diffpy.srfit 3.1.0__py3-none-any.whl
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- diffpy/__init__.py +15 -0
- diffpy/srfit/__init__.py +41 -0
- diffpy/srfit/equation/__init__.py +31 -0
- diffpy/srfit/equation/builder.py +702 -0
- diffpy/srfit/equation/equationmod.py +213 -0
- diffpy/srfit/equation/literals/__init__.py +71 -0
- diffpy/srfit/equation/literals/abcs.py +81 -0
- diffpy/srfit/equation/literals/argument.py +76 -0
- diffpy/srfit/equation/literals/literal.py +69 -0
- diffpy/srfit/equation/literals/operators.py +380 -0
- diffpy/srfit/equation/visitors/__init__.py +94 -0
- diffpy/srfit/equation/visitors/argfinder.py +62 -0
- diffpy/srfit/equation/visitors/printer.py +120 -0
- diffpy/srfit/equation/visitors/swapper.py +142 -0
- diffpy/srfit/equation/visitors/validator.py +113 -0
- diffpy/srfit/equation/visitors/visitor.py +62 -0
- diffpy/srfit/exceptions.py +29 -0
- diffpy/srfit/fitbase/__init__.py +53 -0
- diffpy/srfit/fitbase/calculator.py +110 -0
- diffpy/srfit/fitbase/configurable.py +57 -0
- diffpy/srfit/fitbase/constraint.py +117 -0
- diffpy/srfit/fitbase/fitcontribution.py +351 -0
- diffpy/srfit/fitbase/fithook.py +227 -0
- diffpy/srfit/fitbase/fitrecipe.py +826 -0
- diffpy/srfit/fitbase/fitresults.py +674 -0
- diffpy/srfit/fitbase/parameter.py +314 -0
- diffpy/srfit/fitbase/parameterset.py +110 -0
- diffpy/srfit/fitbase/profile.py +405 -0
- diffpy/srfit/fitbase/profilegenerator.py +168 -0
- diffpy/srfit/fitbase/profileparser.py +179 -0
- diffpy/srfit/fitbase/recipeorganizer.py +1074 -0
- diffpy/srfit/fitbase/restraint.py +117 -0
- diffpy/srfit/fitbase/simplerecipe.py +230 -0
- diffpy/srfit/fitbase/validatable.py +59 -0
- diffpy/srfit/interface/__init__.py +33 -0
- diffpy/srfit/interface/interface.py +180 -0
- diffpy/srfit/pdf/__init__.py +24 -0
- diffpy/srfit/pdf/basepdfgenerator.py +296 -0
- diffpy/srfit/pdf/characteristicfunctions.py +432 -0
- diffpy/srfit/pdf/debyepdfgenerator.py +115 -0
- diffpy/srfit/pdf/pdfcontribution.py +311 -0
- diffpy/srfit/pdf/pdfgenerator.py +77 -0
- diffpy/srfit/pdf/pdfparser.py +226 -0
- diffpy/srfit/sas/__init__.py +30 -0
- diffpy/srfit/sas/prcalculator.py +139 -0
- diffpy/srfit/sas/sasgenerator.py +70 -0
- diffpy/srfit/sas/sasimport.py +66 -0
- diffpy/srfit/sas/sasparameter.py +70 -0
- diffpy/srfit/sas/sasparser.py +133 -0
- diffpy/srfit/sas/sasprofile.py +94 -0
- diffpy/srfit/structure/__init__.py +60 -0
- diffpy/srfit/structure/basestructureparset.py +62 -0
- diffpy/srfit/structure/bvsrestraint.py +101 -0
- diffpy/srfit/structure/cctbxparset.py +292 -0
- diffpy/srfit/structure/diffpyparset.py +303 -0
- diffpy/srfit/structure/objcrystparset.py +1552 -0
- diffpy/srfit/structure/sgconstraints.py +761 -0
- diffpy/srfit/structure/srrealparset.py +92 -0
- diffpy/srfit/util/__init__.py +50 -0
- diffpy/srfit/util/argbinders.py +29 -0
- diffpy/srfit/util/inpututils.py +50 -0
- diffpy/srfit/util/nameutils.py +45 -0
- diffpy/srfit/util/observable.py +93 -0
- diffpy/srfit/util/tagmanager.py +150 -0
- diffpy/srfit/util/weakrefcallable.py +170 -0
- diffpy/srfit/version.py +26 -0
- diffpy_srfit-3.1.0.dist-info/METADATA +216 -0
- diffpy_srfit-3.1.0.dist-info/RECORD +73 -0
- diffpy_srfit-3.1.0.dist-info/WHEEL +5 -0
- diffpy_srfit-3.1.0.dist-info/licenses/AUTHORS.rst +10 -0
- diffpy_srfit-3.1.0.dist-info/licenses/LICENSE.rst +138 -0
- diffpy_srfit-3.1.0.dist-info/licenses/LICENSE_DANSE.rst +34 -0
- diffpy_srfit-3.1.0.dist-info/top_level.txt +1 -0
diffpy/__init__.py
ADDED
|
@@ -0,0 +1,15 @@
|
|
|
1
|
+
#!/usr/bin/env python
|
|
2
|
+
##############################################################################
|
|
3
|
+
#
|
|
4
|
+
# (c) 2008-2025 The Trustees of Columbia University in the City of New York.
|
|
5
|
+
# All rights reserved.
|
|
6
|
+
#
|
|
7
|
+
# File coded by: Chris Farrow and Billinge Group members and community
|
|
8
|
+
# contributors.
|
|
9
|
