scan-concentrations-example.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T17:29:03.495577Z",
     "start_time": "2017-09-18T17:29:02.617778Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import glob\n",
    "import os as os\n",
    "import re as re\n",
    "import pandas as pd\n",
    "import matplotlib as mpl\n",
    "import seaborn as sns\n",
    "\n",
    "%reload_ext autoreload\n",
    "%autoreload 2\n",
    "%matplotlib inline\n",
    "mpl.rc('text', usetex=True)\n",
    "cmap = sns.color_palette(\"Paired\", 10)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T17:29:03.527260Z",
     "start_time": "2017-09-18T17:29:03.497134Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from motors.analysis import *\n",
    "from motors.aesthetics import *\n",
    "prepare_plot()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Scan concentrations"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "calculation = False"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The general strategy is:\n",
    "\n",
    "1. Specify the directory\n",
    "1. Get a list of files and exclude a few that aren't rotatable\n",
    "1. For each concentration, get the directional flux $J$, the intersurface flux, the reciprocating flux $J_R$, the maximum power $P_\\text{max}$, and the load at the maximum power $\\tau_\\text{stall}/2$\n",
    "1. Add these to a growing data frame\n",
    "1. Save the pickle."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## PKA"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "pka_dir = './md-data/pka-md-data/'\n",
    "pka_unbound_files = sorted(glob.glob(pka_dir + 'apo/' + '*'))\n",
    "names = []\n",
    "for file in range(len(pka_unbound_files)):\n",
    "    name = os.path.splitext(os.path.basename(pka_unbound_files[file]))[0]\n",
    "    name = re.search('^[^_]*', name).group(0)        \n",
    "    if re.search('omega*', name):\n",
    "        continue\n",
    "    if re.search('chi3ASN*', name):\n",
    "        continue\n",
    "    if re.search('chi5LYS*', name):\n",
    "        continue\n",
    "    # This one is missing in the PKA data set.\n",
    "    if re.search('chi1CYM185', name):\n",
    "        continue\n",
    "    names.append(name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "df = pd.DataFrame()\n",
    "if calculation:\n",
    "    for concentration in np.arange(-6, 0, 0.1):\n",
    "        for name in names:\n",
    "            directional_flux, intersurface_flux, driven_flux = summarize_fluxes(name, concentration=10**concentration,\n",
    "                                                                               data_source='pka_md_data') \n",
    "            if directional_flux < 0:\n",
    "                negative=True\n",
    "            else:\n",
    "                negative=False\n",
    "            max_power, max_load = summarize_power_and_load(name, concentration=10**concentration, negative=negative, \n",
    "                                                           debug=False, data_source='pka_md_data')\n",
    "            df = df.append(pd.DataFrame({'Concentration': concentration,\n",
    "                                    'Directional flux': directional_flux,\n",
    "                                    'Intersurface flux': intersurface_flux,\n",
    "                                    'Driven flux': driven_flux,\n",
    "                                    'File': name,\n",
    "                                    'Max power': max_power,\n",
    "                                    'Max load' : max_load,\n",
    "                                    'ResID': re.match('.*?([0-9]+)$', name).group(1),\n",
    "                                    }, index=[0]), ignore_index=True)\n",
    "\n",
    "    df.to_pickle('pka-concentration-scan.pickle')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T17:28:54.225359Z",
     "start_time": "2017-09-18T17:28:54.219202Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "calculation = True"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T17:29:06.502784Z",
     "start_time": "2017-09-18T17:29:06.425974Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "hiv_dir = './md-data/hiv-protease/'\n",
    "hiv_unbound_files = sorted(glob.glob(hiv_dir + '1hhp_apo/' + '*'))\n",
    "names = []\n",
    "for file in range(len(hiv_unbound_files)):\n",
    "    name = os.path.splitext(os.path.basename(hiv_unbound_files[file]))[0]\n",
    "    name = re.search('^[^_]*', name).group(0)        \n",
    "    if re.search('omega*', name):\n",
    "        continue\n",
    "    names.append(name)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T17:45:57.302590Z",
     "start_time": "2017-09-18T17:31:18.009038Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "df = pd.DataFrame()\n",
    "if calculation:\n",
    "    for concentration in np.arange(-6, 0, 0.1):\n",
    "        for name in names:\n",
    "            directional_flux, intersurface_flux, driven_flux = summarize_fluxes(name, concentration=10**concentration,\n",
    "                                                                                catalytic_rate=0.3,\n",
