Example rosetta constraint IO.

ConstraintTesting.ipynb

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   "cells": [
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import rosetta\n",
      "rosetta.init()\n",
      "import rosetta.core"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 1
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "from rosetta.utility import ostream\n",
      "import sys"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 2
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "test_pose = rosetta.pose_from_sequence(\"TESTTESTTEST\")"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 3
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "cs = test_pose.constraint_set()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 4
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "cs.show_definition( ostream(sys.stdout), test_pose)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 5
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import rosetta.core.scoring.constraints\n",
      "import rosetta.core.scoring.func\n",
      "from rosetta.core.id import AtomID, DOF_ID, DOF_Type\n",
      "\n",
      "from rosetta.core.scoring.constraints import AtomPairConstraint, DOF_Constraint\n",
      "from rosetta.core.scoring.func import HarmonicFunc"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 6
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "atom_pair = rosetta.core.scoring.constraints.AtomPairConstraint( AtomID(1, 1), AtomID(2, 1), HarmonicFunc(1, 1) )"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 7
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "test_pose.add_constraint( atom_pair )"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "prompt_number": 8,
       "text": [
        "<rosetta.core.scoring.constraints.__constraints_all_at_once_.AtomPairConstraint at 0x45dbc20>"
       ]
      }
     ],
     "prompt_number": 8
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "test_pose.constraint_set().show_definition( ostream(sys.stdout), test_pose )"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "AtomPair  N      1  CA     1 HARMONIC 1 1\n"
       ]
      }
     ],
     "prompt_number": 9
    }
   ],
   "metadata": {}
  }
 ]
}