xyz[0, 0, 0]=}\")\n", "print(f\"First 2 frames, first atom, y-coordinates:\\n{traj.xyz[:2, 0, 1]=}\")\n", "print(f\"All frames, all atoms. Only z-coordinates:\\n{traj.xyz[..., -1]}\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "The 3-dimensions of this data can be used for plotting. However, we don't gain much from these plots." ] }, { "cell_type": "code", "execution_count": 4, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:13.776756Z", "iopub.status.busy": "2024-12-30T10:43:13.776626Z", "iopub.status.idle": "2024-12-30T10:43:13.890763Z", "shell.execute_reply": "2024-12-30T10:43:13.890323Z" } }, "outputs": [ { "data": { "text/html": [ " \n", " " ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "application/vnd.plotly.v1+json": { "config": { "plotlyServerURL": "https://plot.ly" }, "data": [ { "coloraxis": "coloraxis", "customdata": [ [ [ "0", "MET1-N", "x", "6.1210003" ], [ "0", "LEU15-O", "x", "6.4350004" ], [ "0", "GLN31-HE22", "x", "7.675" ], [ "0", "ALA46-CA", "x", "5.1790004" ], [ "0", "ILE61-CA", "x", "5.4890003" ], [ "0", "ARG74-O", "x", "7.1450005" ], [ "0", "THR90-O", "x", "8.113" ], [ "0", "GLN107-N", "x", "9.085" ], [ "0", "PHE121-HE1", "x", "8.370001" ], [ "0", "ASN136-CG", "x", "7.9480004" ] ], [ [ "0", "MET1-N", "y", "6.42" ], [ "0", "LEU15-O", "y", "6.7780004" ], [ "0", "GLN31-HE22", "y", "6.3640003" ], [ "0", "ALA46-CA", "y", "7.0330005" ], [ "0", "ILE61-CA", "y", "6.6210003" ], [ "0", "ARG74-O", "y", "7.3910003" ], [ "0", "THR90-O", "y", "8.626" ], [ "0", "GLN107-N", "y", "8.481" ], [ "0", "PHE121-HE1", "y", "7.393" ], [ "0", "ASN136-CG", "y", "6.3230004" ] ], [ [ "0", "MET1-N", "z", "1.1060001" ], [ "0", "LEU15-O", "z", "1.503" ], [ "0", "GLN31-HE22", "z", "2.572" ], [ "0", "ALA46-CA", "z", "2.7930002" ], [ "0", "ILE61-CA", "z", "1.9950001" ], [ "0", "ARG74-O", "z", "4.176" ], [ "0", "THR90-O", "z", "4.7260003" ], [ "0", "GLN107-N", "z", "4.2060003" ], [ "0", "PHE121-HE1", "z", "5.4570003" ], [ "0", "ASN136-CG", "z", "5.0230002" ] ] ], "hovertemplate": "Cartesian coordinate %{customdata[2]}
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" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "em.plot.plot_ball_and_stick(traj)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "We can get more information by using additional libraries like `NGLView` which also render secondary structure. However, we can't really understand how the protein moves from one folding state to another. Hit the \"Play\" button and have a look at the first 200 frames of the simulation. Can you spot the LEU56-SER57-ASP58-TYR59 residues transition from a turn into an $\\alpha$-helix?" ] }, { "cell_type": "code", "execution_count": 6, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:15.698331Z", "iopub.status.busy": "2024-12-30T10:43:15.698155Z", "iopub.status.idle": "2024-12-30T10:43:15.746765Z", "shell.execute_reply": "2024-12-30T10:43:15.746450Z" } }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "a5060bb96d1c40e59ffa03fbe17cff75", "version_major": 2, "version_minor": 0 }, "text/plain": [ "NGLWidget(max_frame=50)" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "import nglview as nv\n", "nv.show_mdtraj(traj.traj[::100])" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Collective variables\n", "\n", "That's when collective variables can come in handy. They break down and combine different xyz data to help us understand the grand picture of protein folding.\n", "\n", "##### Angles\n", "\n", "A Ramachandran plot is a very general description of secondary structure motifs. The test protein does indeed contain $alpha$-helices and $beta$-sheets. We can't really understand the conformation of the protein." ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:15.750256Z", "iopub.status.busy": "2024-12-30T10:43:15.750137Z", "iopub.status.idle": "2024-12-30T10:43:15.875297Z", "shell.execute_reply": "2024-12-30T10:43:15.874993Z" } }, "outputs": [ { "data": { "application/vnd.plotly.v1+json": { "config": { "plotlyServerURL": "https://plot.ly" }, "data": [ { "contours": { "coloring": "fill" }, "hovertemplate": "phi=%{x}
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", 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" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "em.plot.plot_end2end(traj)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "### Sharing MD data\n", "\n", "To play with MD data we must first obtain them. Instead of running long MD simulations you can just download the datasets from the University of Konstanz' data repository KonDATA. EncoderMap has a convenience function `get_from_kondata()`, that allows you to fetch those files:" ] }, { "cell_type": "code", "execution_count": 10, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.081650Z", "iopub.status.busy": "2024-12-30T10:43:17.081517Z", "iopub.status.idle": "2024-12-30T10:43:17.227056Z", "shell.execute_reply": "2024-12-30T10:43:17.226649Z" } }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/kevin/git/encoder_map_private/encodermap/kondata.py:477: UserWarning:\n", "\n", "EncoderMap's repository at https://sawade.io/encodermap_data/linear_dimers is unreachable.\n", "\n" ] } ], "source": [ "import encodermap as em\n", "output_dir = em.get_from_kondata(\n", " \"linear_dimers\",\n", " mk_parentdir=True,\n", " silence_overwrite_message=True,\n", ")" ] }, { "cell_type": "code", "execution_count": 11, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.228691Z", "iopub.status.busy": "2024-12-30T10:43:17.228562Z", "iopub.status.idle": "2024-12-30T10:43:17.251829Z", "shell.execute_reply": "2024-12-30T10:43:17.251273Z" } }, "outputs": [ { "data": { "text/plain": [ "'/home/kevin/git/encoder_map_private/tests/data/linear_dimers'" ] }, "execution_count": 11, "metadata": {}, "output_type": "execute_result" } ], "source": [ "output_dir" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "\n", "\n", "## Classes for working with MD data\n", "\n", "After we have obtained some files let us work with Encodermap's `SingleTraj` and `TrajEnsemble` classes. We need some more imports to also plot some data and visualize it." ] }, { "cell_type": "code", "execution_count": 12, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.253570Z", "iopub.status.busy": "2024-12-30T10:43:17.253472Z", "iopub.status.idle": "2024-12-30T10:43:17.273358Z", "shell.execute_reply": "2024-12-30T10:43:17.272948Z" } }, "outputs": [], "source": [ "# Packages for numerical data\n", "import xarray as xr\n", "import numpy as np\n", "\n", "# Packages for MD data\n", "import mdtraj as md\n", "import MDAnalysis as mda\n", "\n", "# Packages for plotting\n", "import matplotlib as mpl\n", "import matplotlib.pyplot as plt\n", "\n", "# Packages for file operations\n", "from glob import glob\n", "from pathlib import Path\n", "import os\n", "import tempfile\n", "\n", "# nice printing\n", "from rich.pretty import pprint\n", "\n", "# With nglview you can view structural data in the notebook\n", "# If not installed you should check it out.\n", "try:\n", " import nglview as nv\n", "except ImportError:\n", " print(\"Check out nglview: https://github.com/nglviewer/nglview\")" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "### The new `SingleTraj` class\n", "\n", "The `SingleTraj` class is meant as a container to hold a trajectory's xyz coordinates, its topology, and its CVs. This class builds the backbone of the `TrajEnsemble` class which will be looked at later." ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "#### Initialization\n", "\n", "In the background of the `SingleTraj` class the MDTraj package (https://github.com/mdtraj/mdtraj) works its magic, however this class offers more benefits:\n", "\n", "- The `SingleTraj` class keeps track of CVs while indexing and slicing.\n", "- The trajectories' xyz data is only loaded when it is actually needed. Most manipuilation can thus be done before creating huge objects in memory.\n", "\n", "The `SingleTraj` class can be initialized in many ways:" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "- From a trajectory file (.xtc, .dcd, .lammpstrj) and a topology file (.gro, .pdb)." ] }, { "cell_type": "code", "execution_count": 13, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.275069Z", "iopub.status.busy": "2024-12-30T10:43:17.274980Z", "iopub.status.idle": "2024-12-30T10:43:17.294642Z", "shell.execute_reply": "2024-12-30T10:43:17.294292Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. Not containing any CVs.\n" ] } ], "source": [ "output_dir = Path(output_dir)\n", "traj_from_xtc_file = em.SingleTraj(output_dir / \"01.xtc\", top=output_dir / \"01.pdb\")\n", "print(traj_from_xtc_file)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "- From an url of the pdb database." ] }, { "cell_type": "code", "execution_count": 14, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.296371Z", "iopub.status.busy": "2024-12-30T10:43:17.296232Z", "iopub.status.idle": "2024-12-30T10:43:17.315459Z", "shell.execute_reply": "2024-12-30T10:43:17.315187Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '1YUF'. Not containing any CVs.\n" ] } ], "source": [ "traj_from_url = em.SingleTraj('https://files.rcsb.org/view/1YUF.pdb')\n", "print(traj_from_url)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "- Or by just by providing a pdb code to the `from_pdb_id()` constructor of the `SingleTraj` class." ] }, { "cell_type": "code", "execution_count": 15, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.317078Z", "iopub.status.busy": "2024-12-30T10:43:17.316984Z", "iopub.status.idle": "2024-12-30T10:43:17.338014Z", "shell.execute_reply": "2024-12-30T10:43:17.337691Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '1YUG'. Not containing any CVs. Common string is '1YUG'.