# -*- coding: utf-8 -*-
"""Control parameters for a single-point energy (SPE) in LAMMPS"""
import logging
import seamm
logger = logging.getLogger(__name__)
[docs]
class EnergyParameters(seamm.Parameters):
"""The control parameters for Energy dynamics in LAMMPS"""
parameters = {
"results": {
"default": {},
"kind": "dictionary",
"default_units": None,
"enumeration": tuple(),
"format_string": "",
"description": "results",
"help_text": ("The results to save to variables or in " "tables. "),
},
"create tables": {
"default": "yes",
"kind": "boolean",
"default_units": None,
"enumeration": ("yes", "no"),
"format_string": "",
"description": "Create tables as needed:",
"help_text": (
"Whether to create tables as needed for "
"results being saved into tables."
),
},
}
# Rules shared by the dialog and the flowchart builder (see seamm.Parameters).
# The simple conditions are the "applies_when" entries in the parameters of each
# step. The steps that change the cell (Minimization and NPT) apply either a
# pressure or a general stress: a fluid always takes a pressure, and a solid
# takes a pressure or a stress, as 'use_stress' says.
pressure_keys = ()
"""The parameters for the (isotropic) pressure, which apply only when a pressure
rather than a general stress is applied."""
not_implemented = ()
"""Parameters that are defined but not yet implemented, so never apply."""
def _isotropic(self, values):
"""Whether a pressure, rather than a general stress, is applied."""
system_type = values.get("system type", self["system type"].value)
if self._is_expr(system_type) or system_type == "fluid":
return True
use_stress = values.get("use_stress", self["use_stress"].value)
return self._is_expr(use_stress) or use_stress == "isotropic pressure"
[docs]
def applies(self, key, values=None, _seen=None):
"""As seamm.Parameters.applies, plus: the pressure applies only when a
pressure, not a general stress, is applied."""
if values is None:
values = self.current_values()
if key in self.not_implemented:
return False
if not super().applies(key, values, _seen):
return False
if key in self.pressure_keys:
return self._isotropic(values)
return True
[docs]
def not_applicable_reason(self, key, values=None):
"""Why a parameter does not apply, for the builder's messages."""
if values is None:
values = self.current_values()
if key in self.not_implemented:
return "it is not implemented yet"
reason = super().not_applicable_reason(key, values)
if reason:
return reason
if key in self.pressure_keys and not self._isotropic(values):
return (
"a general stress, not a pressure, is applied (it applies when "
"'system type' is 'fluid' or 'use_stress' is 'isotropic pressure')"
)
return ""
def __init__(self, defaults={}, data=None):
"""Initialize the instance, by default from the default
parameters given in the class"""
super().__init__(
defaults={
**EnergyParameters.parameters,
**seamm.standard_parameters.structure_handling_parameters,
**defaults,
},
data=data,
)
# Do any local editing of defaults
tmp = self["system name"]
tmp._data["enumeration"] = ["simulated with {model}", *tmp.enumeration[1:]]
tmp.default = "keep current name"
tmp = self["configuration name"]
tmp._data["enumeration"] = ["simulated with {model}", *tmp.enumeration]
tmp.default = "simulated with {model}"
