Package schrodinger :: Package application :: Package qsite :: Module input :: Class HydrogenCap
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Class HydrogenCap

A class to handle representation and printing of hydrogen caps for the qm region.

Instance Methods [hide private]
 
__init__(self, qm=None, mm=None, distance=0.0, theory=QM)
Initialize the hydrogen cap.
 
qm(self)
Read-only access to the _qm attribute.
 
mm(self)
Read-only access to the _mm attribute.
 
theory(self)
Read-only access to the _theory attribute.
 
distance(self)
Read-only access to the distance attribute.
 
clone(self, **kwargs)
Create a copy of the current instance, modifying any attributes provided as keywords.
 
header(self)
Return the header definition for this hydrogen cap that would be used in the QSite input file's &qmregion section.
 
__str__(self)
 
__repr__(self)
Method Details [hide private]

__init__(self, qm=None, mm=None, distance=0.0, theory=QM)
(Constructor)

 

Initialize the hydrogen cap. A quantum mechanical atom and molecular mechanical atom must always be specified.

Parameters:
  • qm (str) - The name of the quantum mechanical atom.
  • mm (str) - The name of the molecular mechanical atom.
  • distance (float) - The hydrogen cap distance.
  • theory (str) - The theoretical model to use for the QM atom (Either "nddo" or "qm", case-insensitive)

qm(self)

 

Read-only access to the _qm attribute.

Decorators:
  • @property

mm(self)

 

Read-only access to the _mm attribute.

Decorators:
  • @property

theory(self)

 

Read-only access to the _theory attribute.

Decorators:
  • @property

distance(self)

 

Read-only access to the distance attribute.

Decorators:
  • @property