\n" ] } ], "source": [ "traj_from_pdb_id = em.SingleTraj.from_pdb_id('1YUG')\n", "print(traj_from_pdb_id)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "- You can also directly load the trajectory from an EncoderMap project. In this case, the trajectory already has CVs." ] }, { "cell_type": "code", "execution_count": 16, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:17.339883Z", "iopub.status.busy": "2024-12-30T10:43:17.339731Z", "iopub.status.idle": "2024-12-30T10:43:18.862037Z", "shell.execute_reply": "2024-12-30T10:43:18.861631Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is 'trajs'. CV central_angles with shape (1, 5001, 454) loaded. CV central_cartesians with shape (1, 5001, 456, 3) loaded. CV central_dihedrals with shape (1, 5001, 453) loaded. CV central_distances with shape (1, 5001, 455) loaded. CV lowd with shape (1, 5001, 2) loaded. CV side_dihedrals with shape (1, 5001, 322) loaded.\n" ] } ], "source": [ "# with the load_project() method\n", "traj = em.load_project('linear_dimers', traj=0)\n", "print(traj)" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "**`SingleTraj`s keep track of the files they have been instantiated from.**" ] }, { "cell_type": "code", "execution_count": 17, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:18.863881Z", "iopub.status.busy": "2024-12-30T10:43:18.863736Z", "iopub.status.idle": "2024-12-30T10:43:21.485406Z", "shell.execute_reply": "2024-12-30T10:43:21.484837Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "basename = 01 1YUF \n", "traj_file = /home/kevin/git/encoder_map_private/tests/data/linear_dimers/01.xtc https://files.rcsb.org/view/1YUF.pdb \n", "top_file = /home/kevin/git/encoder_map_private/tests/data/linear_dimers/01.pdb https://files.rcsb.org/view/1YUF.pdb \n", "extension = .xtc .pdb \n", "n_frames = 5001 16 \n", "n_atoms = 1521 720 \n" ] } ], "source": [ "print(\n", " f\"basename = {traj_from_xtc_file.basename:<70}{traj_from_url.basename:<70}\\n\"\n", " f\"traj_file = {traj_from_xtc_file.traj_file:<70}{traj_from_url.traj_file:<70}\\n\"\n", " f\"top_file = {traj_from_xtc_file.top_file:<70}{traj_from_url.top_file:<70}\\n\"\n", " f\"extension = {traj_from_xtc_file.extension:<70}{traj_from_url.extension:<70}\\n\"\n", " f\"n_frames = {traj_from_xtc_file.n_frames:<70}{traj_from_url.n_frames:<70}\\n\"\n", " f\"n_atoms = {traj_from_xtc_file.n_atoms:<70}{traj_from_url.n_atoms:<70}\"\n", ")" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "#### On demand loading" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "**Difference between `traj`, `trajectory` and `top`, `topology`**\n", "\n", "`traj` and `top` always give `mdtraj.Trajectory` and `mdtraj.Topology`, respectively. They are loaded *on demand* and return the corresponding `mdtraj` object.\n", "\n", "`trajectory` and `topology` can be `False` and represent the current *backend* of the `SingleTraj` object.\n", "\n", "When instantiated, `SingleTraj`d do not load the data from disk. Only when requested." ] }, { "cell_type": "code", "execution_count": 18, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:21.487647Z", "iopub.status.busy": "2024-12-30T10:43:21.487094Z", "iopub.status.idle": "2024-12-30T10:43:21.509313Z", "shell.execute_reply": "2024-12-30T10:43:21.508939Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "False\n", "\n", "False\n" ] } ], "source": [ "print(traj_from_xtc_file.topology)\n", "print(traj_from_xtc_file.top)\n", "print(traj_from_xtc_file.topology)" ] }, { "cell_type": "code", "execution_count": 19, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:21.510940Z", "iopub.status.busy": "2024-12-30T10:43:21.510816Z", "iopub.status.idle": "2024-12-30T10:43:21.736487Z", "shell.execute_reply": "2024-12-30T10:43:21.736063Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "False\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "\n", "False\n" ] } ], "source": [ "print(traj_from_xtc_file.trajectory)\n", "print(traj_from_xtc_file.traj)\n", "print(traj_from_xtc_file.trajectory)" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "**Loading can be forced**\n", "\n", "Using the `load()` method, the trajectory will be loaded. From that point forwards, the xyz data is kept in RAM and can be accessed. The `unload()` function does the reverse and frees up the RAM, but the xyz data can be loaded again. If your RAM is large enough you would not need the `unload()` function, but it is there nonetheless." ] }, { "cell_type": "code", "execution_count": 20, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:21.738515Z", "iopub.status.busy": "2024-12-30T10:43:21.738385Z", "iopub.status.idle": "2024-12-30T10:43:21.965908Z", "shell.execute_reply": "2024-12-30T10:43:21.964815Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", "False\n" ] } ], "source": [ "traj_from_xtc_file.load_traj()\n", "print(traj_from_xtc_file.topology)\n", "traj_from_xtc_file.unload()\n", "print(traj_from_xtc_file.topology)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Inside a context manager, the `SingleTraj` is always loaded and unloaded afterwards." ] }, { "cell_type": "code", "execution_count": 21, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:21.967604Z", "iopub.status.busy": "2024-12-30T10:43:21.967475Z", "iopub.status.idle": "2024-12-30T10:43:22.195801Z", "shell.execute_reply": "2024-12-30T10:43:22.195111Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "\n", "False\n" ] } ], "source": [ "with traj_from_xtc_file as t:\n", " print(t.topology)\n", "print(traj_from_xtc_file.topology)" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "#### Look at trajs with nglview\n", "\n", "If nglview is set up, you can take a look at the trajectory with this code:" ] }, { "cell_type": "code", "execution_count": 22, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:22.198920Z", "iopub.status.busy": "2024-12-30T10:43:22.198791Z", "iopub.status.idle": "2024-12-30T10:43:22.464428Z", "shell.execute_reply": "2024-12-30T10:43:22.464044Z" } }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "5f8097895e0346c4ac4c3c611c596a05", "version_major": 2, "version_minor": 0 }, "text/plain": [ "NGLWidget(max_frame=5000)" ] }, "metadata": {}, "output_type": "display_data" }, { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "e26de625cf5c41249e11720af1421250", "version_major": 2, "version_minor": 0 }, "text/plain": [ "Tab(children=(Box(children=(Box(children=(Box(children=(Label(value='step'), IntSlider(value=1, min=-100)), la…" ] }, "metadata": {}, "output_type": "display_data" } ], "source": [ "view = traj_from_xtc_file.show_traj()\n", "view" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "#### Duplication of `mdtraj`\n", "\n", "Some methods and attributes are duplicated from `mdtraj`. This allows us to call some `mdtraj` functions on the `SingleTraj` object directly." ] }, { "cell_type": "code", "execution_count": 23, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:22.475629Z", "iopub.status.busy": "2024-12-30T10:43:22.475446Z", "iopub.status.idle": "2024-12-30T10:43:23.205286Z", "shell.execute_reply": "2024-12-30T10:43:23.204948Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[ 4 13 25 34 51]\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "['C', 'E', 'E', 'E', 'E']\n" ] } ], "source": [ "selection = traj_from_xtc_file.select('name CA')\n", "print(selection[:5])\n", "dssp = md.compute_dssp(traj_from_xtc_file)\n", "print(dssp[0, :5].tolist())" ] }, { "cell_type": "code", "execution_count": 24, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:23.206938Z", "iopub.status.busy": "2024-12-30T10:43:23.206804Z", "iopub.status.idle": "2024-12-30T10:43:23.244651Z", "shell.execute_reply": "2024-12-30T10:43:23.244237Z" } }, "outputs": [ { "data": { "text/plain": [ "array([7.60928699, 7.31795958, 3.59687811])" ] }, "execution_count": 24, "metadata": {}, "output_type": "execute_result" } ], "source": [ "md.compute_center_of_mass(traj_from_xtc_file)[0]" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "#### Indexing\n", "\n", "By indexing a `SingleTraj`, you get another instance of `SingleTraj` containing only one frame." ] }, { "cell_type": "code", "execution_count": 25, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:23.246351Z", "iopub.status.busy": "2024-12-30T10:43:23.246204Z", "iopub.status.idle": "2024-12-30T10:43:23.270450Z", "shell.execute_reply": "2024-12-30T10:43:23.270093Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Data currently in memory. Basename is '01'. At indices (0,). Not containing any CVs.\n" ] } ], "source": [ "frame = traj_from_xtc_file[0]\n", "print(frame)" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "The indexing of `SingleTraj`s is postponed, meaning, that for certain indexing types (integers, sequences of integers, slices without the step argument) the trajectory data is not loaded from disk. Only, when loaded, are the indexes applied one after the other.\n", "\n", "This cell is fast. No file operations are carried out here." ] }, { "cell_type": "code", "execution_count": 26, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:23.272468Z", "iopub.status.busy": "2024-12-30T10:43:23.272309Z", "iopub.status.idle": "2024-12-30T10:43:23.341035Z", "shell.execute_reply": "2024-12-30T10:43:23.340563Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices (slice(None, 10, None), [0, 1]). Not containing any CVs.\n", "False\n", "2\n" ] } ], "source": [ "traj_from_xtc_file.unload()\n", "frame = traj_from_xtc_file[:10][[0, 1]]\n", "print(frame)\n", "print(frame.trajectory)\n", "print(frame.n_frames)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "This cell is a bit slower. Here, the trajectory is loaded from file." ] }, { "cell_type": "code", "execution_count": 27, "metadata": { "execution": { "iopub.execute_input": "2024-12-30T10:43:23.343309Z", "iopub.status.busy": "2024-12-30T10:43:23.343185Z", "iopub.status.idle": "2024-12-30T10:43:23.573947Z", "shell.execute_reply": "2024-12-30T10:43:23.573395Z" } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Data currently in memory. Basename is '01'. At indices (slice(None, 10, None), [0, 1]). Not containing any CVs.