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2016-3 Schrodinger Python API
Package schrodinger :: Package application :: Package qsite :: Module input :: Class HydrogenCap
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Class HydrogenCap

object --+
         |
        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.
 
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)
str(x)
 
__repr__(self)
repr(x)

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

Properties [hide private]
  qm
Read-only access to the _qm attribute.
  mm
Read-only access to the _mm attribute.
  theory
Read-only access to the _theory attribute.
  distance
Read-only access to the distance attribute.

Inherited from object: __class__

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)
Overrides: object.__init__

__str__(self)
(Informal representation operator)

 

str(x)

Overrides: object.__str__
(inherited documentation)

__repr__(self)
(Representation operator)

 

repr(x)

Overrides: object.__repr__
(inherited documentation)

Property Details [hide private]

qm

Read-only access to the _qm attribute.

Get Method:
unreachable.qm(self) - Read-only access to the _qm attribute.

mm

Read-only access to the _mm attribute.

Get Method:
unreachable.mm(self) - Read-only access to the _mm attribute.

theory

Read-only access to the _theory attribute.

Get Method:
unreachable.theory(self) - Read-only access to the _theory attribute.

distance

Read-only access to the distance attribute.

Get Method:
unreachable.distance(self) - Read-only access to the distance attribute.

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2016-3 Schrodinger Python API
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