schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util module¶
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
read_table
(dir, pattern)¶
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
parse_json
(f)¶ Read a JSON file f and return the parsed object. Note: Comments are allowed in this JSON file, but only simple parsing is done. That is, anything between a # and the end of line is considered a comment. This code is not smart enough to understand quoted or escaped #. Note that comments are not allowed in the JSON format.
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
assign_setup
(param_list, nk, allowMultiTerm=False)¶
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
assign_bonded_params
(param_list, atom_list, term_list, not_found, btype=0, allowMultiTerm=False)¶ Return list with parameters assigned for each force field term. For example: out_stretch_list = assign_bonded_params(stretch, atom_list, bond_list)
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
assign
(match_me, param_dict, param_regex)¶ match_me = list to be matched
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schrodinger.application.desmond.packages.viparr1.viparr.viparr_plugins_util.
assign_phased
(match_me, param_dict, param_regex)¶ match_me = list to be matched