Package schrodinger :: Package application :: Package qsite :: Module output :: Class QSiteOutput

Class QSiteOutput

                object --+    
                         |    
jaguar.output.JaguarOutput --+
                             |
                            QSiteOutput

A class to hold output information from a QSite run.

Nested Classes

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_results_class
A class for holding results for a specific geometry.

_text_parser_class
A subclass of the Jaguar output text parser that adds QSite specific parsing.

Instance Methods

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Inherited from jaguar.output.JaguarOutput: __del__, __eq__, __getattr__, __init__, __ne__, diff, getDuration, getIrcStep, getScanStep, getStructure, getStructures, write, writeGrd

Inherited from jaguar.output.JaguarOutput (private): _defaultStructureProperties, _getRestart

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

Class Variables

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_attributes = JaguarOutput._attributes+ [_Attribute("ffld", "f...

Inherited from jaguar.output.JaguarOutput: OK, SPLAT, UNKNOWN, __doc__, mol_weight_precision

Properties

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Inherited from jaguar.output.JaguarOutput: duration, irc_step, restart, scan_step

Inherited from object: __class__

Class Variable Details

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_attributes

Value:

JaguarOutput._attributes+ [_Attribute("ffld", "force field", "string")
, _Attribute("nb_cutoff", "neighbor list cutoff distance", "float"), _
Attribute("nb_update", "neighbor list update frequency", "int"), _Attr
ibute("total_atoms", "total number of atoms", "int"), _Attribute("jagu
ar_atoms", "number of Jaguar atoms", "int"), _Attribute("qm_atoms", "n
umber of QM atoms", "int"), _Attribute("nddo_atoms", "number of NDDO a
toms", "int"), _Attribute("nhcaps", "number of hydrogen caps", "int"),
 _Attribute("nddo_hcaps", "number of NDDO hydrogen caps", "int"), _Att
...