#! /usr/bin/env ccp4-python
#
#     Copyright (C) 2005 Ronan Keegan
#
#     This code is distributed under the terms and conditions of the
#     CCP4 Program Suite Licence Agreement as a CCP4 Application.
#     A copy of the CCP4 licence can be obtained by writing to the
#     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
#
#
#
# Ronan Keegan 20.02.15

import string, os, sys

def makeDict(search_dir):

    # Make the MR results dictionary

    # initialise the dictionaires for holding program results
    score_dict=dict([])
    score_dict["Search_directory"]    = search_dir
    score_dict["Job_directory"]       = None
    score_dict["Solution_Type"]       = None
    score_dict["SearchModel_filename"]= None
    score_dict["SearchModel_name"]    = None
    score_dict["STATUS"]              = None

    score_dict["PHASER_LLG"]         = None
    score_dict["PHASER_TFZ"]         = None
    score_dict["PHASER_RFZ"]         = None
    score_dict["PHASER_time"]        = None
    score_dict["PHASER_killed"]      = None
    score_dict["PHASER_pdbout"]      = None
    score_dict["PHASER_mtzout"]      = None
    score_dict["PHASER_logfile"]     = None
    score_dict["PHASER_version"]     = None
    score_dict["PHASER_error"]       = None

    score_dict["MOLREP_score"]       = None
    score_dict["MOLREP_time"]        = None
    score_dict["MOLREP_pdbout"]      = None
    score_dict["MOLREP_logfile"]     = None
    score_dict["MOLREP_version"]     = None

    score_dict["final_Rfact"]        = None
    score_dict["final_Rfree"]        = None
    score_dict["REFMAC_pdbout"]      = None
    score_dict["REFMAC_mtzout"]      = None
    score_dict["REFMAC_logfile"]     = None
    score_dict["REFMAC_version"]     = None

    score_dict["BUCC_final_Rfact"]   = None
    score_dict["BUCC_final_Rfree"]   = None
    score_dict["BUCC_pdbout"]        = None
    score_dict["BUCC_mtzout"]        = None
    score_dict["BUCC_logfile"]       = None
    score_dict["BUCC_version"]       = None

    score_dict["ARP_final_Rfact"]    = None
    score_dict["ARP_final_Rfree"]    = None
    score_dict["ARP_pdbout"]         = None
    score_dict["ARP_mtzout"]         = None
    score_dict["ARP_logfile"]        = None
    score_dict["ARP_version"]        = None

    score_dict["SHELXE_CC"]          = None
    score_dict["SHELXE_ACL"]         = None
    score_dict["SHELXE_MCL"]         = None
    score_dict["SHELXE_NC"]          = None

    score_dict["SHELXE_wMPE"]        = None
    score_dict["SHELXE_os"]          = None
    score_dict["SHELXE_time"]        = None
    score_dict["SHELXE_pdbout"]      = None
    score_dict["SHELXE_phsout"]      = None
    score_dict["SHELXE_mtzout"]      = None
    score_dict["SHELXE_logfile"]     = None
    score_dict["SHELXE_version"]     = None

    score_dict["SXRBUCC_version"]    = None
    score_dict["SXRBUCC_final_Rfact"]= None
    score_dict["SXRBUCC_final_Rfree"]= None
    score_dict["SXRBUCC_pdbout"]     = None
    score_dict["SXRBUCC_mtzout"]     = None
    score_dict["SXRBUCC_logfile"]    = None

    score_dict["SXRARP_version"]     = None
    score_dict["SXRARP_final_Rfact"] = None
    score_dict["SXRARP_final_Rfree"] = None
    score_dict["SXRARP_pdbout"]      = None
    score_dict["SXRARP_mtzout"]      = None
    score_dict["SXRARP_logfile"]     = None

    # One dict per MR job - need to copy or else they are both the same object and get updated together
    mr_dict=dict([])
    mr_dict["MOLREP"]=score_dict
    mr_dict["PHASER"]=score_dict.copy()

    return mr_dict

def makeSearchDict(search_dir):

    # Make the MR model search dictionary

    # Iniitalise the search match dictionary 
    match_dict=dict([])
    match_dict["model_name"] = None
    match_dict["model_description"] = None
    match_dict["model_preparation"] = None
    match_dict["model_PDBcode"] = None
    match_dict["model_ChainID"] = None

    search_dict=dict([])
    search_dict["Target_sequence"] = None
    search_dict["Target_mtzfile"] = None
    search_dict["Target_nau"] = None
    search_dict["Target_nresidues"] = None
    search_dict["Target_solvent"] = None
    search_dict["Target_resolution"] = None
    search_dict["Target_molecular_weight"] = None
    search_dict["MR_PROGRAM_LIST"] = None
    search_dict["Sequence_align_list"] = None
    search_dict["Search_directory"]    = search_dir
    search_dict["MODELS"]=match_dict

    return search_dict