# -*- coding: utf-8 -*-
"""Control parameters for a MOPAC single-point energy calculation
"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class LewisStructureParameters(seamm.Parameters):
"""The control parameters for creating a structure from SMILES"""
parameters = {
"atom cutoff": {
"default": 30,
"kind": "integer",
"default_units": "",
"enumeration": ("no printing", "unlimited"),
"format_string": "s",
"description": "No printing if more atoms than:",
"help_text": "Limit for system size for printing",
},
"use bonds": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Replace bonds in structure:",
"help_text": "Replace the bonds on the structure.",
},
"adjust charge": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Adjust charge on structure:",
"help_text": "Adjust the charge on the structure.",
},
"ignore errors": {
"default": "no",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "Convert errors to warnings:",
"help_text": "Only warn about errors, do not stop.",
},
"on errors use connectivity": {
"default": "yes",
"kind": "boolean",
"default_units": "",
"enumeration": ("yes", "no"),
"format_string": "s",
"description": "On errors, use connectivity instead:",
"help_text": "Fallback to simple connectivity if Lewis structure fails.",
},
"results": {
"default": {},
"kind": "dictionary",
"default_units": "",
"enumeration": tuple(),
"format_string": "",
"description": "results",
"help_text": "The results to save to variables or in tables.",
},
}
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(
defaults={**LewisStructureParameters.parameters, **defaults}, data=data
)
