Module viparr_plugins_util

Functions

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read_table(dir, pattern)

parse_json(f)
Read a JSON file f and return the parsed object.

assign_setup(param_list, nk, allowMultiTerm=False)

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.

assign(match_me, param_dict, param_regex)
match_me = list to be matched

assign_phased(match_me, param_dict, param_regex)
match_me = list to be matched

Variables

[hide private]

__package__ = 'schrodinger.application.desmond.packages.viparr...

Function Details

[hide private]

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.

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)

Variables Details

[hide private]

package

Value:

'schrodinger.application.desmond.packages.viparr1.viparr'