schrodinger.application.jaguar.scan module¶
Support functions and classes for Jaguar scans.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.jaguar.scan.
Scan
(var_name, initial=None, final=None, steps=None, step_size=None, at_values=None)¶ Bases:
object
A class for storing information about geometry scan variables.
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precision
= 0.001¶
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__init__
(var_name, initial=None, final=None, steps=None, step_size=None, at_values=None)¶ This constructor can be used for two different types of scans - regular and irregular. For regular scans, the ‘initial’ argument must be specified along with two out of the three arguments ‘final,’ ‘steps,’ or ‘step_size.’ For irregular scans, the only argument that should be specified is ‘at_values.’
Attributes
- var_name (str)
- The name of the variable the scan is based on.
- initial (float)
- The starting point for a scan.
- final (float)
- The final point for a scan.
- steps (float)
- The number of steps in the scan
- step_size (float)
- The step size of a regular scan.
- at_values (sequence of floats)
- Specific values at which a
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final
¶ final scan value
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initial
¶ initial scan value
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steps
¶ number of steps in the scan
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step_size
¶ step size (None for ‘at values’ scans)
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at_values
¶ an array of the scan values for ‘at values’ scans
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__eq__
(other)¶ Equality comparison only looks at numeric quantities, not the variable name.
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__ne__
(other)¶ Return self!=value.
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static
parse
(zvarstring)¶ Parse a scan definition string and return a Scan object.
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__class__
¶ alias of
builtins.type
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__delattr__
¶ Implement delattr(self, name).
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__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.scan', '__doc__': '\n A class for storing information about geometry scan variables.\n\n ', 'precision': 0.001, '__init__': <function Scan.__init__>, '_getFinal': <function Scan._getFinal>, 'final': <property object>, '_getInitial': <function Scan._getInitial>, 'initial': <property object>, '_getSteps': <function Scan._getSteps>, 'steps': <property object>, '_getStepSize': <function Scan._getStepSize>, 'step_size': <property object>, '_getAtValues': <function Scan._getAtValues>, 'at_values': <property object>, '__eq__': <function Scan.__eq__>, '__ne__': <function Scan.__ne__>, 'parse': <staticmethod object>, '__dict__': <attribute '__dict__' of 'Scan' objects>, '__weakref__': <attribute '__weakref__' of 'Scan' objects>, '__hash__': None})¶
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__dir__
() → list¶ default dir() implementation
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__format__
()¶ default object formatter
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__ge__
¶ Return self>=value.
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__getattribute__
¶ Return getattr(self, name).
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__gt__
¶ Return self>value.
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__hash__
= None¶
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__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
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__le__
¶ Return self<=value.
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__lt__
¶ Return self<value.
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__module__
= 'schrodinger.application.jaguar.scan'¶
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__new__
()¶ Create and return a new object. See help(type) for accurate signature.
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__reduce__
()¶ helper for pickle
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__reduce_ex__
()¶ helper for pickle
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__repr__
¶ Return repr(self).
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__setattr__
¶ Implement setattr(self, name, value).
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__sizeof__
() → int¶ size of object in memory, in bytes
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__str__
¶ Return str(self).
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__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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__weakref__
¶ list of weak references to the object (if defined)
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