Package schrodinger :: Package application :: Package matsci :: Package espresso :: Module qeinput :: Class BoundaryType
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Class BoundaryType

 object --+    
          |    
GenericType --+
              |
             BoundaryType

Class to generate QE input XML section related to boundary conditions type.

Instance Methods [hide private]
str
_validateAssumeIsolated(self, assume_isolated)
Validate and return assume_isolated type.
str
__str__(self)
Return XML.

Inherited from GenericType: __init__, updateWithData

Inherited from GenericType (private): _cleanData

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __subclasshook__

Class Variables [hide private]
  DEFAULTS = {'assume_isolated': '', 'esm': {'bc': 'bc1', 'efiel...
  ASSUME_ISOLATED_KEY = 'assume_isolated'
  ESM_KEY = 'esm'
Properties [hide private]
EsmType esm
Getter for the esm attribute.

Inherited from object: __class__

Method Details [hide private]

_validateAssumeIsolated(self, assume_isolated)

 

Validate and return assume_isolated type.

Parameters:
  • assume_isolated (str) - Assume isolated type
Returns: str
Assume isolated type
Raises:
  • ValueError - if assume_isolated is invalid

__str__(self)
(Informal representation operator)

 

Return XML.

Returns: str
XML string
Overrides: object.__str__

Class Variable Details [hide private]

DEFAULTS

Value:
{'assume_isolated': '',
 'esm': {'bc': 'bc1', 'efield': 0.0, 'offset': 0.0}}

Property Details [hide private]

esm

Getter for the esm attribute.

Get Method:
unreachable.esm(self) - Getter for the esm attribute.
Set Method:
unreachable.esm(self, data) - Setter for the esm attribute.
Type:
EsmType