alkylsilane.ipynb

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      "'writeandexecute' magic loaded.\n"
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    "%load_ext ipyext.writeandexecute"
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    "%%writeandexecute -i alkylsilane alkylsilane.py\n",
    "import mbuild as mb\n",
    "\n",
    "from mbuild.examples.alkane.alkane import Alkane\n",
    "from mbuild.lib.moieties import Silane\n",
    "\n",
    "\n",
    "class AlkylSilane(mb.Compound):\n",
    "    \"\"\"A silane functionalized alkane chain with one Port. \"\"\"\n",
    "    def __init__(self, chain_length):\n",
    "        super(AlkylSilane, self).__init__()\n",
    "\n",
    "        alkane = Alkane(chain_length, cap_end=False)\n",
    "        self.add(alkane, 'alkane')\n",
    "        silane = Silane()\n",
    "        self.add(silane, 'silane')\n",
    "        mb.equivalence_transform(self['alkane'], self['alkane']['down'], self['silane']['up'])\n",
    "\n",
    "        # Hoist silane port to AlkylSilane level.\n",
    "        self.add(silane['down'], 'down', containment=False)"
   ]
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     "text": [
      "<AlkylSilane 36 particles, non-periodic, 35 bonds, id: 4365160856>\n"
     ]
    }
   ],
   "source": [
    "alkyl_silane = AlkylSilane(10)\n",
    "print(alkyl_silane)\n",
    "alkyl_silane.visualize()"
   ]
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