    "                                                                                data_source='hiv_md_data') \n",
    "            if directional_flux < 0:\n",
    "                negative=True\n",
    "            else:\n",
    "                negative=False\n",
    "            df = df.append(pd.DataFrame({'Concentration': concentration,\n",
    "                                    'Directional flux': directional_flux,\n",
    "                                    'Intersurface flux': intersurface_flux,\n",
    "                                    'Driven flux': driven_flux,\n",
    "                                    'File': name,\n",
    "                                    'ResID': re.match('.*?([0-9]+)$', name).group(1),\n",
    "                                    }, index=[0]), ignore_index=True)\n",
    "\n",
    "    df.to_pickle('precomputed-pickles/hiv-concentration-scan-catalytic-rate-0point3.pickle')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T18:00:08.351844Z",
     "start_time": "2017-09-18T17:45:57.304055Z"
    },
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "df = pd.DataFrame()\n",
    "if calculation:\n",
    "    for concentration in np.arange(-6, 0, 0.1):\n",
    "        for name in names:\n",
    "            directional_flux, intersurface_flux, driven_flux = summarize_fluxes(name, concentration=10**concentration,\n",
    "                                                                                catalytic_rate=10.0,\n",
    "                                                                                data_source='hiv_md_data') \n",
    "            if directional_flux < 0:\n",
    "                negative=True\n",
    "            else:\n",
    "                negative=False\n",
    "            df = df.append(pd.DataFrame({'Concentration': concentration,\n",
    "                                    'Directional flux': directional_flux,\n",
    "                                    'Intersurface flux': intersurface_flux,\n",
    "                                    'Driven flux': driven_flux,\n",
    "                                    'File': name,\n",
    "                                    'ResID': re.match('.*?([0-9]+)$', name).group(1),\n",
    "                                    }, index=[0]), ignore_index=True)\n",
    "\n",
    "    df.to_pickle('precomputed-pickles/hiv-concentration-scan-catalytic-rate-10v2.pickle')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:34:15.740139Z",
     "start_time": "2017-09-18T19:34:15.673053Z"
    }
   },
   "outputs": [
    {
     "data": {
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       "<div>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Concentration</th>\n",
       "      <th>Directional flux</th>\n",
       "      <th>Driven flux</th>\n",
       "      <th>File</th>\n",
       "      <th>Intersurface flux</th>\n",
       "      <th>ResID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>45277</th>\n",
       "      <td>-0.6</td>\n",
       "      <td>-5.620324</td>\n",
       "      <td>8.480225</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>1.590913</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46112</th>\n",
       "      <td>-0.5</td>\n",
       "      <td>-5.618817</td>\n",
       "      <td>8.478857</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>1.590684</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
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      "text/plain": [
       "       Concentration  Directional flux  Driven flux        File  \\\n",
       "45277           -0.6         -5.620324     8.480225  chi2ASP124   \n",
       "46112           -0.5         -5.618817     8.478857  chi2ASP124   \n",
       "\n",
       "       Intersurface flux ResID  \n",
       "45277           1.590913   124  \n",
       "46112           1.590684   124  "
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df.sort_values('Directional flux', ascending=True).head(2)"
   ]
  },
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   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:34:22.576332Z",
     "start_time": "2017-09-18T19:34:22.504047Z"
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    {
     "data": {
      "text/html": [
       "<div>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Concentration</th>\n",
       "      <th>Directional flux</th>\n",
       "      <th>Driven flux</th>\n",
       "      <th>File</th>\n",
       "      <th>Intersurface flux</th>\n",
       "      <th>ResID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>44196</th>\n",
       "      <td>-0.8</td>\n",
       "      <td>0.583228</td>\n",
       "      <td>1.952357</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.453791</td>\n",
       "      <td>55</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35846</th>\n",
       "      <td>-1.8</td>\n",
       "      <td>0.552838</td>\n",
       "      <td>1.850525</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.463735</td>\n",
       "      <td>55</td>\n",
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      "text/plain": [
       "       Concentration  Directional flux  Driven flux      File  \\\n",
