Trees       Indices       Help   
2016-3 Schrodinger Python API
Package schrodinger :: Package application :: Package qsite :: Module input :: Class Cut
[hide private]
[frames] | no frames]

Class Cut

object --+
         |
        Cut

A class to handle representation and printing of general qm region cuts.

To avoid having to update individual attributes in the back end, attributes are read-only. To modify attributes, make a new Cut instance with the desired values. The clone method is provided as a convenience method to ease creation of a Cut with modified values.

Instance Methods [hide private]
 
__init__(self, molid=None, chain=None, resnum=None, inscode=None, qmatom=None, mmatom=None, theory='qm')
Initializer for a qmregion cut specification.
 
clone(self, **kwargs)
Create a copy of the current instance, modifying any attributes provided as keywords.
 
_definedAttrs(self)
Return the defined attributes for this cut.
 
header(self)
Return the header definition for this cut 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__

Class Variables [hide private]
  _attrs = [('molid', -9999), ('chain', ''), ('resnum', -9999), ...
Properties [hide private]
  molid
Read-only access to the molid attribute.
  chain
Read-only access to the chain attribute.
  resnum
Read-only access to the resnum attribute.
  inscode
Read-only access to the resnum attribute.
  qmatom
Read-only access to the qmatom attribute.
  mmatom
Read-only access to the mmatom attribute.
  theory
Read-only access to the theory attribute.

Inherited from object: __class__

Method Details [hide private]

__init__(self, molid=None, chain=None, resnum=None, inscode=None, qmatom=None, mmatom=None, theory='qm')
(Constructor)

 

Initializer for a qmregion cut specification.

At least one of molid or qmatom to be defined.

Parameters:
  • molid (int) - A molecule id.
  • chain (str) - A chain id.
  • resnum (int) - A residue number.
  • inscode (str) - An insertion code.
  • qmatom (str) - The name of an atom to place on the quantum mechanical side of the cut.
  • mmatom (str) - The name of an atom to place on the molecular mechanical side of the cut.
  • theory (str) - The theoretical method to use for this cut ("nddo" or "qm" and 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)

Class Variable Details [hide private]

_attrs

Value:
[('molid', -9999),
 ('chain', ''),
 ('resnum', -9999),
 ('inscode', ''),
 ('qmatom', ''),
 ('mmatom', ''),
 ('theory', '')]

Property Details [hide private]

molid

Read-only access to the molid attribute.

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

chain

Read-only access to the chain attribute.

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

resnum

Read-only access to the resnum attribute.

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

inscode

Read-only access to the resnum attribute.

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

qmatom

Read-only access to the qmatom attribute.

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

mmatom

Read-only access to the mmatom attribute.

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

theory

Read-only access to the theory attribute.

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

   Trees       Indices       Help   
2016-3 Schrodinger Python API
Generated by Epydoc 3.0.1 on Wed Aug 3 07:59:53 2016 http://epydoc.sourceforge.net