schrodinger.application.desmond.measurement module¶
A class for simple arithmetic with uncertainty.
Copyright Schrodinger, LLC. All rights reserved.
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class
schrodinger.application.desmond.measurement.
Measurement
(value, uncertainty=nan)¶ Bases:
object
Basic method for uncertainty propagation: Say we have a few measurements: x1, x2, x3, …, and they each has a uncertainty: d1, d2, d3, …, respectively. Now we have a function: f( x1, x2, x3, … ), we want to get the value of this function with given measurements x1, x2, x3, … and also the uncertainty of the result of f. A way to do this is the following:
We need to get the contribution to the uncertainty of f result due to each measurement: fd1, fd2, fd3, … This can be given by the following equations:
fd1 = df / dx1 * d1 fd2 = df / dx2 * d2 fd3 = df / dx3 * d3 …
where `df / dx1’ is a partial derivative of f with respect to x1.
- With fd1, fd2, fd3, …, we can get the uncertainty of f using this equation:
fd = math.sqrt( fd1 * fd1 + fd2 * fd2 + fd3 * fd3 + … )
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__init__
(value, uncertainty=nan)¶
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__repr__
()¶
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__eq__
(rhs)¶ Return self==value.
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__str__
()¶
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__float__
()¶
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__int__
()¶
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__tuple__
()¶
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__add__
(rhs)¶
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__radd__
(lhs)¶
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__sub__
(rhs)¶
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__rsub__
(lhs)¶
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__neg__
()¶
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__pos__
()¶
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__abs__
()¶
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__mul__
(rhs)¶
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__rmul__
(lhs)¶
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__div__
(rhs)¶
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__rdiv__
(lhs)¶
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__truediv__
(rhs)¶
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to_string
(num_digits)¶ Convert
Measurement
to string with givennum_digits
decimal places
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classmethod
from_string
(s)¶ Convert string (e.g: “5.0+-0.3”) to
Measurement
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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.desmond.measurement', '__doc__': "\n Basic method for uncertainty propagation:\n Say we have a few measurements: x1, x2, x3, ..., and they each has a uncertainty: d1, d2, d3, ..., respectively.\n Now we have a function: f( x1, x2, x3, ... ), we want to get the value of this function with given measurements x1, x2, x3,\n ... and also the uncertainty of the result of f.\n A way to do this is the following:\n 1. We need to get the contribution to the uncertainty of f result due to each measurement: fd1, fd2, fd3, ...\n This can be given by the following equations:\n fd1 = df / dx1 * d1\n fd2 = df / dx2 * d2\n fd3 = df / dx3 * d3\n ...\n where `df / dx1' is a partial derivative of f with respect to x1.\n 2. With fd1, fd2, fd3, ..., we can get the uncertainty of f using this equation:\n fd = math.sqrt( fd1 * fd1 + fd2 * fd2 + fd3 * fd3 + ... )\n ", '__init__': <function Measurement.__init__>, '__repr__': <function Measurement.__repr__>, '__eq__': <function Measurement.__eq__>, '__str__': <function Measurement.__str__>, '__float__': <function Measurement.__float__>, '__int__': <function Measurement.__int__>, '__tuple__': <function Measurement.__tuple__>, '__add__': <function Measurement.__add__>, '__radd__': <function Measurement.__radd__>, '__sub__': <function Measurement.__sub__>, '__rsub__': <function Measurement.__rsub__>, '__neg__': <function Measurement.__neg__>, '__pos__': <function Measurement.__pos__>, '__abs__': <function Measurement.__abs__>, '__mul__': <function Measurement.__mul__>, '__rmul__': <function Measurement.__rmul__>, '__div__': <function Measurement.__div__>, '__rdiv__': <function Measurement.__rdiv__>, '__truediv__': <function Measurement.__truediv__>, 'to_string': <function Measurement.to_string>, 'from_string': <classmethod object>, '__dict__': <attribute '__dict__' of 'Measurement' objects>, '__weakref__': <attribute '__weakref__' of 'Measurement' 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.desmond.measurement'¶
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__ne__
¶ Return self!=value.
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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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__setattr__
¶ Implement setattr(self, name, value).
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__sizeof__
() → int¶ size of object in memory, in bytes
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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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schrodinger.application.desmond.measurement.
string2measurement
(s)¶ Convert string (e.g: “5.0+-0.3”) to
Measurement
This method is deprecated in favor of Measurement.from_string