       "44196           -0.8          0.583228     1.952357  psiLYS55   \n",
       "35846           -1.8          0.552838     1.850525  psiLYS55   \n",
       "\n",
       "       Intersurface flux ResID  \n",
       "44196           0.453791    55  \n",
       "35846           0.463735    55  "
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
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   ],
   "source": [
    "df.sort_values('Directional flux', ascending=False).head(2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:35:04.000754Z",
     "start_time": "2017-09-18T19:35:03.939546Z"
    }
   },
   "outputs": [],
   "source": [
    "df = pd.read_pickle('precomputed-pickles/hiv-concentration-scan-catalytic-rate-0point3.pickle')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:35:09.874004Z",
     "start_time": "2017-09-18T19:35:09.800130Z"
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       "<div>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Concentration</th>\n",
       "      <th>Directional flux</th>\n",
       "      <th>Driven flux</th>\n",
       "      <th>File</th>\n",
       "      <th>Intersurface flux</th>\n",
       "      <th>ResID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>42526</th>\n",
       "      <td>-1.0</td>\n",
       "      <td>0.703236</td>\n",
       "      <td>2.625626</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.612504</td>\n",
       "      <td>55</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46701</th>\n",
       "      <td>-0.5</td>\n",
       "      <td>0.693207</td>\n",
       "      <td>2.830953</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.599938</td>\n",
       "      <td>55</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "       Concentration  Directional flux  Driven flux      File  \\\n",
       "42526           -1.0          0.703236     2.625626  psiLYS55   \n",
       "46701           -0.5          0.693207     2.830953  psiLYS55   \n",
       "\n",
       "       Intersurface flux ResID  \n",
       "42526           0.612504    55  \n",
       "46701           0.599938    55  "
      ]
     },
     "execution_count": 13,
     "metadata": {},
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    }
   ],
   "source": [
    "df.sort_values('Directional flux', ascending=False).head(2)"
   ]
  },
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   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:35:15.552073Z",
     "start_time": "2017-09-18T19:35:15.485038Z"
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Concentration</th>\n",
       "      <th>Directional flux</th>\n",
       "      <th>Driven flux</th>\n",
       "      <th>File</th>\n",
       "      <th>Intersurface flux</th>\n",
       "      <th>ResID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>40021</th>\n",
       "      <td>-1.3</td>\n",
       "      <td>-0.934942</td>\n",
       "      <td>2.196478</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.069352</td>\n",
       "      <td>55</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45866</th>\n",
       "      <td>-0.6</td>\n",
       "      <td>-0.516835</td>\n",
       "      <td>2.226444</td>\n",
       "      <td>psiLYS55</td>\n",
       "      <td>0.590442</td>\n",
       "      <td>55</td>\n",
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      "text/plain": [
       "       Concentration  Directional flux  Driven flux      File  \\\n",
       "40021           -1.3         -0.934942     2.196478  psiLYS55   \n",
       "45866           -0.6         -0.516835     2.226444  psiLYS55   \n",
       "\n",
       "       Intersurface flux ResID  \n",
       "40021           0.069352    55  \n",
       "45866           0.590442    55  "
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     "execution_count": 14,
     "metadata": {},
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   "source": [
    "df.sort_values('Directional flux', ascending=True).head(2)"
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   "execution_count": 15,
   "metadata": {
    "ExecuteTime": {
     "end_time": "2017-09-18T19:35:35.701159Z",
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>Concentration</th>\n",
       "      <th>Directional flux</th>\n",
       "      <th>Driven flux</th>\n",
       "      <th>File</th>\n",
       "      <th>Intersurface flux</th>\n",
       "      <th>ResID</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>187</th>\n",
       "      <td>-6.0</td>\n",
       "      <td>0.000037</td>\n",
       "      <td>0.000717</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000087</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1022</th>\n",
       "      <td>-5.9</td>\n",
       "      <td>-0.000152</td>\n",
       "      <td>0.001293</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000109</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1857</th>\n",
       "      <td>-5.8</td>\n",
       "      <td>-0.000418</td>\n",
       "      <td>0.000716</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000136</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2692</th>\n",
       "      <td>-5.7</td>\n",
       "      <td>-0.000559</td>\n",