\n" ] } ], "source": [ "frame.load_traj()\n", "print(frame)" ] }, { "cell_type": "markdown", "metadata": { "pycharm": { "name": "#%% md\n" } }, "source": [ "If the index is larger than the number of frames, the `SingleTraj` class will throw an exception." ] }, { "cell_type": "code", "execution_count": 28, "metadata": { "editable": true, "emap": "allow_error", "execution": { "iopub.execute_input": "2024-12-30T10:43:23.575834Z", "iopub.status.busy": "2024-12-30T10:43:23.575710Z", "iopub.status.idle": "2024-12-30T10:43:23.866206Z", "shell.execute_reply": "2024-12-30T10:43:23.865755Z" }, "slideshow": { "slide_type": "" }, "tags": [ "raises-exception" ] }, "outputs": [ { "ename": "IndexError", "evalue": "Index 10000 out of range for traj with 5001 frames.", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mIndexError\u001b[0m Traceback (most recent call last)", "Cell \u001b[0;32mIn[28], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m traj_from_xtc_file\u001b[38;5;241m.\u001b[39munload()\n\u001b[0;32m----> 2\u001b[0m frame \u001b[38;5;241m=\u001b[39m \u001b[43mtraj_from_xtc_file\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m10_000\u001b[39;49m\u001b[43m]\u001b[49m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;28mprint\u001b[39m(frame)\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_single.py:1986\u001b[0m, in \u001b[0;36mSingleTraj.__getitem__\u001b[0;34m(self, key)\u001b[0m\n\u001b[1;32m 1984\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, (\u001b[38;5;28mint\u001b[39m, np\u001b[38;5;241m.\u001b[39minteger)):\n\u001b[1;32m 1985\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m key \u001b[38;5;241m>\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mn_frames:\n\u001b[0;32m-> 1986\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mIndexError\u001b[39;00m(\n\u001b[1;32m 1987\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mIndex \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mkey\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m out of range for traj with \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1988\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mn_frames\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m frames.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 1989\u001b[0m )\n\u001b[1;32m 1990\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, (\u001b[38;5;28mlist\u001b[39m, np\u001b[38;5;241m.\u001b[39mndarray)):\n\u001b[1;32m 1991\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28many\u001b[39m([k \u001b[38;5;241m>\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mn_frames \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m key]):\n", "\u001b[0;31mIndexError\u001b[0m: Index 10000 out of range for traj with 5001 frames." ] } ], "source": [ "traj_from_xtc_file.unload()\n", "frame = traj_from_xtc_file[10_000]\n", "print(frame)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "#### Indexing with `.fsel` (frame select)\n", "\n", "`SingleTraj`s keep the number of their frames organized. If a `SingleTraj` is loaded from disk the frames are represented by a list of integers:" ] }, { "cell_type": "code", "execution_count": 29, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:23.867863Z", "iopub.status.busy": "2024-12-30T10:43:23.867740Z", "iopub.status.idle": "2024-12-30T10:43:23.890970Z", "shell.execute_reply": "2024-12-30T10:43:23.890652Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([ 0, 1, 2, ..., 4998, 4999, 5000])" ] }, "execution_count": 29, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file.id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "ndexing these frames with a `[::2]` slice will give the frames `[0, 2, 4, ..., n]`." ] }, { "cell_type": "code", "execution_count": 30, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:23.892526Z", "iopub.status.busy": "2024-12-30T10:43:23.892403Z", "iopub.status.idle": "2024-12-30T10:43:23.939918Z", "shell.execute_reply": "2024-12-30T10:43:23.939571Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([ 0, 2, 4, ..., 4996, 4998, 5000])" ] }, "execution_count": 30, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file[::2].id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "This begs the question **what happens if we index these frames again? Which frame numbers will be chosen**\n", "\n", "The answer is: There are two methods.\n", "\n", "1) The normal indexing `[[0, 1, 2]]` does not care for the original frame indices. It will select whichever frame is at positions 0, 1, and 2, regardless of what their original id was." ] }, { "cell_type": "code", "execution_count": 31, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:23.941609Z", "iopub.status.busy": "2024-12-30T10:43:23.941482Z", "iopub.status.idle": "2024-12-30T10:43:24.133771Z", "shell.execute_reply": "2024-12-30T10:43:24.133503Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([0, 2, 4, 6])" ] }, "execution_count": 31, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file[::2][[0, 1, 2, 3]].id" ] }, { "cell_type": "code", "execution_count": 32, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.135359Z", "iopub.status.busy": "2024-12-30T10:43:24.135250Z", "iopub.status.idle": "2024-12-30T10:43:24.207280Z", "shell.execute_reply": "2024-12-30T10:43:24.206951Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([ 0, 5, 10, 25, 30])" ] }, "execution_count": 32, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file[::5][[0, 1, 2, 5, 6]].id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "2) The other method uses the `fsel[]` selector. It expects the original frame indices." ] }, { "cell_type": "code", "execution_count": 33, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.208901Z", "iopub.status.busy": "2024-12-30T10:43:24.208794Z", "iopub.status.idle": "2024-12-30T10:43:24.279643Z", "shell.execute_reply": "2024-12-30T10:43:24.279347Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([0, 2, 4, 6])" ] }, "execution_count": 33, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file[::2].fsel[[0, 2, 4, 6]].id" ] }, { "cell_type": "code", "execution_count": 34, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.281357Z", "iopub.status.busy": "2024-12-30T10:43:24.281247Z", "iopub.status.idle": "2024-12-30T10:43:24.352609Z", "shell.execute_reply": "2024-12-30T10:43:24.352321Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([ 0, 5, 10, 25, 30])" ] }, "execution_count": 34, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj_from_xtc_file[::5].fsel[[0, 5, 10, 25, 30]].id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "This also means, that the fsel selector can fail for frames that are not present in a `SingleTraj`." ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "This means, that some frames are not accessible, when we do some weird slicing:" ] }, { "cell_type": "code", "execution_count": 35, "metadata": { "editable": true, "emap": "allow_error", "execution": { "iopub.execute_input": "2024-12-30T10:43:24.354364Z", "iopub.status.busy": "2024-12-30T10:43:24.354252Z", "iopub.status.idle": "2024-12-30T10:43:24.538522Z", "shell.execute_reply": "2024-12-30T10:43:24.538204Z" }, "slideshow": { "slide_type": "" }, "tags": [ "raises-exception" ] }, "outputs": [ { "ename": "ValueError", "evalue": "No frames with frame index 3 in trajectory encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices (slice(None, None, 5),). Not containing any CVs. with frames: [ 0 5 10 ... 4990 4995 5000]", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", "Cell \u001b[0;32mIn[35], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mtraj_from_xtc_file\u001b[49m\u001b[43m[\u001b[49m\u001b[43m:\u001b[49m\u001b[43m:\u001b[49m\u001b[38;5;241;43m5\u001b[39;49m\u001b[43m]\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfsel\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m3\u001b[39;49m\u001b[43m]\u001b[49m\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_single.py:199\u001b[0m, in \u001b[0;36mSingleTrajFsel.__getitem__\u001b[0;34m(self, item)\u001b[0m\n\u001b[1;32m 194\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 195\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mThe `fsel[]` method of `SingleTraj` takes \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mCanBeIndex\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m types, \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 196\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mbut \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mtype\u001b[39m(item)\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m was provided.\u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 197\u001b[0m )\n\u001b[1;32m 198\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28mlen\u001b[39m(idx) \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m0\u001b[39m:\n\u001b[0;32m--> 199\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 200\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mNo frames with frame index \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mitem\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m in trajectory \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mother\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 201\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mwith frames: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mother\u001b[38;5;241m.\u001b[39m_frames\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 202\u001b[0m )\n\u001b[1;32m 203\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mother[idx]\n", "\u001b[0;31mValueError\u001b[0m: No frames with frame index 3 in trajectory encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices (slice(None, None, 5),). Not containing any CVs. with frames: [ 0 5 10 ... 4990 4995 5000]" ] } ], "source": [ "traj_from_xtc_file[::5].fsel[3]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Advanced slicing\n", "\n", "You can also give a numpy array, a list or even a slice into the indexing.\n", "\n", "Indexing with without a stop (`[::5]`) will put the trajectory into memory." ] }, { "cell_type": "code", "execution_count": 36, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.540426Z", "iopub.status.busy": "2024-12-30T10:43:24.540284Z", "iopub.status.idle": "2024-12-30T10:43:24.586728Z", "shell.execute_reply": "2024-12-30T10:43:24.586434Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "5001\n", "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices (slice(None, None, 2),). Not containing any CVs.