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+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# Anatomy of a multi-fluid model load\n",
+ "\n",
+ "Peering into the innards of teqp"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 51,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import timeit, json\n",
+ "import pandas\n",
+ "import numpy as np\n",
+ "import teqp"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Pure fluid loading"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 52,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "9 ms ± 422 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
+ ]
+ }
+ ],
+ "source": [
+ "# By default teqp looks for fluids relative to the set of fluids in ROOT/dev/fluids\n",
+ "# The name (case-sensitive) should match the .json file, without the json extension.\n",
+ "%timeit model = teqp.build_multifluid_model([\"Methane\", \"Ethane\"], teqp.get_datapath())"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 53,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "82.3 ms ± 431 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
+ ]
+ }
+ ],
+ "source": [
+ "# And if you provide valid aliases, alias lookup will be used to resolve the name\n",
+ "# But beware, this is rather a lot slower than the above because all fluid files need to be read\n",
+ "# in to build the alias map\n",
+ "%timeit model = teqp.build_multifluid_model([\"n-C1H4\", \"n-C3H8\"], teqp.get_datapath())"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "So, how to make it faster? Only do it once and cache"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 54,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "71.1 ms ± 226 µs per loop (mean ± std. dev. of 7 runs, 10 loops each)\n"
+ ]
+ },
+ {
+ "data": {
+ "text/plain": [
+ "dict"
+ ]
+ },
+ "execution_count": 54,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "# Here is the set of possible aliases to absolute paths of files\n",
+ "# Building this map takes a little while (somewhat faster in C++) due to all the file reads\n",
+ "# If you know your files will not change, good idea to build this alias map yourself.\n",
+ "%timeit aliasmap = teqp.build_alias_map(teqp.get_datapath())\n",
+ "type(aliasmap)"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 55,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "8.93 ms ± 203 µs per loop (mean ± std. dev. of 7 runs, 100 loops each)\n"
+ ]
+ }
+ ],
+ "source": [
+ "# Then load the absolute paths from the alias map, \n",
+ "# which will guarantee that you hit exactly what you were looking for,\n",
+ "# resolving aliases as needed\n",
+ "identifiers = [aliasmap[n] for n in [\"Methane\", \"Ethane\"]]\n",
+ "%timeit model = teqp.build_multifluid_model(identifiers, teqp.get_datapath())"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "At some point soon teqp will support in-memory loading of JSON data for the pure components, without requiring reads from the operating system"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Mixture model loading"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 62,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "# Load the default JSON for the binary interaction parameters\n",
+ "BIP = json.load(open(teqp.get_datapath()+'/dev/mixtures/mixture_binary_pairs.json'))"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 63,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "{'BibTeX': 'Kunz-JCED-2012',\n",
+ " 'CAS1': '74-82-8',\n",
+ " 'CAS2': '74-84-0',\n",
+ " 'F': 1.0,\n",
+ " 'Name1': 'Methane',\n",
+ " 'Name2': 'Ethane',\n",
+ " 'betaT': 0.996336508,\n",
+ " 'betaV': 0.997547866,\n",
+ " 'function': 'Methane-Ethane',\n",
+ " 'gammaT': 1.049707697,\n",
+ " 'gammaV': 1.006617867}"
+ ]
+ },
+ "execution_count": 63,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "# You can obtain interaction parameters either by pairs of names, where name is the name that teqp uses, the [\"INFO\"][\"NAME\"] field\n",
+ "params, swap_needed = teqp.get_BIPdep(BIP, ['Methane','Ethane'])\n",
+ "params"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 64,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/plain": [
+ "{'BibTeX': 'Kunz-JCED-2012',\n",
+ " 'CAS1': '74-82-8',\n",
+ " 'CAS2': '74-84-0',\n",
+ " 'F': 1.0,\n",
+ " 'Name1': 'Methane',\n",
+ " 'Name2': 'Ethane',\n",
+ " 'betaT': 0.996336508,\n",
+ " 'betaV': 0.997547866,\n",
+ " 'function': 'Methane-Ethane',\n",
+ " 'gammaT': 1.049707697,\n",
+ " 'gammaV': 1.006617867}"
+ ]
+ },
+ "execution_count": 64,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "# Or also by CAS#\n",
+ "params, swap_needed = teqp.get_BIPdep(BIP, ['74-82-8','74-84-0'])\n",
+ "params"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 48,
+ "metadata": {},
+ "outputs": [
+ {
+ "ename": "ValueError",
+ "evalue": "Can't match the binary pair for: 74-82-8/Ethane",
+ "output_type": "error",
+ "traceback": [
+ "\u001b[1;31m---------------------------------------------------------------------------\u001b[0m",
+ "\u001b[1;31mValueError\u001b[0m Traceback (most recent call last)",
+ "\u001b[1;32m<ipython-input-48-cb81a483843f>\u001b[0m in \u001b[0;36m<module>\u001b[1;34m\u001b[0m\n\u001b[0;32m 1\u001b[0m \u001b[1;31m# But mixing is not allowed\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[1;32m----> 2\u001b[1;33m \u001b[0mparams\u001b[0m\u001b[1;33m,\u001b[0m \u001b[0mswap_needed\u001b[0m \u001b[1;33m=\u001b[0m \u001b[0mteqp\u001b[0m\u001b[1;33m.\u001b[0m\u001b[0mget_BIPdep\u001b[0m\u001b[1;33m(\u001b[0m\u001b[0mBIP\u001b[0m\u001b[1;33m,\u001b[0m \u001b[1;33m[\u001b[0m\u001b[1;34m'74-82-8'\u001b[0m\u001b[1;33m,\u001b[0m\u001b[1;34m'Ethane'\u001b[0m\u001b[1;33m]\u001b[0m\u001b[1;33m)\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n\u001b[0m\u001b[0;32m 3\u001b[0m \u001b[0mparams\u001b[0m\u001b[1;33m\u001b[0m\u001b[1;33m\u001b[0m\u001b[0m\n",
+ "\u001b[1;31mValueError\u001b[0m: Can't match the binary pair for: 74-82-8/Ethane"
+ ]
+ }
+ ],
+ "source": [
+ "# But mixing is not allowed\n",
+ "params, swap_needed = teqp.get_BIPdep(BIP, ['74-82-8','Ethane'])\n",
+ "params"
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.8.5"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}