Parameter
and Parameters
¶
This chapter describes the Parameter
object, which is a key concept of
lmfit.
A Parameter
is the quantity to be optimized in all minimization
problems, replacing the plain floating point number used in the
optimization routines from scipy.optimize
. A Parameter
has
a value that can either be varied in the fit or held at a fixed value, and
can have lower and/or upper bounds placed on the value. It can even have a
value that is constrained by an algebraic expression of other Parameter
values. Since Parameter
objects live outside the core
optimization routines, they can be used in all optimization routines
from scipy.optimize
. By using Parameter
objects instead of
plain variables, the objective function does not have to be modified to
reflect every change of what is varied in the fit, or whether bounds can be
applied. This simplifies the writing of models, allowing general models
that describe the phenomenon and gives the user more flexibility in using
and testing variations of that model.
Whereas a Parameter
expands on an individual floating point
variable, the optimization methods actually still need an ordered group of
floating point variables. In the scipy.optimize
routines this is
required to be a one-dimensional numpy.ndarray. In lmfit, this one-dimensional
array is replaced by a Parameters
object, which works as an
ordered dictionary of Parameter
objects with a few additional
features and methods. That is, while the concept of a Parameter
is central to lmfit, one normally creates and interacts with a
Parameters
instance that contains many Parameter
objects.
For example, the objective functions you write for lmfit will take an
instance of Parameters
as its first argument. A table of
parameter values, bounds, and other attributes can be printed using
Parameters.pretty_print()
.
The Parameter
class¶
- class Parameter(name, value=None, vary=True, min=- inf, max=inf, expr=None, brute_step=None, user_data=None)¶
A Parameter is an object that can be varied in a fit.
It is a central component of lmfit, and all minimization and modeling methods use Parameter objects.
A Parameter has a name attribute, and a scalar floating point value. It also has a vary attribute that describes whether the value should be varied during the minimization. Finite bounds can be placed on the Parameter’s value by setting its min and/or max attributes. A Parameter can also have its value determined by a mathematical expression of other Parameter values held in the expr attribute. Additional attributes include brute_step used as the step size in a brute-force minimization, and user_data reserved exclusively for user’s need.
After a minimization, a Parameter may also gain other attributes, including stderr holding the estimated standard error in the Parameter’s value, and correl, a dictionary of correlation values with other Parameters used in the minimization.
- Parameters
name (str) – Name of the Parameter.
value (float, optional) – Numerical Parameter value.
vary (bool, optional) – Whether the Parameter is varied during a fit (default is True).
min (float, optional) – Lower bound for value (default is
-numpy.inf
, no lower bound).max (float, optional) – Upper bound for value (default is
numpy.inf
, no upper bound).expr (str, optional) – Mathematical expression used to constrain the value during the fit (default is None).
brute_step (float, optional) – Step size for grid points in the brute method (default is None).
user_data (optional) – User-definable extra attribute used for a Parameter (default is None).
- stderr¶
The estimated standard error for the best-fit value.
- Type
float
- correl¶
A dictionary of the correlation with the other fitted Parameters of the form:
{'decay': 0.404, 'phase': -0.020, 'frequency': 0.102}
- Type
dict
See Bounds Implementation for details on the math used to implement the bounds with
min
andmax
.The
expr
attribute can contain a mathematical expression that will be used to compute the value for the Parameter at each step in the fit. See Using Mathematical Constraints for more details and examples of this feature.- set(value=None, vary=None, min=None, max=None, expr=None, brute_step=None)¶
Set or update Parameter attributes.
- Parameters
value (float, optional) – Numerical Parameter value.
vary (bool, optional) – Whether the Parameter is varied during a fit.
min (float, optional) – Lower bound for value. To remove a lower bound you must use
-numpy.inf
.max (float, optional) – Upper bound for value. To remove an upper bound you must use
numpy.inf
.expr (str, optional) – Mathematical expression used to constrain the value during the fit. To remove a constraint you must supply an empty string.
brute_step (float, optional) – Step size for grid points in the brute method. To remove the step size you must use
0
.
Notes
Each argument to set() has a default value of None, which will leave the current value for the attribute unchanged. Thus, to lift a lower or upper bound, passing in None will not work. Instead, you must set these to
-numpy.inf
ornumpy.inf
, as with:par.set(min=None) # leaves lower bound unchanged par.set(min=-numpy.inf) # removes lower bound
Similarly, to clear an expression, pass a blank string, (not None!) as with:
par.set(expr=None) # leaves expression unchanged par.set(expr='') # removes expression
Explicitly setting a value or setting
vary=True
will also clear the expression.Finally, to clear the brute_step size, pass
0
, not None:par.set(brute_step=None) # leaves brute_step unchanged par.set(brute_step=0) # removes brute_step
The Parameters
class¶
- class Parameters(asteval=None, usersyms=None)¶
An ordered dictionary of Parameter objects.
It should contain all Parameter objects that are required to specify a fit model. All minimization and Model fitting routines in lmfit will use exactly one Parameters object, typically given as the first argument to the objective function.