\n", "2501\n" ] } ], "source": [ "traj_from_xtc_file.unload()\n", "subsample = traj_from_xtc_file[::2]\n", "print(traj_from_xtc_file.n_frames)\n", "print(subsample)\n", "print(subsample.n_frames)" ] }, { "cell_type": "code", "execution_count": 37, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.588751Z", "iopub.status.busy": "2024-12-30T10:43:24.588620Z", "iopub.status.idle": "2024-12-30T10:43:24.637514Z", "shell.execute_reply": "2024-12-30T10:43:24.637192Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices ([0, 1, 5, 6],). Not containing any CVs.\n", "4\n" ] } ], "source": [ "traj_from_xtc_file.unload()\n", "subsample = traj_from_xtc_file[[0, 1, 5, 6]]\n", "print(subsample)\n", "print(subsample.n_frames)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "**Note:**\n", "Andvanced slicing can result in trajectories with 0 frames in them, or possibly reverse the time axis. Use this feature only if you are sure about what you are doing." ] }, { "cell_type": "code", "execution_count": 38, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.639520Z", "iopub.status.busy": "2024-12-30T10:43:24.639372Z", "iopub.status.idle": "2024-12-30T10:43:24.684832Z", "shell.execute_reply": "2024-12-30T10:43:24.684523Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. At indices (slice(5, 46, 3),). Not containing any CVs.\n", "14\n" ] } ], "source": [ "traj_from_xtc_file.unload()\n", "subsample = traj_from_xtc_file[5:46:3]\n", "print(subsample)\n", "print(subsample.n_frames)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Advanced slicing with HDF5\n", "\n", "The HDF5 file format (ending wiht the .h5 extension) allows us to directly extract frames and accelerate loading.\n", "We can save a .h5 formatted file from an `SingleTraj` class by calling:" ] }, { "cell_type": "code", "execution_count": 39, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:24.686405Z", "iopub.status.busy": "2024-12-30T10:43:24.686292Z", "iopub.status.idle": "2024-12-30T10:43:26.215357Z", "shell.execute_reply": "2024-12-30T10:43:26.214473Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "with tempfile.TemporaryDirectory() as d:\n", " d = Path(d)\n", " traj_from_xtc_file.save(d / 'my_traj.h5', overwrite=True)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "Loading of .h5 files is similar to all files:" ] }, { "cell_type": "code", "execution_count": 40, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:26.217214Z", "iopub.status.busy": "2024-12-30T10:43:26.217071Z", "iopub.status.idle": "2024-12-30T10:43:27.762116Z", "shell.execute_reply": "2024-12-30T10:43:27.761776Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is 'my_traj'. At indices (0,). Not containing any CVs.\n" ] } ], "source": [ "with tempfile.TemporaryDirectory() as d:\n", " d = Path(d)\n", " traj_from_xtc_file.save(d / 'my_traj.h5', overwrite=True)\n", " traj_h5 = em.SingleTraj(d / 'my_traj.h5')\n", "\n", " print(traj_h5[0])" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Iteration\n", "\n", "The `SingleTraj` class can be used as an iterator in two ways:\n", "\n", "- Iterate over the frames with `for frame in traj`.\n", "- Iterate over frame_number and frame with `for frame_no, frame in traj.iterframes()`." ] }, { "cell_type": "code", "execution_count": 41, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:27.763828Z", "iopub.status.busy": "2024-12-30T10:43:27.763687Z", "iopub.status.idle": "2024-12-30T10:43:35.998975Z", "shell.execute_reply": "2024-12-30T10:43:35.998535Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "(None, slice(None, None, 2), slice(None, 5, None), 0)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "(None, slice(None, None, 2), slice(None, 5, None), 1)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "(None, slice(None, None, 2), slice(None, 5, None), 2)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "(None, slice(None, None, 2), slice(None, 5, None), 3)\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "(None, slice(None, None, 2), slice(None, 5, None), 4)\n" ] } ], "source": [ "for frame in traj[::2][:5]:\n", " print(frame.index)" ] }, { "cell_type": "code", "execution_count": 42, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:36.001165Z", "iopub.status.busy": "2024-12-30T10:43:36.001065Z", "iopub.status.idle": "2024-12-30T10:43:43.459460Z", "shell.execute_reply": "2024-12-30T10:43:43.458915Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "0\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "2\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "4\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "6\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "8\n" ] } ], "source": [ "for frame_num, frame in traj[::2][:5].iterframes():\n", " print(frame_num)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "\n", "\n", "### The `TrajEnsemble` class contains multiple `SingleTraj`s\n", "\n", "> The trajectory ensemble is everything you’ve always wanted, and more. Really, it is. Trajectory ensembles unlock fundamental ideas in statistical mechanics, including connections between equilibrium and non-equilibrium phenomena.\n", "- Daniel M. Zuckerman (https://statisticalbiophysicsblog.org/?p=92#more-92)\n", "\n", "EncoderMap tries to implement the idea of a trajectory ensemble with the `TrajectoryEnsemble` class. A container for multiple `SingleTraj`s.\n", "\n", "#### Initialization\n", "\n", "A trajectory ensemble can be created by providing it multiple trajectory files:" ] }, { "cell_type": "code", "execution_count": 43, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.460989Z", "iopub.status.busy": "2024-12-30T10:43:43.460883Z", "iopub.status.idle": "2024-12-30T10:43:43.752497Z", "shell.execute_reply": "2024-12-30T10:43:43.751905Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ "/home/kevin/git/encoder_map_private/encodermap/kondata.py:477: UserWarning:\n", "\n", "EncoderMap's repository at https://sawade.io/encodermap_data/pASP_pGLU is unreachable.\n", "\n" ] } ], "source": [ "output_dir = Path(em.get_from_kondata(\"pASP_pGLU\", mk_parentdir=True, silence_overwrite_message=True))\n", "\n", "trajs_from_files = em.load(\n", " [\n", " output_dir / \"asp7.xtc\",\n", " output_dir / \"glu7.xtc\",\n", " ],\n", " [\n", " output_dir / \"asp7.pdb\",\n", " output_dir / \"glu7.pdb\",\n", " ],\n", " common_str=[\"asp7\", \"glu7\"]\n", ")" ] }, { "cell_type": "code", "execution_count": 44, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.754287Z", "iopub.status.busy": "2024-12-30T10:43:43.754051Z", "iopub.status.idle": "2024-12-30T10:43:43.777725Z", "shell.execute_reply": "2024-12-30T10:43:43.777255Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 44, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs_from_files" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "The `common_str` argument provides a means to group similar trajectories. It searches for matching substrings in the filename of the provided trajectories and topologies. In the `trajs_from_files`, there are only one `TrajEnsemble` with a single trajectory per `common_str`." ] }, { "cell_type": "code", "execution_count": 45, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.779215Z", "iopub.status.busy": "2024-12-30T10:43:43.779103Z", "iopub.status.idle": "2024-12-30T10:43:43.800471Z", "shell.execute_reply": "2024-12-30T10:43:43.799969Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "The common_str 'asp7' contains a subset of 1 trajectories.\n", "The common_str 'glu7' contains a subset of 1 trajectories.\n" ] } ], "source": [ "for common_str, trajs_subset in trajs_from_files.trajs_by_common_str.items():\n", " print(f\"The common_str '{common_str}' contains a subset of {trajs_subset.n_trajs} trajectories.\")" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### `TrajEnsemble`s are not limited to a single topology\n", "\n", "Something that EncoderMap does different than packages like `MDTraj` or `MDAnalysis` is that trajectories can be grouped together even when their topologies are different." ] }, { "cell_type": "code", "execution_count": 46, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.802274Z", "iopub.status.busy": "2024-12-30T10:43:43.802128Z", "iopub.status.idle": "2024-12-30T10:43:43.825175Z", "shell.execute_reply": "2024-12-30T10:43:43.824805Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "The topology has 1 in the ensemble.\n", "The topology has 1 in the ensemble.\n" ] } ], "source": [ "for top, trajs_subset in trajs_from_files.trajs_by_top.items():\n", " print(f\"The topology {top} has {trajs_subset.n_trajs} in the ensemble.\")" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "The `trajs_from_files` instance has trajectories with 2 different topologies in it. This feature is meant to represent the expression of mutations in biological systems.\n", "\n", "https://evolution.berkeley.edu/dna-and-mutations/types-of-mutations/" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Indexing `TrajEnsemble`s\n", "\n", "Indexing `TrajEnsemble`s can yield different output types. Indexing with a sinlge `int` will yield the corresponding trajectory." ] }, { "cell_type": "code", "execution_count": 47, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.826648Z", "iopub.status.busy": "2024-12-30T10:43:43.826533Z", "iopub.status.idle": "2024-12-30T10:43:43.846170Z", "shell.execute_reply": "2024-12-30T10:43:43.845834Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 47, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs_from_files[1]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "Python lists, NumPy arrays and slices can also be used for indexing. They all return `TrajEnsemble` object and raise Errors, when they are indexing trajectories that do not exist in the ensemble." ] }, { "cell_type": "code", "execution_count": 48, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.847746Z", "iopub.status.busy": "2024-12-30T10:43:43.847631Z", "iopub.status.idle": "2024-12-30T10:43:43.867534Z", "shell.execute_reply": "2024-12-30T10:43:43.867282Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 48, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs_from_files[[0, 1]]" ] }, { "cell_type": "code", "execution_count": 49, "metadata": { "editable": true, "emap": "allow_error", "execution": { "iopub.execute_input": "2024-12-30T10:43:43.869496Z", "iopub.status.busy": "2024-12-30T10:43:43.869375Z", "iopub.status.idle": "2024-12-30T10:43:43.979221Z", "shell.execute_reply": "2024-12-30T10:43:43.978784Z" }, "slideshow": { "slide_type": "" }, "tags": [ "raises-exception" ] }, "outputs": [ { "ename": "IndexError", "evalue": "list index out of range", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mIndexError\u001b[0m Traceback (most recent call last)", "Cell \u001b[0;32mIn[49], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mtrajs_from_files\u001b[49m\u001b[43m[\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m1\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m2\u001b[39;49m\u001b[43m]\u001b[49m\u001b[43m]\u001b[49m\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_all.py:3051\u001b[0m, in \u001b[0;36mTrajEnsemble.