#!/usr/bin/env python

print "importing rosetta"

from rosetta import *

import time, sys, os, csv

opts = [ 'app', '-database', os.path.abspath( os.environ['PYROSETTA_DATABASE'] ), '-mute', 'all', '-ignore_unrecognized_res', '-extra_res_cen', '/home/svensken/octathorp/molfiles/1WM1_PTB.cen.params', '-extra_res_fa', '/home/svensken/octathorp/molfiles/1WM1_PTB.fa.params' ]

args = utility.vector1_string()

args.extend( opts )

core.init( args )

this_directory = os.path.basename( os.getcwd() )

if not this_directory.isdigit():

sys.exit(1)

# dirtiest way to make sure we're in a dock output dir

# run from wrapper script

cr = csv.reader(open('energies.sc','rb'))

# = [ (-63.3, 'manual_0.pdb), (...)]

all_cst_scores = [(float(row[0]),row[2]) for row in cr]

all_cst_scores.sort()

lowest_energy_filename = all_cst_scores[0][1]

rmsd_ref_pose = Pose()

pose_from_pdb( rmsd_ref_pose, os.path.basename(lowest_energy_filename) )

# why does cr empty itself upon first call?

cr = csv.reader(open('energies.sc','rb'))

for row in cr:

cen_score_with_cst = row[0]

cen_score_without_cst = row[1]

filename = row[2]

this_pdb = os.path.join( this_directory, filename )

pose = Pose()

pose_from_pdb( pose, os.path.basename(filename) )

# RMSD

rmsd = CA_rmsd( rmsd_ref_pose, pose )

with open('rmsds_energies.sc', 'a') as csv:

linetowrite = str(rmsd)+','+cen_score_with_cst+','+cen_score_without_cst+','+filename

csv.write( linetowrite + '\n' )