MDAnalysis Reader performance

performance.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import MDAnalysis as mda\n",
    "from MDAnalysisTests.datafiles import PSF, DCD"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "u = mda.Universe(PSF, DCD)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
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     "text": [
      "11.2 ms ± 360 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
     ]
    }
   ],
   "source": [
    "%%timeit\n",
    "for ts in u.trajectory:\n",
    "    pass"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "reader = mda.coordinates.DCD.DCDReader(DCD)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "11.3 ms ± 242 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
     ]
    }
   ],
   "source": [
    "%%timeit\n",
    "for ts in reader:\n",
    "    pass"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "dcd = mda.lib.formats.libdcd.DCDFile(DCD)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "1.63 ms ± 77.9 µs per loop (mean ± std. dev. of 7 runs, 1000 loops each)\n"
     ]
    }
   ],
   "source": [
    "%%timeit\n",
    "for frame in dcd:\n",
    "    pass"
   ]
  }
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