__getitem__\u001b[0;34m(self, key)\u001b[0m\n\u001b[1;32m 3049\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtrajs[key]\n\u001b[1;32m 3050\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, \u001b[38;5;28mlist\u001b[39m) \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key[\u001b[38;5;241m0\u001b[39m], \u001b[38;5;28mlist\u001b[39m):\n\u001b[0;32m-> 3051\u001b[0m new_class \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43m_return_trajs_by_index\u001b[49m\u001b[43m(\u001b[49m\u001b[43mkey\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 3052\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m new_class\n\u001b[1;32m 3053\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, np\u001b[38;5;241m.\u001b[39mndarray):\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_all.py:2566\u001b[0m, in \u001b[0;36mTrajEnsemble._return_trajs_by_index\u001b[0;34m(self, index)\u001b[0m\n\u001b[1;32m 2564\u001b[0m trajs_subset \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtrajs[ind]\u001b[38;5;241m.\u001b[39m_gen_ensemble()\n\u001b[1;32m 2565\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[0;32m-> 2566\u001b[0m new_traj \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtrajs\u001b[49m\u001b[43m[\u001b[49m\u001b[43mind\u001b[49m\u001b[43m]\u001b[49m\u001b[38;5;241m.\u001b[39m_gen_ensemble()\n\u001b[1;32m 2567\u001b[0m trajs_subset \u001b[38;5;241m+\u001b[39m\u001b[38;5;241m=\u001b[39m new_traj\n\u001b[1;32m 2568\u001b[0m trajs_subset\u001b[38;5;241m.\u001b[39mcommon_str \u001b[38;5;241m=\u001b[39m new_common_str\n", "\u001b[0;31mIndexError\u001b[0m: list index out of range" ] } ], "source": [ "trajs_from_files[[0, 1, 2]]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "Slices can contain start, stop, step or any combination, thereof:" ] }, { "cell_type": "code", "execution_count": 50, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:43.980875Z", "iopub.status.busy": "2024-12-30T10:43:43.980749Z", "iopub.status.idle": "2024-12-30T10:43:44.003000Z", "shell.execute_reply": "2024-12-30T10:43:44.002658Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 50, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs_from_files[0:1]" ] }, { "cell_type": "code", "execution_count": 51, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.004657Z", "iopub.status.busy": "2024-12-30T10:43:44.004534Z", "iopub.status.idle": "2024-12-30T10:43:44.025999Z", "shell.execute_reply": "2024-12-30T10:43:44.025732Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 51, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs_from_files[::3]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "They will also raise Errors, if trajectories are not accessible." ] }, { "cell_type": "code", "execution_count": 52, "metadata": { "editable": true, "emap": "allow_error", "execution": { "iopub.execute_input": "2024-12-30T10:43:44.027570Z", "iopub.status.busy": "2024-12-30T10:43:44.027436Z", "iopub.status.idle": "2024-12-30T10:43:44.084833Z", "shell.execute_reply": "2024-12-30T10:43:44.084554Z" }, "slideshow": { "slide_type": "" }, "tags": [ "raises-exception" ] }, "outputs": [ { "ename": "IndexError", "evalue": "list index out of range", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mIndexError\u001b[0m Traceback (most recent call last)", "Cell \u001b[0;32mIn[52], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mtrajs_from_files\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m5\u001b[39;49m\u001b[43m:\u001b[49m\u001b[43m]\u001b[49m\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_all.py:3069\u001b[0m, in \u001b[0;36mTrajEnsemble.__getitem__\u001b[0;34m(self, key)\u001b[0m\n\u001b[1;32m 3067\u001b[0m start, stop, step \u001b[38;5;241m=\u001b[39m key\u001b[38;5;241m.\u001b[39mindices(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mn_trajs)\n\u001b[1;32m 3068\u001b[0m list_ \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mlist\u001b[39m(\u001b[38;5;28mrange\u001b[39m(start, stop, step))\n\u001b[0;32m-> 3069\u001b[0m new_class \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mself\u001b[39;49m\u001b[43m[\u001b[49m\u001b[43mlist_\u001b[49m\u001b[43m]\u001b[49m\n\u001b[1;32m 3070\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m new_class\n\u001b[1;32m 3071\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, \u001b[38;5;28mlist\u001b[39m) \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;28mall\u001b[39m(\u001b[38;5;28misinstance\u001b[39m(k, \u001b[38;5;28mlist\u001b[39m) \u001b[38;5;28;01mfor\u001b[39;00m k \u001b[38;5;129;01min\u001b[39;00m key):\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_all.py:3050\u001b[0m, in \u001b[0;36mTrajEnsemble.__getitem__\u001b[0;34m(self, key)\u001b[0m\n\u001b[1;32m 3048\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, (\u001b[38;5;28mint\u001b[39m, np\u001b[38;5;241m.\u001b[39mint32, np\u001b[38;5;241m.\u001b[39mint64)):\n\u001b[1;32m 3049\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mtrajs[key]\n\u001b[0;32m-> 3050\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(key, \u001b[38;5;28mlist\u001b[39m) \u001b[38;5;129;01mand\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(\u001b[43mkey\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m, \u001b[38;5;28mlist\u001b[39m):\n\u001b[1;32m 3051\u001b[0m new_class \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39m_return_trajs_by_index(key)\n\u001b[1;32m 3052\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m new_class\n", "\u001b[0;31mIndexError\u001b[0m: list index out of range" ] } ], "source": [ "trajs_from_files[5:]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Indexing with the `tsel[]` selector\n", "\n", "Similar to trajectories, which can contain frames with various frame-numbers, `TrajEnsemble` can contain trajectories with various trajectory-numbers. The regular indexing `[]` does not use the trajectory number." ] }, { "cell_type": "code", "execution_count": 53, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.086610Z", "iopub.status.busy": "2024-12-30T10:43:44.086481Z", "iopub.status.idle": "2024-12-30T10:43:44.110595Z", "shell.execute_reply": "2024-12-30T10:43:44.109863Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "10" ] }, "execution_count": 53, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs = trajs_from_files.copy()\n", "trajs[0].traj_num = 10\n", "trajs[1].traj_num = 20\n", "trajs[0].traj_num" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "But the `tsel[]` selector uses the trajectory-number:" ] }, { "cell_type": "code", "execution_count": 54, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.112464Z", "iopub.status.busy": "2024-12-30T10:43:44.112194Z", "iopub.status.idle": "2024-12-30T10:43:44.133021Z", "shell.execute_reply": "2024-12-30T10:43:44.132333Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "20" ] }, "execution_count": 54, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs.tsel[20].traj_num" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "And raises Errors, if a trajectory with that index is not present." ] }, { "cell_type": "code", "execution_count": 55, "metadata": { "editable": true, "emap": "allow_error", "execution": { "iopub.execute_input": "2024-12-30T10:43:44.134485Z", "iopub.status.busy": "2024-12-30T10:43:44.134393Z", "iopub.status.idle": "2024-12-30T10:43:44.166050Z", "shell.execute_reply": "2024-12-30T10:43:44.165775Z" }, "slideshow": { "slide_type": "" }, "tags": [ "raises-exception" ] }, "outputs": [ { "ename": "ValueError", "evalue": "No trajectories with traj_num 0 in TrajEnsemble encodermap.TrajEnsemble object. Current backend is no_load. Containing 2 trajectories. Common str is ['asp7', 'glu7']. Not containing any CVs. with trajectories: [10 20]", "output_type": "error", "traceback": [ "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31mValueError\u001b[0m Traceback (most recent call last)", "Cell \u001b[0;32mIn[55], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[43mtrajs\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mtsel\u001b[49m\u001b[43m[\u001b[49m\u001b[38;5;241;43m0\u001b[39;49m\u001b[43m]\u001b[49m\n", "File \u001b[0;32m~/git/encoder_map_private/encodermap/trajinfo/info_all.py:765\u001b[0m, in \u001b[0;36mTrajEnsembleTsel.__getitem__\u001b[0;34m(self, item)\u001b[0m\n\u001b[1;32m 763\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(item, (\u001b[38;5;28mint\u001b[39m, np\u001b[38;5;241m.\u001b[39mint64)):\n\u001b[1;32m 764\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m item \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m items:\n\u001b[0;32m--> 765\u001b[0m \u001b[38;5;28;01mraise\u001b[39;00m \u001b[38;5;167;01mValueError\u001b[39;00m(\n\u001b[1;32m 766\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mNo trajectories with traj_num \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mitem\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m in TrajEnsemble \u001b[39m\u001b[38;5;132;01m{\u001b[39;00m\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mother\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m \u001b[39m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 767\u001b[0m \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mwith trajectories: \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mitems\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m\"\u001b[39m\n\u001b[1;32m 768\u001b[0m )\n\u001b[1;32m 769\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mother\u001b[38;5;241m.