All keys of a Parameters() instance must be strings and valid Python symbol names, so that the name must match
[a-z_][a-z0-9_]*
and cannot be a Python reserved word.All values of a Parameters() instance must be Parameter objects.
A Parameters() instance includes an asteval Interpreter used for evaluation of constrained Parameters.
Parameters() support copying and pickling, and have methods to convert to and from serializations using json strings.
- Parameters
asteval (
asteval.Interpreter
, optional) – Instance of the asteval.Interpreter to use for constraint expressions. If None (default), a new interpreter will be created. Warning: deprecated, use usersyms if possible!usersyms (dict, optional) – Dictionary of symbols to add to the
asteval.Interpreter
(default is None).
- add(name, value=None, vary=True, min=- inf, max=inf, expr=None, brute_step=None)¶
Add a Parameter.
- Parameters
name (str) – Name of parameter. Must match
[a-z_][a-z0-9_]*
and cannot be a Python reserved word.value (float, optional) – Numerical Parameter value, typically the initial value.
vary (bool, optional) – Whether the Parameter is varied during a fit (default is True).
min (float, optional) – Lower bound for value (default is
-numpy.inf
, no lower bound).max (float, optional) – Upper bound for value (default is
numpy.inf
, no upper bound).expr (str, optional) – Mathematical expression used to constrain the value during the fit (default is None).
brute_step (float, optional) – Step size for grid points in the brute method (default is None).
Examples
>>> params = Parameters() >>> params.add('xvar', value=0.50, min=0, max=1) >>> params.add('yvar', expr='1.0 - xvar')
which is equivalent to:
>>> params = Parameters() >>> params['xvar'] = Parameter(name='xvar', value=0.50, min=0, max=1) >>> params['yvar'] = Parameter(name='yvar', expr='1.0 - xvar')
- add_many(*parlist)¶
Add many parameters, using a sequence of tuples.
- Parameters
*parlist (
sequence
oftuple
or Parameter) – A sequence of tuples, or a sequence of Parameter instances. If it is a sequence of tuples, then each tuple must contain at least a name. The order in each tuple must be(name, value, vary, min, max, expr, brute_step)
.
Examples
>>> params = Parameters() # add with tuples: (NAME VALUE VARY MIN MAX EXPR BRUTE_STEP) >>> params.add_many(('amp', 10, True, None, None, None, None), ... ('cen', 4, True, 0.0, None, None, None), ... ('wid', 1, False, None, None, None, None), ... ('frac', 0.5)) # add a sequence of Parameters >>> f = Parameter('par_f', 100) >>> g = Parameter('par_g', 2.) >>> params.add_many(f, g)
- pretty_print(oneline=False, colwidth=8, precision=4, fmt='g', columns=['value', 'min', 'max', 'stderr', 'vary', 'expr', 'brute_step'])¶
Pretty-print of parameters data.
- Parameters
oneline (bool, optional) – If True prints a one-line parameters representation (default is False).
colwidth (int, optional) – Column width for all columns specified in columns (default is 8).
precision (int, optional) – Number of digits to be printed after floating point (default is 4).
fmt ({'g', 'e', 'f'}, optional) – Single-character numeric formatter. Valid values are: ‘g’ floating point and exponential (default), ‘e’ exponential, or ‘f’ floating point.
columns (
list
ofstr
, optional) – List ofParameter
attribute names to print (default is to show all attributes).
- valuesdict()¶
Return an ordered dictionary of parameter values.
- Returns
An ordered dictionary of
name
:value
pairs for each Parameter.- Return type
OrderedDict
- dumps(**kws)¶
Represent Parameters as a JSON string.
- Parameters
**kws (optional) – Keyword arguments that are passed to json.dumps.
- Returns
JSON string representation of Parameters.
- Return type
str
- dump(fp, **kws)¶
Write JSON representation of Parameters to a file-like object.
- Parameters
fp (file-like object) – An open and .write()-supporting file-like object.
**kws (optional) – Keyword arguments that are passed to dumps.
- Returns
Return value from fp.write(): the number of characters written.
- Return type
int
- eval(expr)¶
Evaluate a statement using the asteval Interpreter.
- Parameters
expr (str) – An expression containing parameter names and other symbols recognizable by the asteval Interpreter.
- Returns
The result of evaluating the expression.
- Return type
float
- loads(s, **kws)¶
Load Parameters from a JSON string.
- Parameters
**kws (optional) – Keyword arguments that are passed to json.loads.
- Returns
Updated Parameters from the JSON string.
- Return type
Notes
Current Parameters will be cleared before loading the data from the JSON string.
- load(fp, **kws)¶
Load JSON representation of Parameters from a file-like object.
- Parameters
fp (file-like object) – An open and .read()-supporting file-like object.
**kws (optional) – Keyword arguments that are passed to loads.
- Returns
Updated Parameters loaded from fp.
- Return type
Simple Example¶
A basic example making use of Parameters
and the
minimize()
function (discussed in the next chapter)
might look like this:
Here, the objective function explicitly unpacks each Parameter value. This
can be simplified using the Parameters
valuesdict()
method,
which would make the objective function fcn2min
above look like:
The results are identical, and the difference is a stylistic choice.