+
#
|
|
10
|
+
# See GitHub contributions for a more detailed list of contributors.
|
|
11
|
+
# https://github.com/diffpy/diffpy.srfit/graphs/contributors
|
|
12
|
+
#
|
|
13
|
+
# See LICENSE.rst for license information.
|
|
14
|
+
#
|
|
15
|
+
##############################################################################
|
diffpy/srfit/__init__.py
ADDED
|
@@ -0,0 +1,41 @@
|
|
|
1
|
+
#!/usr/bin/env python
|
|
2
|
+
##############################################################################
|
|
3
|
+
#
|
|
4
|
+
# (c) 2008-2025 The Trustees of Columbia University in the City of New York.
|
|
5
|
+
# All rights reserved.
|
|
6
|
+
#
|
|
7
|
+
# File coded by: Christopher Farrow, Pavol Juhas, and members of the
|
|
8
|
+
# Billinge Group.
|
|
9
|
+
#
|
|
10
|
+
# See GitHub contributions for a more detailed list of contributors.
|
|
11
|
+
# https://github.com/diffpy/diffpy.srfit/graphs/contributors
|
|
12
|
+
#
|
|
13
|
+
# See LICENSE.rst for license information.
|
|
14
|
+
#
|
|
15
|
+
##############################################################################
|
|
16
|
+
"""Complex modeling framework for structure refinement and solution.
|
|
17
|
+
|
|
18
|
+
SrFit is a tool for coherently combining known information about a
|
|
19
|
+
material to derive other properties, in particular material structure.
|
|
20
|
+
SrFit allows the customization and creation of structure
|
|
21
|
+
representations, profile calculators, constraints, restraints and file
|
|
22
|
+
input parsers. The customized pieces can be glued together within SrFit
|
|
23
|
+
to optimize a structure, or other physically relevant information from
|
|
24
|
+
one or more experimental profiles. Other known information about the
|
|
25
|
+
system of interest can be included with arbitrarily complex constraints
|
|
26
|
+
and restraints. In this way, the end user creates a customized fitting
|
|
27
|
+
application that suits the problem to the available information.
|
|
28
|
+
|
|
29
|
+
The subpackages herein define various pieces of the SrFit framework.
|
|
30
|
+
Developers are encouraged to work through the examples described in the
|
|
31
|
+
documentation to learn how to use and customize the various parts of
|
|
32
|
+
SrFit.
|
|
33
|
+
"""
|
|
34
|
+
|
|
35
|
+
# package version
|
|
36
|
+
from diffpy.srfit.version import __version__
|
|
37
|
+
|
|
38
|
+
# silence the pyflakes syntax checker
|
|
39
|
+
assert __version__ or True
|
|
40
|
+
|
|
41
|
+
# End of file
|
|
@@ -0,0 +1,31 @@
|
|
|
1
|
+
#!/usr/bin/env python
|
|
2
|
+
##############################################################################
|
|
3
|
+
#
|
|
4
|
+
# diffpy.srfit by DANSE Diffraction group
|
|
5
|
+
# Simon J. L. Billinge
|
|
6
|
+
# (c) 2008 The Trustees of Columbia University
|
|
7
|
+
# in the City of New York. All rights reserved.
|
|
8
|
+
#
|
|
9
|
+
# File coded by: Chris Farrow
|
|
10
|
+
#
|
|
11
|
+
# See AUTHORS.txt for a list of people who contributed.
|
|
12
|
+
# See LICENSE_DANSE.txt for license information.
|
|
13
|
+
#
|
|
14
|
+
##############################################################################
|
|
15
|
+
"""The core equation evaluator for diffpy.srfit.
|
|
16
|
+
|
|
17
|
+
This package contains modules and subpackages that are used to create
|
|
18
|
+
Equation objects. The Equation class is an encapsulation of a lazy
|
|
19
|
+
evaluation network that is used throughout SrFit. The EquationsFactory
|
|
20
|
+
class is used to create Equation objects from strings and can
|
|
21
|
+
incorporate user-defined functions as well as default operations.
|
|
22
|
+
|
|
23
|
+
The subpackages define various pieces of the evaluation network.
|
|
24
|
+
"""
|
|
25
|
+
|
|
26
|
+
__all__ = ["Equation"]
|
|
27
|
+
|
|
28
|
+
|
|
29
|
+
from diffpy.srfit.equation.equationmod import Equation
|
|
30
|
+
|
|
31
|
+
# End of file
|