Changeset 1653 in rotdif for bin/run_rotdif_elmdock.py


Ignore:
Timestamp:
Feb 18, 2019, 9:13:23 PM (3 years ago)
Author:
yuexi
Message:

subfolder

File:
1 edited

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  • bin/run_rotdif_elmdock.py

    r1647 r1653  
    11#!/usr/bin/python
    22import os
     3from os.path import join
    34import glob
    45import re
     
    2526from math import exp, expm1, log10, log, log1p
    2627from subprocess import Popen, PIPE, STDOUT
     28import shutil
    2729
    2830def message_box(text,icon):
     
    4648    return
    4749
    48 def rotdif(in_dock):
     50def rotdif(in_dock,new_relax,new_pdb,sub_dir):
    4951    output_res = {}
    5052    json_variables = " "
     
    5254    argv_io_string = StringIO(sys.argv[1])
    5355    json_variables = json.load(argv_io_string)
    54     relax_location = json_variables['relax_location']
    55     RelaxStr = relax_location[0]
    56     Relaxfilename = os.path.basename(RelaxStr)
    57     pdb_location   = json_variables['pdb_location']
    58     PdbStr = pdb_location[0]
    59     Pdbfilename = os.path.basename(PdbStr)
     56    #relax_location = json_variables['relax_location']
     57    #shutil.move(new_relax,join(sub_dir,new_relax))
     58    #RelaxStr = join(sub_dir,new_relax)
     59    Relaxfilename = os.path.basename(new_relax)
     60
     61    #pdb_location   = json_variables['pdb_location']
     62    #shutil.move(new_pdb,join(sub_dir,new_pdb))
     63    #PdbStr = join(sub_dir,new_pdb)
     64    Pdbfilename = os.path.basename(new_pdb)
     65    #os.chdir(sub_dir)
    6066## UDP messaging ##################################################
    6167    UDP_IP = json_variables['_udphost']
     
    155161    output_res[ 'progress_output' ] = str(1.0)
    156162    output_res[ 'progress_text' ] =  'ELMDOCK calculation progress: ' + '100%'
    157     return output_res, base_dir, dyna_flag, elm_flag, elmdock_flag
     163    return output_res, base_dir, dyna_flag, elm_flag, elmdock_flag,Relaxfilename
    158164
    159165def clean_up():
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