       "      <td>0.000798</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000176</td>\n",
       "      <td>124</td>\n",
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       "    <tr>\n",
       "      <th>3527</th>\n",
       "      <td>-5.6</td>\n",
       "      <td>-0.000228</td>\n",
       "      <td>0.000951</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000221</td>\n",
       "      <td>124</td>\n",
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       "    <tr>\n",
       "      <th>4362</th>\n",
       "      <td>-5.5</td>\n",
       "      <td>-0.000772</td>\n",
       "      <td>0.001666</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000264</td>\n",
       "      <td>124</td>\n",
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       "    <tr>\n",
       "      <th>5197</th>\n",
       "      <td>-5.4</td>\n",
       "      <td>-0.000644</td>\n",
       "      <td>0.001451</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000355</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6032</th>\n",
       "      <td>-5.3</td>\n",
       "      <td>-0.001105</td>\n",
       "      <td>0.002258</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000433</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6867</th>\n",
       "      <td>-5.2</td>\n",
       "      <td>-0.002132</td>\n",
       "      <td>0.004326</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000531</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7702</th>\n",
       "      <td>-5.1</td>\n",
       "      <td>-0.002212</td>\n",
       "      <td>0.003295</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000664</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8537</th>\n",
       "      <td>-5.0</td>\n",
       "      <td>-0.002848</td>\n",
       "      <td>0.004151</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.000852</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9372</th>\n",
       "      <td>-4.9</td>\n",
       "      <td>-0.003229</td>\n",
       "      <td>0.006161</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.001057</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10207</th>\n",
       "      <td>-4.8</td>\n",
       "      <td>-0.004376</td>\n",
       "      <td>0.006893</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.001365</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11042</th>\n",
       "      <td>-4.7</td>\n",
       "      <td>-0.005474</td>\n",
       "      <td>0.008191</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.001648</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11877</th>\n",
       "      <td>-4.6</td>\n",
       "      <td>-0.007266</td>\n",
       "      <td>0.011148</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.001997</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12712</th>\n",
       "      <td>-4.5</td>\n",
       "      <td>-0.009395</td>\n",
       "      <td>0.014482</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.002654</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13547</th>\n",
       "      <td>-4.4</td>\n",
       "      <td>-0.011893</td>\n",
       "      <td>0.018827</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.003308</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14382</th>\n",
       "      <td>-4.3</td>\n",
       "      <td>-0.014805</td>\n",
       "      <td>0.023185</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.004042</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15217</th>\n",
       "      <td>-4.2</td>\n",
       "      <td>-0.016930</td>\n",
       "      <td>0.025605</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.004879</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16052</th>\n",
       "      <td>-4.1</td>\n",
       "      <td>-0.021132</td>\n",
       "      <td>0.031466</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.006036</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16887</th>\n",
       "      <td>-4.0</td>\n",
       "      <td>-0.025425</td>\n",
       "      <td>0.038415</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.007118</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17722</th>\n",
       "      <td>-3.9</td>\n",
       "      <td>-0.030846</td>\n",
       "      <td>0.045147</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.009044</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18557</th>\n",
       "      <td>-3.8</td>\n",
       "      <td>-0.037288</td>\n",
       "      <td>0.056045</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.010714</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19392</th>\n",
       "      <td>-3.7</td>\n",
       "      <td>-0.044295</td>\n",
       "      <td>0.066300</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.012802</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20227</th>\n",
       "      <td>-3.6</td>\n",
       "      <td>-0.053177</td>\n",
       "      <td>0.079521</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.015398</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21062</th>\n",
       "      <td>-3.5</td>\n",
       "      <td>-0.061345</td>\n",