\u001b[39mtrajs_by_traj_num[item]\n\u001b[1;32m 770\u001b[0m \u001b[38;5;28;01melif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(item, (\u001b[38;5;28mlist\u001b[39m, np\u001b[38;5;241m.\u001b[39mndarray)):\n", "\u001b[0;31mValueError\u001b[0m: No trajectories with traj_num 0 in TrajEnsemble encodermap.TrajEnsemble object. Current backend is no_load. Containing 2 trajectories. Common str is ['asp7', 'glu7']. Not containing any CVs. with trajectories: [10 20]" ] } ], "source": [ "trajs.tsel[0]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### Indexing with 2D NumPy arrays\n", "\n", "2-dimensional numpy arrays can be used for indexing `TrajEnsembles`, by providing trajectory-numbers and frame-numbers arranged in the rows of the array. This type of selection does not respect the actual trajectory-numbers. That's what - you guessed it - `tsel[]` is for." ] }, { "cell_type": "code", "execution_count": 56, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.167762Z", "iopub.status.busy": "2024-12-30T10:43:44.167670Z", "iopub.status.idle": "2024-12-30T10:43:44.195205Z", "shell.execute_reply": "2024-12-30T10:43:44.194667Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([[10, 0],\n", " [10, 1],\n", " [10, 2],\n", " [10, 3],\n", " [20, 0],\n", " [20, 2],\n", " [20, 4]])" ] }, "execution_count": 56, "metadata": {}, "output_type": "execute_result" } ], "source": [ "index = np.array([\n", " [0, 0],\n", " [0, 1],\n", " [0, 2],\n", " [0, 3],\n", " [1, 0],\n", " [1, 2],\n", " [1, 4],\n", "])\n", "trajs[index].id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "The `tsel[]` selector does the same, but with trajectory-numbers and frame-numbers." ] }, { "cell_type": "code", "execution_count": 57, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.196682Z", "iopub.status.busy": "2024-12-30T10:43:44.196549Z", "iopub.status.idle": "2024-12-30T10:43:44.225478Z", "shell.execute_reply": "2024-12-30T10:43:44.224978Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "array([[10, 0],\n", " [10, 10],\n", " [10, 20],\n", " [10, 30],\n", " [20, 0],\n", " [20, 2],\n", " [20, 4]])" ] }, "execution_count": 57, "metadata": {}, "output_type": "execute_result" } ], "source": [ "index = np.array([\n", " [10, 0],\n", " [10, 10],\n", " [10, 20],\n", " [10, 30],\n", " [20, 0],\n", " [20, 2],\n", " [20, 4],\n", "])\n", "trajs.tsel[index].id" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### `TrajEnsemble`s can be created by adding two `SinlgeTraj`s\n", "\n", "Think about the `TrajectoryEnsemble` as a high-dimensional object, that contains an extra axis. The *trajectory axis* (The `SingleTraj` object only has an *atom* and a *time* axis)." ] }, { "cell_type": "code", "execution_count": 58, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.226922Z", "iopub.status.busy": "2024-12-30T10:43:44.226771Z", "iopub.status.idle": "2024-12-30T10:43:44.247648Z", "shell.execute_reply": "2024-12-30T10:43:44.247159Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 58, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs[0] + trajs[1]" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "#### `TrajEnsemble`s can also be loaded from EncoderMap's projects\n", "\n", "As we have previously seen, there are some out-of-the box `TrajectoryEnsembles` that come with EncoderMap. You can get a list of all available projects via:" ] }, { "cell_type": "code", "execution_count": 59, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.248926Z", "iopub.status.busy": "2024-12-30T10:43:44.248825Z", "iopub.status.idle": "2024-12-30T10:43:44.269279Z", "shell.execute_reply": "2024-12-30T10:43:44.268809Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "typing.Union[typing.Literal['linear_dimers'], typing.Literal['pASP_pGLU'], typing.Literal['Ub_K11_mutants'], typing.Literal['cube'], typing.Literal['1am7'], typing.Literal['H1Ub']]" ] }, "execution_count": 59, "metadata": {}, "output_type": "execute_result" } ], "source": [ "em.ALL_PROJECT_NAMES" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "Projects are automatically loaded from either:\n", "* The University of Konstanz' data repository [KonDATA](https://kondata.uni-konstanz.de/)\n", "* A web-based repository with sample data accessible under: https://134.34.112.158/encodermap_data" ] }, { "cell_type": "code", "execution_count": 60, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:44.270708Z", "iopub.status.busy": "2024-12-30T10:43:44.270585Z", "iopub.status.idle": "2024-12-30T10:43:47.880836Z", "shell.execute_reply": "2024-12-30T10:43:47.880392Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "" ] }, "execution_count": 60, "metadata": {}, "output_type": "execute_result" } ], "source": [ "trajs = em.load_project(\"pASP_pGLU\")\n", "trajs" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "\n", "\n", "## Loading CVs\n", "\n", "After learning about the basics of the `SingleTraj` and `TrajEnsemble` class we will come back to collective variables. EncoderMap offers a way of \"adding\" CV data to your trajectories and treat them as a single instance. A trajectory with CV data. The easiest way to load CV data is to provide an already existing NumPy array. However, you will be asked to also provide the attribute name (`attr_name`) of the array. With this you could load multiple CV datasets, that differ in ther attribute names. Here's an example:" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "### From numpy" ] }, { "cell_type": "code", "execution_count": 61, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:47.882734Z", "iopub.status.busy": "2024-12-30T10:43:47.882609Z", "iopub.status.idle": "2024-12-30T10:43:47.918435Z", "shell.execute_reply": "2024-12-30T10:43:47.917912Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "# rename the traj to make the following code more readable\n", "traj = traj_from_xtc_file\n", "traj.del_CVs()\n", "\n", "# random phi/psi angles in a [0, 2pi] interval\n", "random_raman_angles = np.random.random((traj.n_frames, 2 * traj.n_residues)) * 2 * np.pi\n", "\n", "# define labels:\n", "phi_angles = [f'phi {i}' for i in range(traj.n_residues)]\n", "psi_angles = [f'psi {i}' for i in range(traj.n_residues)]\n", "raman_labels = [None]*(len(phi_angles)+len(psi_angles))\n", "raman_labels[::2] = phi_angles\n", "raman_labels[1::2] = psi_angles\n", "\n", "# load the CV\n", "traj.load_CV(random_raman_angles, 'raman', labels=raman_labels)\n", "\n", "# define some integer values (can be cluster memberships)\n", "random_integers_per_frame = np.random.randint(0, 3, size=traj.n_frames)\n", "traj.load_CV(random_integers_per_frame, 'cluster_membership')" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "These values can be accessed via directly calling their attribute names (so make sure to use valid identifiers)." ] }, { "cell_type": "code", "execution_count": 62, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:47.920332Z", "iopub.status.busy": "2024-12-30T10:43:47.920223Z", "iopub.status.idle": "2024-12-30T10:43:47.942197Z", "shell.execute_reply": "2024-12-30T10:43:47.941815Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[[2]\n", " [0]\n", " [1]\n", " ...\n", " [0]\n", " [1]\n", " [0]]\n" ] } ], "source": [ "print(traj.cluster_membership)" ] }, { "cell_type": "code", "execution_count": 63, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:47.943830Z", "iopub.status.busy": "2024-12-30T10:43:47.943709Z", "iopub.status.idle": "2024-12-30T10:43:47.965540Z", "shell.execute_reply": "2024-12-30T10:43:47.965145Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "[[3.19887292 3.93664429 2.2612379 ... 3.97329588 2.61313514 1.29523575]\n", " [5.67751813 4.56987798 5.1660988 ... 2.93391639 0.37501569 1.58019254]\n", " [3.07029815 2.67067956 6.19632697 ... 5.52159601 1.92555569 5.32793883]\n", " ...\n", " [3.32619363 5.30403618 5.29339896 ... 2.86859017 5.97150589 3.54585877]\n", " [5.42811641 4.65150347 0.79362821 ... 4.20676372 2.6362959 3.80984363]\n", " [0.84258919 0.50104588 4.03725794 ... 4.49656793 0.037803 5.22552255]]\n" ] } ], "source": [ "print(traj.raman)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "There's also the attribute `CVs` that is a dict of these collective variables." ] }, { "cell_type": "code", "execution_count": 64, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:47.967393Z", "iopub.status.busy": "2024-12-30T10:43:47.967237Z", "iopub.status.idle": "2024-12-30T10:43:47.989201Z", "shell.execute_reply": "2024-12-30T10:43:47.988851Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "{'raman': array([[3.19887292, 3.93664429, 2.2612379 , ..., 3.97329588, 2.61313514,\n", " 1.29523575],\n", " [5.67751813, 4.56987798, 5.1660988 , ..., 2.93391639, 0.37501569,\n", " 1.58019254],\n", " [3.07029815, 2.67067956, 6.19632697, ..., 5.52159601, 1.92555569,\n", " 5.32793883],\n", " ...,\n", " [3.32619363, 5.30403618, 5.29339896, ..., 2.86859017, 5.97150589,\n", " 3.54585877],\n", " [5.42811641, 4.65150347, 0.79362821, ..., 4.20676372, 2.6362959 ,\n", " 3.80984363],\n", " [0.84258919, 0.50104588, 4.03725794, ..., 4.49656793, 0.037803 ,\n", " 5.22552255]]),\n", " 'cluster_membership': array([[2],\n", " [0],\n", " [1],\n", " ...,\n", " [0],\n", " [1],\n", " [0]])}" ] }, "execution_count": 64, "metadata": {}, "output_type": "execute_result" } ], "source": [ "traj.CVs" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "pycharm": { "name": "#%% md\n" }, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "However, this is not the end. CVs in a `SingleTraj` class are stored as `xarray.Dataset`s. The dataset can be accessed via `_CVs`." ] }, { "cell_type": "code", "execution_count": 65, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:47.990591Z", "iopub.status.busy": "2024-12-30T10:43:47.990495Z", "iopub.status.idle": "2024-12-30T10:43:48.015750Z", "shell.execute_reply": "2024-12-30T10:43:48.015378Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/html": [ "
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       "    topology_file:  /home/kevin/git/encoder_map_private/tests/data/linear_dim...
