#!/usr/bin/env python
# :noTabs=true:
# -*- coding: utf-8 -*-

# (c) Copyright Rosetta Commons Member Institutions.
# (c) This file is part of the Rosetta software suite and is made available under license.
# (c) The Rosetta software is developed by the contributing members of the Rosetta Commons.
# (c) For more information, see http://www.rosettacommons.org. Questions about this can be
# (c) addressed to University of Washington CoMotion, email: license@uw.edu.

## @file   LoadPDB.py
## @brief  Serve as example on how to import rosetta, load pdb and as script that create database
## @brief        binaries on windows.
## @author Sergey Lyskov

from __future__ import print_function

import rosetta, pyrosetta
from pyrosetta import *

pyrosetta.init(extra_options = "-constant_seed")  # WARNING: option '-constant_seed' is for testing only! MAKE SURE TO REMOVE IT IN PRODUCTION RUNS!!!!!
import os; os.chdir('.test.output')

print( pyrosetta.version() )

pose = rosetta.core.import_pose.pose_from_file("../test/data/test_in.pdb")

scorefxn = rosetta.core.scoring.get_score_function()
scorefxn(pose)


pose2 = rosetta.core.pose.Pose()
pyrosetta.make_pose_from_sequence(pose2, "ARNDCEQGHILKMFPSTWYV", 'fa_standard')

scorefxn = rosetta.core.scoring.get_score_function()
scorefxn(pose2)


pose3 = Pose()
pyrosetta.make_pose_from_sequence(pose3, "DSEEKFLRRIGRFGYGYGPYE",'centroid')

# Creating standard centroid score function and scoring
scorefxn = rosetta.core.scoring.ScoreFunctionFactory.create_score_function('score3')
scorefxn(pose3)

pose_fs = pyrosetta.pose_from_sequence("DSEEKFLRRIGRFGYGYGPYE")
pose_fs.delete_polymer_residue(2)  # Testing that attached PDB info have right size...


import pyrosetta.toolbox

pyrosetta.toolbox.pose_from_rcsb('1brs')