package for TRXAS pre-fitting process
Project description
TRXASprefitpack: package for TRXAS pre- and fitting process which aims for the first order dynamics
stable version: 0.7.0
current development version: 0.8.dev
Copyright: (C) 2021-2022 Junho Lee (@pistack) (Email: pistack@yonsei.ac.kr)
Licence: LGPL3
Features
Utilites
- Match Utility
- match_scale: Match the scaling of each energy scan data to one reference time delay scan data
- Calc Utility
- calc_broad: broaden theoretically calculated line shape spectrum with voigt profile
- calc_dads: Calculates decay associated difference spectrum from experimental energy scan and sum of exponential decay model
- calc_sads: Calculates species associated difference spectrum frim experimental energy scan and 1st order rate equation model
- Fit Utility
- fit_static: fitting sum of voigt component or voigt broadened experimental spectrum with experimental static spectrum
- fit_tscan: Find lifetime constants or oscillation period from experimental time delay spectrum
Libraries
-
mathfun
- provides exact function for the convolution of exponential decay or exponentially damped oscillation and instrumental response function. There are three type of instrumental response function (gaussian, cauchy and pseudo voigt).
- provides factor analysis routine of time delay scan data, when time zero, lifetime constant and irf parameter (i.e. fwhm) are given.
- Solve diagonalizable 1st order rate equation exactly with arbitrary initial condition.
- Special fast solver for certain type (sequential decay and lower triangular rate equation) of 1st order rate equation
-
res
-
Provides scalar residual function and its gradient for 5 fitting model based on seperation scheme in least square regression. Such models are
- sum of voigt function, edge and polynomial baseline
- voigt broadened theoretical spectrum, edge and polynomial baseline
- Convolution of exponential decay and (gaussian, cauchy, pseudo voigt approximation) instrumental response function.
- Convolution of damped oscillation and (gaussian, cauchy, pseudo voigt approximation) instrumental response function.
- Sum of above two model.
- driver
-
Provides driver routine to fit static spectrum with two model based on seperation scheme in least square regression.
- sum of voigt function, edge and polynomial baseline
- voigt broadened theoretical spectrum, edge and polynomial baseline
-
Provides driver routine to fit a number of time delay scan data sets with shared lifetime paramter based on seperation scheme in least square regression.
- Convolution of exponential decay and (gaussian, cauchy, pseudo voigt approximation) instrumental response function.
- Convolution of damped oscillation and (gaussian, cauchy, pseudo voigt approximation) instrumental response function.
- Sum of above two model.
-
Save and load fitting result through
hdf5
format -
Provides routine to evaluate confidence interval and compare two fit based on
f-test
.
How to get documents for TRXASprefitpack package
-
From www web
- Docs are hosted in readthedocs
-
From source
- go to docs directory and type
- for windows:
./make.bat
- for mac and linux:
make
- for windows:
- go to docs directory and type
How to install TRXASprefitpack package
- Easy way
pip install TRXASprefitpack
- Advanced way (from release tar archive)
- Downloads release tar archive
- unpack it
- go to TRXASprefitpack-* directory
- Now type
pip install .
- Advanced way (from repository)
git clone https://github.com/pistack/TRXASprefitpack.git
git checkout v0.7.0
cd TRXASprefitpack
python3 -m build
cd dist
- unpack tar gzip file
- go to TRXASprefitpack-* directory
pip install .
Examples
Jupyter notebook examples for TRXASprefitpack
are located in
example
Project details
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