       "      <td>0.092510</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.017399</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21897</th>\n",
       "      <td>-3.4</td>\n",
       "      <td>-0.070934</td>\n",
       "      <td>0.106023</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.020369</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22732</th>\n",
       "      <td>-3.3</td>\n",
       "      <td>-0.080052</td>\n",
       "      <td>0.120752</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.022505</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23567</th>\n",
       "      <td>-3.2</td>\n",
       "      <td>-0.090044</td>\n",
       "      <td>0.136405</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.025461</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24402</th>\n",
       "      <td>-3.1</td>\n",
       "      <td>-0.099860</td>\n",
       "      <td>0.150169</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.028274</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25237</th>\n",
       "      <td>-3.0</td>\n",
       "      <td>-0.108807</td>\n",
       "      <td>0.164539</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.031306</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26072</th>\n",
       "      <td>-2.9</td>\n",
       "      <td>-0.117388</td>\n",
       "      <td>0.177053</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.033125</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26907</th>\n",
       "      <td>-2.8</td>\n",
       "      <td>-0.125662</td>\n",
       "      <td>0.189846</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.035596</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27742</th>\n",
       "      <td>-2.7</td>\n",
       "      <td>-0.133009</td>\n",
       "      <td>0.200471</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.037577</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28577</th>\n",
       "      <td>-2.6</td>\n",
       "      <td>-0.139011</td>\n",
       "      <td>0.209723</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.039232</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29412</th>\n",
       "      <td>-2.5</td>\n",
       "      <td>-0.143771</td>\n",
       "      <td>0.217371</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.040899</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30247</th>\n",
       "      <td>-2.4</td>\n",
       "      <td>-0.148518</td>\n",
       "      <td>0.224493</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.042127</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31082</th>\n",
       "      <td>-2.3</td>\n",
       "      <td>-0.152891</td>\n",
       "      <td>0.229965</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.043224</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31917</th>\n",
       "      <td>-2.2</td>\n",
       "      <td>-0.155333</td>\n",
       "      <td>0.234748</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.043953</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32752</th>\n",
       "      <td>-2.1</td>\n",
       "      <td>-0.158445</td>\n",
       "      <td>0.238770</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.044949</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33587</th>\n",
       "      <td>-2.0</td>\n",
       "      <td>-0.160289</td>\n",
       "      <td>0.241934</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.045528</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34422</th>\n",
       "      <td>-1.9</td>\n",
       "      <td>-0.162234</td>\n",
       "      <td>0.244554</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.045791</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35257</th>\n",
       "      <td>-1.8</td>\n",
       "      <td>-0.162673</td>\n",
       "      <td>0.246390</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.046371</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36092</th>\n",
       "      <td>-1.7</td>\n",
       "      <td>-0.164085</td>\n",
       "      <td>0.248365</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.046761</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36927</th>\n",
       "      <td>-1.6</td>\n",
       "      <td>-0.166679</td>\n",
       "      <td>0.249833</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.046650</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37762</th>\n",
       "      <td>-1.5</td>\n",
       "      <td>-0.165492</td>\n",
       "      <td>0.250055</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047071</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38597</th>\n",
       "      <td>-1.4</td>\n",
       "      <td>-0.166177</td>\n",
       "      <td>0.251372</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047269</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39432</th>\n",
       "      <td>-1.3</td>\n",
       "      <td>-0.166813</td>\n",
       "      <td>0.252790</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047249</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40267</th>\n",
       "      <td>-1.2</td>\n",
       "      <td>-0.168596</td>\n",