" ], "text/plain": [ "\n", "Dimensions: (traj_num: 1, frame_num: 5001, RAMAN: 304,\n", " CLUSTER_MEMBERSHIP: 1)\n", "Coordinates:\n", " * traj_num (traj_num) object None\n", " traj_name (traj_num) \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "
<xarray.Dataset>\n",
       "Dimensions:                                 (traj_num: 1, frame_num: 5001,\n",
       "                                             BACKBONETORSIONFEATURE: 302,\n",
       "                                             SIDECHAINTORSIONS: 322, ATOM_NO: 4)\n",
       "Coordinates:\n",
       "  * traj_num                                (traj_num) object None\n",
       "    traj_name                               (traj_num) <U2 '01'\n",
       "  * frame_num                               (frame_num) int64 0 1 ... 4999 5000\n",
       "  * BACKBONETORSIONFEATURE                  (BACKBONETORSIONFEATURE) <U13 'PH...\n",
       "    time                                    (frame_num) float32 0.0 ... 5e+04\n",
       "  * SIDECHAINTORSIONS                       (SIDECHAINTORSIONS) <U14 'CHI1 0 ...\n",
       "  * ATOM_NO                                 (ATOM_NO) int64 0 1 2 3\n",
       "Data variables:\n",
       "    BackboneTorsionFeature                  (traj_num, frame_num, BACKBONETORSIONFEATURE) float32 ...\n",
       "    SideChainTorsions                       (traj_num, frame_num, SIDECHAINTORSIONS) float32 ...\n",
       "    BackboneTorsionFeature_feature_indices  (traj_num, BACKBONETORSIONFEATURE, ATOM_NO) int32 ...\n",
       "    SideChainTorsions_feature_indices       (traj_num, SIDECHAINTORSIONS, ATOM_NO) int32 ...\n",
       "Attributes:\n",
       "    length_units:   nm\n",
       "    time_units:     ps\n",
       "    feature_axes:   ['SIDECHAINTORSIONS', 'BACKBONETORSIONFEATURE']\n",
       "    angle_units:    rad\n",
       "    full_path:      /home/kevin/git/encoder_map_private/tests/data/linear_dim...\n",
       "    topology_file:  /home/kevin/git/encoder_map_private/tests/data/linear_dim...
" ], "text/plain": [ "\n", "Dimensions: (traj_num: 1, frame_num: 5001,\n", " BACKBONETORSIONFEATURE: 302,\n", " SIDECHAINTORSIONS: 322, ATOM_NO: 4)\n", "Coordinates:\n", " * traj_num (traj_num) object None\n", " traj_name (traj_num) \n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "
<xarray.Dataset>\n",
       "Dimensions:                                 (traj_num: 1, frame_num: 5001,\n",
       "                                             RAMAN: 304, CLUSTER_MEMBERSHIP: 1,\n",
       "                                             BACKBONETORSIONFEATURE: 302,\n",
       "                                             SIDECHAINTORSIONS: 322, ATOM_NO: 4)\n",
       "Coordinates:\n",
       "  * traj_num                                (traj_num) float64 nan\n",
       "    traj_name                               (traj_num) <U2 '01'\n",
       "  * frame_num                               (frame_num) int64 0 1 ... 4999 5000\n",
       "  * RAMAN                                   (RAMAN) <U7 'phi 0' ... 'psi 151'\n",
       "  * CLUSTER_MEMBERSHIP                      (CLUSTER_MEMBERSHIP) <U26 'CLUSTE...\n",
       "  * BACKBONETORSIONFEATURE                  (BACKBONETORSIONFEATURE) <U13 'PH...\n",
       "    time                                    (frame_num) float32 0.0 ... 5e+04\n",
       "  * SIDECHAINTORSIONS                       (SIDECHAINTORSIONS) <U14 'CHI1 0 ...\n",
       "  * ATOM_NO                                 (ATOM_NO) int64 0 1 2 3\n",
       "Data variables:\n",
       "    raman                                   (traj_num, frame_num, RAMAN) float64 ...\n",
       "    cluster_membership                      (traj_num, frame_num, CLUSTER_MEMBERSHIP) int64 ...\n",
       "    BackboneTorsionFeature                  (traj_num, frame_num, BACKBONETORSIONFEATURE) float32 ...\n",
       "    SideChainTorsions                       (traj_num, frame_num, SIDECHAINTORSIONS) float32 ...\n",
       "    BackboneTorsionFeature_feature_indices  (traj_num, BACKBONETORSIONFEATURE, ATOM_NO) int32 ...\n",
       "    SideChainTorsions_feature_indices       (traj_num, SIDECHAINTORSIONS, ATOM_NO) int32 ...\n",
       "Attributes:\n",
       "    length_units:   nm\n",
       "    time_units:     ps\n",
       "    feature_axes:   ['BACKBONETORSIONFEATURE', 'RAMAN', 'SIDECHAINTORSIONS', ...\n",
       "    angle_units:    rad\n",
       "    full_path:      /home/kevin/git/encoder_map_private/tests/data/linear_dim...\n",
       "    topology_file:  /home/kevin/git/encoder_map_private/tests/data/linear_dim...
