Changeset 1647 in rotdif for bin/main_elmdock.py


Ignore:
Timestamp:
Feb 15, 2019, 2:20:23 PM (3 years ago)
Author:
yuexi
Message:

update

File:
1 edited

Legend:

Unmodified
Added
Removed
  • bin/main_elmdock.py

    r1531 r1647  
    4040from save_dock_elmdock import save_dock
    4141from indicator_chain import dock
     42from StringIO import StringIO
    4243
    4344if __name__ == "__main__":
    4445    color_list=[ '#1f77b4','#ff7f0e','#2ca02c','#d62728', '#9467bd',\
    4546'#8c564b', '#e377c2', '#7f7f7f', '#bcbd22','#17becf']
    46     to_dock = dock()
     47    json_variables = " "
     48    InitialDirectoryStr = os.path.abspath(os.path.dirname(sys.argv[0]))
     49    argv_io_string = StringIO(sys.argv[1])
     50    json_variables = json.load(argv_io_string)
     51    relax_location = json_variables['relax_location']
     52    relax_loc = relax_location[0]
     53    to_dock = dock(relax_loc)
    4754    output_res, base_dir, dyna_flag, elm_flag, elmdock_flag = rotdif(to_dock)
    48     exp_keys = exp_plot(color_list, dyna_flag, elm_flag, elmdock_flag)[1]
     55    exp_keys = exp_plot(color_list, dyna_flag, elm_flag, elmdock_flag,relax_loc)[1]
    4956    outputmd_arr_files = []
    5057    log_out = [str(base_dir) + "/" + 'elmdock_log.out']
    51    
    52     #ani_out = [str(base_dir) + "/"+ 'out_ani.py']
    53     #axi_out = [str(base_dir) + "/" + 'out_axial.py']
    54 
    5558    if dyna_flag == True:
    5659        output_res[ 'diso_plot' ] = diso_plot(color_list, exp_keys, to_dock, dyna_flag, elm_flag, elmdock_flag)
     
    6972        dock_pdb = [str(base_dir) + "/" + 'out_dock.pdb']
    7073        output_res[ 'pdb'] = dock_pdb
    71 
     74        view_pdb = str(base_dir) + "/" + 'out_dock.pdb'
     75        output_res['outputpdb'] = { "file" : view_pdb, "script" : "ribbon" }
     76       
     77        #user_pdb = [str(base_dir)+"/"+'diUb_AB.pdb']
    7278    output_res[ 'outputrotdif' ] = log_out
    73     #output_res[ 'ani_out' ] = ani_out
    74     #output_res[ 'axi_out' ] = axi_out
    75     #output_res[ 'exp_plot' ] = exp_plot(color_list, dyna_flag, elm_flag, elmdock_flag)[0]
    76     #output_res[ 'vec_plot' ] = vec_plot()
    77     #output_res[ 'chi2_plot' ] = chi2_plot()
    78     #output_res[ 'plot_2d' ] = plot_2d_3d(color_list, exp_keys)[0]
    79     #output_res[ 'plot_3d' ]  = plot_2d_3d(color_list, exp_keys)[1]
    80     #output_res[ 'iso_plot' ] = iso_plot(color_list,exp_keys, dyna_flag, elm_flag, elmdock_flag)
    81     #output_res[ 'axi_plot' ] = axi_plot(color_list,exp_keys, dyna_flag, elm_flag, elmdock_flag)
    82     #output_res[ 'ani_plot' ] = ani_plot(color_list,exp_keys, dyna_flag, elm_flag, elmdock_flag)
    8379    print (json.dumps(output_res))
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