       "      <td>0.253327</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047522</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41102</th>\n",
       "      <td>-1.1</td>\n",
       "      <td>-0.168376</td>\n",
       "      <td>0.253253</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047493</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41937</th>\n",
       "      <td>-1.0</td>\n",
       "      <td>-0.167596</td>\n",
       "      <td>0.253629</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047403</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42772</th>\n",
       "      <td>-0.9</td>\n",
       "      <td>-0.168284</td>\n",
       "      <td>0.254473</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047502</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43607</th>\n",
       "      <td>-0.8</td>\n",
       "      <td>-0.168681</td>\n",
       "      <td>0.255269</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047862</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44442</th>\n",
       "      <td>-0.7</td>\n",
       "      <td>-0.168659</td>\n",
       "      <td>0.254278</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047597</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45277</th>\n",
       "      <td>-0.6</td>\n",
       "      <td>-0.167805</td>\n",
       "      <td>0.253721</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047725</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46112</th>\n",
       "      <td>-0.5</td>\n",
       "      <td>-0.168598</td>\n",
       "      <td>0.254388</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047828</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46947</th>\n",
       "      <td>-0.4</td>\n",
       "      <td>-0.168514</td>\n",
       "      <td>0.253782</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047321</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47782</th>\n",
       "      <td>-0.3</td>\n",
       "      <td>-0.169290</td>\n",
       "      <td>0.255105</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.048068</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48617</th>\n",
       "      <td>-0.2</td>\n",
       "      <td>-0.167913</td>\n",
       "      <td>0.253391</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047311</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49452</th>\n",
       "      <td>-0.1</td>\n",
       "      <td>-0.168289</td>\n",
       "      <td>0.253477</td>\n",
       "      <td>chi2ASP124</td>\n",
       "      <td>0.047667</td>\n",
       "      <td>124</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "       Concentration  Directional flux  Driven flux        File  \\\n",
       "187             -6.0          0.000037     0.000717  chi2ASP124   \n",
       "1022            -5.9         -0.000152     0.001293  chi2ASP124   \n",
       "1857            -5.8         -0.000418     0.000716  chi2ASP124   \n",
       "2692            -5.7         -0.000559     0.000798  chi2ASP124   \n",
       "3527            -5.6         -0.000228     0.000951  chi2ASP124   \n",
       "4362            -5.5         -0.000772     0.001666  chi2ASP124   \n",
       "5197            -5.4         -0.000644     0.001451  chi2ASP124   \n",
       "6032            -5.3         -0.001105     0.002258  chi2ASP124   \n",
       "6867            -5.2         -0.002132     0.004326  chi2ASP124   \n",
       "7702            -5.1         -0.002212     0.003295  chi2ASP124   \n",
       "8537            -5.0         -0.002848     0.004151  chi2ASP124   \n",
       "9372            -4.9         -0.003229     0.006161  chi2ASP124   \n",
       "10207           -4.8         -0.004376     0.006893  chi2ASP124   \n",
       "11042           -4.7         -0.005474     0.008191  chi2ASP124   \n",
       "11877           -4.6         -0.007266     0.011148  chi2ASP124   \n",
       "12712           -4.5         -0.009395     0.014482  chi2ASP124   \n",
       "13547           -4.4         -0.011893     0.018827  chi2ASP124   \n",
       "14382           -4.3         -0.014805     0.023185  chi2ASP124   \n",
       "15217           -4.2         -0.016930     0.025605  chi2ASP124   \n",
       "16052           -4.1         -0.021132     0.031466  chi2ASP124   \n",
       "16887           -4.0         -0.025425     0.038415  chi2ASP124   \n",
       "17722           -3.9         -0.030846     0.045147  chi2ASP124   \n",
       "18557           -3.8         -0.037288     0.056045  chi2ASP124   \n",
       "19392           -3.7         -0.044295     0.066300  chi2ASP124   \n",
       "20227           -3.6         -0.053177     0.079521  chi2ASP124   \n",
       "21062           -3.5         -0.061345     0.092510  chi2ASP124   \n",
       "21897           -3.4         -0.070934     0.106023  chi2ASP124   \n",
       "22732           -3.3         -0.080052     0.120752  chi2ASP124   \n",
       "23567           -3.2         -0.090044     0.136405  chi2ASP124   \n",
       "24402           -3.1         -0.099860     0.150169  chi2ASP124   \n",
       "25237           -3.0         -0.108807     0.164539  chi2ASP124   \n",