" ], "text/plain": [ "\n", "Dimensions: (traj_num: 1, frame_num: 5001,\n", " RAMAN: 304, CLUSTER_MEMBERSHIP: 1,\n", " BACKBONETORSIONFEATURE: 302,\n", " SIDECHAINTORSIONS: 322, ATOM_NO: 4)\n", "Coordinates:\n", " * traj_num (traj_num) float64 nan\n", " traj_name (traj_num) \n", "\n", "### Wrtiting custom features No 1\n", "\n", "Writing your custom features can be done by subclassing pyemma's features. Required methods and attributes to make your feature work are:\n", "\n", "- The methods `__init__`, `describe`, and `call`.\n", "- The instance attribute `dimension`, which defines the shape of the returned array.\n", "\n", "If you want to change the name of the feature, as it appears in the `xarray.Dataset` you can set the attribute `name`.\n", "\n", "In the next cell we will define a Feature that provides a random float for the atoms in a trajectory." ] }, { "cell_type": "code", "execution_count": 79, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:50.491323Z", "iopub.status.busy": "2024-12-30T10:43:50.491222Z", "iopub.status.idle": "2024-12-30T10:43:50.514258Z", "shell.execute_reply": "2024-12-30T10:43:50.513447Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "class RandomFloatForAtomFeature(em.features.CustomFeature):\n", " # write an __init__\n", " def __init__(self, traj, selstr='all'):\n", " \"\"\"Init of RandomFloatForAtomFeature.\n", " \n", " Args:\n", " top (mdtraj.Topology): The topology to select atoms from.\n", " \n", " Keyword Args:\n", " selstr (str, optional): The string to provide to top.select().\n", " Defaults to 'all'.\n", " \n", " \"\"\"\n", " self.traj = traj\n", " self.top = traj.top\n", " self.indexes = self.traj.top.select(selstr)\n", "\n", " # Here, we set a required attribute\n", " # The dimension is needed and should\n", " # be an integer value of the length of the feature\n", " # in our case, that's how many atoms are in `self.indexes`\n", " self.dimension = len(self.indexes)\n", " \n", " def describe(self):\n", " \"\"\"This method is not allowed to take any arguments.\n", " \n", " This method provides labels.\n", " \n", " Returns:\n", " list: A lsit of str, each str describing one feature.\n", " \n", " \"\"\"\n", " # In this method we will build a list of str\n", " # Each str should describe one of our features\n", " # We assign floats to atoms, so the labels should tell something about the atoms\n", " getlbl = (\n", " lambda at: f\"atom {at.name:>4}:{at.index:5} {at.residue.name}:{at.residue.resSeq:>4}\"\n", " )\n", " labels = []\n", " for i in self.indexes:\n", " i = self.traj.top.atom(i)\n", " labels.append(f\"Random float for {getlbl(i)}\")\n", " return labels\n", "\n", " def call(self, traj):\n", " \"\"\"This method provides values.\n", " \n", " Args:\n", " traj (mdtraj.Trajectory): An mdtraj.Trajectory.\n", " \n", " Returns:\n", " np.ndarray: The values of the features defined in describe.\n", " \n", " \"\"\"\n", " # Make sure that the returned array has correct shape\n", " # It is a good idea, that this array has the same length as\n", " # the trajectory has frames\n", " values = traj.xyz[..., 0]\n", " for i in self.indexes:\n", " values[:, i] = float(str(hash(str(self.traj.top.atom(i))))[-5:])\n", " return values\n", " \n", " @property\n", " def name(self):\n", " # define the name of the feature to appear in `SingleTraj._CVs`\n", " return 'MyAwesomeFeature'" ] }, { "cell_type": "code", "execution_count": 80, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:50.515674Z", "iopub.status.busy": "2024-12-30T10:43:50.515579Z", "iopub.status.idle": "2024-12-30T10:43:50.563133Z", "shell.execute_reply": "2024-12-30T10:43:50.562817Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "encodermap.SingleTraj object. Currently not in memory. Basename is '01'. Not containing any CVs.\n", "Random float for atom N: 0 MET: 1\n", "Random float for atom CA: 25 ILE: 3\n", "Random float for atom H: 50 VAL: 5\n", "Random float for atom HG1: 75 THR: 7\n", "Random float for atom C: 100 GLY: 10\n", "Random float for atom H: 125 ILE: 13\n", "Random float for atom O: 150 LEU: 15\n", "Random float for atom OE1: 175 GLU: 18\n" ] } ], "source": [ "traj = em.SingleTraj(traj.traj_file, traj.top_file)\n", "print(traj)\n", "featurizer = em.Featurizer(traj)\n", "feat = RandomFloatForAtomFeature(traj)\n", "for i in feat.describe()[:200:25]:\n", " print(i)" ] }, { "cell_type": "code", "execution_count": 81, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:50.564574Z", "iopub.status.busy": "2024-12-30T10:43:50.564449Z", "iopub.status.idle": "2024-12-30T10:43:50.585243Z", "shell.execute_reply": "2024-12-30T10:43:50.584998Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "featurizer.add_custom_feature(feat)" ] }, { "cell_type": "code", "execution_count": 82, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:50.586715Z", "iopub.status.busy": "2024-12-30T10:43:50.586593Z", "iopub.status.idle": "2024-12-30T10:43:50.887196Z", "shell.execute_reply": "2024-12-30T10:43:50.885847Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "7957fbd01a1e4ec0a99bcce98e6cb30c", "version_major": 2, "version_minor": 0 }, "text/plain": [ "Getting output of 1 features for 01: 0%| | 0/1 [00:00\n", "\n", "## Saving trajectory and CVs into one file\n", "\n", "A trajectory can (with its CVs) be saved as one comprehensive file with the `save()` method. What's more: Loading such a file again makes it possible to access any frames and their corresponding CVs almost instantaneously." ] }, { "cell_type": "code", "execution_count": 84, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:50.913693Z", "iopub.status.busy": "2024-12-30T10:43:50.913565Z", "iopub.status.idle": "2024-12-30T10:43:51.282617Z", "shell.execute_reply": "2024-12-30T10:43:51.282174Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "application/vnd.jupyter.widget-view+json": { "model_id": "3f5188064dec4b9d8dcc5caee9061609", "version_major": 2, "version_minor": 0 }, "text/plain": [ "Getting output of 5 features for 1am7_corrected: 0%| | 0/5 [00:00\n", " The filesize of such files can be really large. They are note meant for archival purposes. It is discouraged to store these files on a managed filesystem, which makes constant backups of files. Please save these files only on your local PCs and keep the original .xtc and .pdb files in an archive.\n", "\n", "\n", "A `TrajEnsemble` can be easily saved and loaded." ] }, { "cell_type": "code", "execution_count": 89, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:51.791969Z", "iopub.status.busy": "2024-12-30T10:43:51.791841Z", "iopub.status.idle": "2024-12-30T10:43:52.711936Z", "shell.execute_reply": "2024-12-30T10:43:52.710982Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [], "source": [ "trajs.save(\"pASP_pGLU_ensemble.h5\", overwrite=True)" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "The file size is rather large with around 50 MB." ] }, { "cell_type": "code", "execution_count": 90, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:52.713894Z", "iopub.status.busy": "2024-12-30T10:43:52.713760Z", "iopub.status.idle": "2024-12-30T10:43:52.737242Z", "shell.execute_reply": "2024-12-30T10:43:52.736977Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/plain": [ "50.07163143157959" ] }, "execution_count": 90, "metadata": {}, "output_type": "execute_result" } ], "source": [ "Path(\"pASP_pGLU_ensemble.h5\").stat().st_size / 1024 / 1024" ] }, { "cell_type": "markdown", "metadata": { "editable": true, "slideshow": { "slide_type": "" }, "tags": [] }, "source": [ "And reloaded" ] }, { "cell_type": "code", "execution_count": 91, "metadata": { "editable": true, "execution": { "iopub.execute_input": "2024-12-30T10:43:52.738690Z", "iopub.status.busy": "2024-12-30T10:43:52.738564Z", "iopub.status.idle": "2024-12-30T10:43:53.277368Z", "shell.execute_reply": "2024-12-30T10:43:53.276901Z" }, "slideshow": { "slide_type": "" }, "tags": [] }, "outputs": [ { "data": { "text/html": [ "
\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "\n", "
<xarray.Dataset>\n",
       "Dimensions:                             (ATOM: 30, ATOM_NO: 4,\n",
       "                                         CENTRAL_ANGLES: 28,\n",
       "                                         CENTRAL_DIHEDRALS: 27,\n",
       "                                         CENTRAL_DISTANCES: 29, COORDS: 3,\n",
       "                                         SIDE_DIHEDRALS: 28, traj_num: 7,\n",
       "                                         frame_num: 5001, traj_name: 1)\n",
       "Coordinates:\n",
       "  * ATOM                                (ATOM) <U2 '1' '2' '3' ... '29' '30'\n",
       "  * ATOM_NO                             (ATOM_NO) int64 0 1 2 3\n",
       "  * CENTRAL_ANGLES                      (CENTRAL_ANGLES) <U18 'CENTERANGLE   ...\n",
       "  * CENTRAL_DIHEDRALS                   (CENTRAL_DIHEDRALS) <U18 'CENTERDIH P...\n",
       "  * CENTRAL_DISTANCES                   (CENTRAL_DISTANCES) <U18 'CENTERDISTA...\n",
       "  * COORDS                              (COORDS) <U10 'POSITION X' ... 'POSIT...\n",
       "  * SIDE_DIHEDRALS                      (SIDE_DIHEDRALS) <U18 'SIDECHDIH CHI1...\n",
       "  * frame_num                           (frame_num) int64 0 1 2 ... 4999 5000\n",
       "    time                                (traj_num, frame_num) float32 0.0 ......\n",
       "  * traj_num                            (traj_num) int64 0 1 2 3 4 5 6\n",
       "  * traj_name                           (traj_name) <U18 'pASP_pGLU_ensemble'\n",
       "Data variables:\n",
       "    central_angles                      (traj_num, frame_num, CENTRAL_ANGLES) float32 ...\n",
       "    central_angles_feature_indices      (traj_num, CENTRAL_ANGLES, ATOM_NO) float64 ...\n",
       "    central_cartesians                  (traj_num, frame_num, ATOM, COORDS) float32 ...\n",
       "    central_cartesians_feature_indices  (traj_num, ATOM) float64 0.0 3.0 ... nan\n",
       "    central_dihedrals                   (traj_num, frame_num, CENTRAL_DIHEDRALS) float32 ...\n",
       "    central_dihedrals_feature_indices   (traj_num, CENTRAL_DIHEDRALS, ATOM_NO) float64 ...\n",
       "    central_distances                   (traj_num, frame_num, CENTRAL_DISTANCES) float32 ...\n",
       "    central_distances_feature_indices   (traj_num, CENTRAL_DISTANCES, ATOM_NO) float64 ...\n",
       "    side_dihedrals                      (traj_num, frame_num, SIDE_DIHEDRALS) float32 ...\n",
       "    side_dihedrals_feature_indices      (traj_num, SIDE_DIHEDRALS, ATOM_NO) float64 ...\n",
       "Attributes:\n",
       "    angle_units:     rad\n",
       "    feature_axes:    ['SIDE_DIHEDRALS', 'ATOM', 'CENTRAL_DIHEDRALS', 'CENTRAL...\n",
       "    full_paths:      ['/home/kevin/git/encoder_map_private/tests/data/pASP_pG...\n",
       "    length_units:    nm\n",
       "    time_units:      ps\n",
       "    topology_files:  ['/home/kevin/git/encoder_map_private/tests/data/pASP_pG...
" ], "text/plain": [ "\n", "Dimensions: (ATOM: 30, ATOM_NO: 4,\n", " CENTRAL_ANGLES: 28,\n", " CENTRAL_DIHEDRALS: 27,\n", " CENTRAL_DISTANCES: 29, COORDS: 3,\n", " SIDE_DIHEDRALS: 28, traj_num: 7,\n", " frame_num: 5001, traj_name: 1)\n", "Coordinates:\n", " * ATOM (ATOM)