{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Part 2 - Core Query Builder Functions"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from mdf_forge.forge import Forge"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "mdf = Forge()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Query builders"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### match_field\n",
    "Forge has many helper functions to make constructing queries easier. The simplest of the helpers is `match_field()`.\n",
    "\n",
    "To use `match_field()`, provide it with the field and value to match on."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdf_forge.forge.Forge at 0x7f26257f1630>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mdf.match_field(\"material.elements\", \"Al\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "You can use `match_field()` as many times as you like to add more fields and values. (This applies to all of the query builder helpers.)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdf_forge.forge.Forge at 0x7f26257f1630>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mdf.match_field(\"mdf.source_name\", \"oqmd*\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Once you're done adding fields, use the `search()` method to execute your search. You don't need to specify the `advanced` argument; when using the query builder functions it is always set to `True`.\n",
    "\n",
    "After you execute a search, the query is cleared from memory."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'crystal_structure': {'cross_reference': {'icsd': 43492},\n",
       "  'number_of_atoms': 1,\n",
       "  'space_group_number': 225,\n",
       "  'volume': 16.4826},\n",
       " 'dft': {'converged': True,\n",
       "  'cutoff_energy': 520.0,\n",
       "  'exchange_correlation_functional': 'PBE'},\n",
       " 'files': [{'data_type': 'ASCII text, with very long lines, with no line terminators',\n",
       "   'filename': '17.json',\n",
       "   'globus': 'globus://e38ee745-6d04-11e5-ba46-22000b92c6ec/MDF/mdf_connect/prod/data/oqmd_v13/17.json',\n",
       "   'length': 11769,\n",
       "   'mime_type': 'text/plain',\n",
       "   'sha512': '153783912c0dacf4d21f5d452a0568c39e4d175ca701d7fe49fd7a6fb8208dd986f167ee4b88534fb475c6cd30842c71cf4f00b9594ef94e888f7c79a182dbb7',\n",
       "   'url': 'https://e38ee745-6d04-11e5-ba46-22000b92c6ec.e.globus.org/MDF/mdf_connect/prod/data/oqmd_v13/17.json'}],\n",
       " 'material': {'composition': 'Al1', 'elements': ['Al']},\n",
       " 'mdf': {'ingest_date': '2018-11-09T19:44:43.687681Z',\n",
       "  'mdf_id': '5be5e6632ef388650e01442b',\n",
       "  'parent_id': '5be5e3ab2ef388650efd6704',\n",
       "  'resource_type': 'record',\n",
       "  'scroll_id': 253222,\n",
       "  'source_id': 'oqmd_v13',\n",
       "  'source_name': 'oqmd',\n",
       "  'version': 13},\n",
       " 'oqmd': {'band_gap': {'units': 'eV', 'value': 0.0},\n",
       "  'configuration': 'static',\n",
       "  'delta_e': {'units': 'eV/atom', 'value': 0.000788779999999711},\n",
       "  'magnetic_moment': {'units': 'bohr/atom'},\n",
       "  'stability': {'units': 'eV/atom', 'value': 0.00157755999999942},\n",
       "  'total_energy': {'units': 'eV/atom', 'value': -3.74495068},\n",
       "  'volume_pa': {'units': 'angstrom^3/atom', 'value': 16.4826}}}"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res = mdf.search(limit=10)\n",
    "res[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### exclude_field\n",
    "`exclude_field()` is the opposite of `match_field()`; it excludes results with the specified value."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdf_forge.forge.Forge at 0x7f26257f1630>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mdf.exclude_field(\"material.elements\", \"Cu\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "You can chain calls together if you want."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<mdf_forge.forge.Forge at 0x7f26257f1630>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mdf.exclude_field(\"mdf.source_name\", \"sluschi\").match_field(\"material.elements\", \"Al\").exclude_field(\"mdf.source_name\", \"oqmd\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "{'cip': {'bv': '79.0',\n",
       "  'energy': '-3.36',\n",
       "  'forcefield': 'Al99.eam.alloy',\n",
       "  'gv': '29.4',\n",
       "  'mpid': 'mp-134',\n",
       "  'totenergy': '-107.52'},\n",
       " 'files': [{'data_type': 'ASCII text, with very long lines, with no line terminators',\n",
       "   'filename': 'classical_interatomic_potentials.json',\n",
       "   'globus': 'globus://e38ee745-6d04-11e5-ba46-22000b92c6ec/MDF/mdf_connect/prod/data/cip_v1/classical_interatomic_potentials.json',\n",
       "   'length': 1841203,\n",
       "   'mime_type': 'text/plain',\n",
       "   'sha512': '96635ee0c15d1d0187b18805653a02b1a6dfa5648db82153467045de18adcc08c753e2897d2b48a78a2167a442219e9aeff6b1103732c2158facac8fa4911b33',\n",
       "   'url': 'https://e38ee745-6d04-11e5-ba46-22000b92c6ec.e.globus.org/MDF/mdf_connect/prod/data/cip_v1/classical_interatomic_potentials.json'}],\n",
       " 'material': {'composition': 'Al32', 'elements': ['Al']},\n",
       " 'mdf': {'ingest_date': '2018-10-29T17:47:57.468388Z',\n",
       "  'mdf_id': '5bd747cf2ef3880b0f213904',\n",
       "  'parent_id': '5bd747cd2ef3880b0f2135d1',\n",
       "  'resource_type': 'record',\n",
       "  'scroll_id': 819,\n",
       "  'source_id': 'cip_v1',\n",
       "  'source_name': 'cip',\n",
       "  'version': 1}}"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "res = mdf.search(limit=10)\n",
    "res[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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