       "26072           -2.9         -0.117388     0.177053  chi2ASP124   \n",
       "26907           -2.8         -0.125662     0.189846  chi2ASP124   \n",
       "27742           -2.7         -0.133009     0.200471  chi2ASP124   \n",
       "28577           -2.6         -0.139011     0.209723  chi2ASP124   \n",
       "29412           -2.5         -0.143771     0.217371  chi2ASP124   \n",
       "30247           -2.4         -0.148518     0.224493  chi2ASP124   \n",
       "31082           -2.3         -0.152891     0.229965  chi2ASP124   \n",
       "31917           -2.2         -0.155333     0.234748  chi2ASP124   \n",
       "32752           -2.1         -0.158445     0.238770  chi2ASP124   \n",
       "33587           -2.0         -0.160289     0.241934  chi2ASP124   \n",
       "34422           -1.9         -0.162234     0.244554  chi2ASP124   \n",
       "35257           -1.8         -0.162673     0.246390  chi2ASP124   \n",
       "36092           -1.7         -0.164085     0.248365  chi2ASP124   \n",
       "36927           -1.6         -0.166679     0.249833  chi2ASP124   \n",
       "37762           -1.5         -0.165492     0.250055  chi2ASP124   \n",
       "38597           -1.4         -0.166177     0.251372  chi2ASP124   \n",
       "39432           -1.3         -0.166813     0.252790  chi2ASP124   \n",
       "40267           -1.2         -0.168596     0.253327  chi2ASP124   \n",
       "41102           -1.1         -0.168376     0.253253  chi2ASP124   \n",
       "41937           -1.0         -0.167596     0.253629  chi2ASP124   \n",
       "42772           -0.9         -0.168284     0.254473  chi2ASP124   \n",
       "43607           -0.8         -0.168681     0.255269  chi2ASP124   \n",
       "44442           -0.7         -0.168659     0.254278  chi2ASP124   \n",
       "45277           -0.6         -0.167805     0.253721  chi2ASP124   \n",
       "46112           -0.5         -0.168598     0.254388  chi2ASP124   \n",
       "46947           -0.4         -0.168514     0.253782  chi2ASP124   \n",
       "47782           -0.3         -0.169290     0.255105  chi2ASP124   \n",
       "48617           -0.2         -0.167913     0.253391  chi2ASP124   \n",
       "49452           -0.1         -0.168289     0.253477  chi2ASP124   \n",
       "\n",
       "       Intersurface flux ResID  \n",
       "187             0.000087   124  \n",
       "1022            0.000109   124  \n",
       "1857            0.000136   124  \n",
       "2692            0.000176   124  \n",
       "3527            0.000221   124  \n",
       "4362            0.000264   124  \n",
       "5197            0.000355   124  \n",
       "6032            0.000433   124  \n",
       "6867            0.000531   124  \n",
       "7702            0.000664   124  \n",
       "8537            0.000852   124  \n",
       "9372            0.001057   124  \n",
       "10207           0.001365   124  \n",
       "11042           0.001648   124  \n",
       "11877           0.001997   124  \n",
       "12712           0.002654   124  \n",
       "13547           0.003308   124  \n",
       "14382           0.004042   124  \n",
       "15217           0.004879   124  \n",
       "16052           0.006036   124  \n",
       "16887           0.007118   124  \n",
       "17722           0.009044   124  \n",
       "18557           0.010714   124  \n",
       "19392           0.012802   124  \n",
       "20227           0.015398   124  \n",
       "21062           0.017399   124  \n",
       "21897           0.020369   124  \n",
       "22732           0.022505   124  \n",
       "23567           0.025461   124  \n",
       "24402           0.028274   124  \n",
       "25237           0.031306   124  \n",
       "26072           0.033125   124  \n",
       "26907           0.035596   124  \n",
       "27742           0.037577   124  \n",
       "28577           0.039232   124  \n",
       "29412           0.040899   124  \n",
       "30247           0.042127   124  \n",
       "31082           0.043224   124  \n",
       "31917           0.043953   124  \n",
       "32752           0.044949   124  \n",
       "33587           0.045528   124  \n",
       "34422           0.045791   124  \n",
       "35257           0.046371   124  \n",
       "36092           0.046761   124  \n",
       "36927           0.046650   124  \n",
       "37762           0.047071   124  \n",
       "38597           0.047269   124  \n",
       "39432           0.047249   124  \n",
       "40267           0.047522   124  \n",
       "41102           0.047493   124  \n",
       "41937           0.047403   124  \n",
       "42772           0.047502   124  \n",
       "43607           0.047862   124  \n",
       "44442           0.047597   124  \n",
       "45277           0.047725   124  \n",
       "46112           0.047828   124  \n",
       "46947           0.047321   124  \n",
       "47782           0.048068   124  \n",
       "48617           0.047311   124  \n",
       "49452           0.047667   124  "
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df[df['File'] == 'chi2ASP124']"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": []
  }
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