All notable changes to this project will be documented in this file.
The format is inspired by Keep a Changelog and tries to adhere to Semantic Versioning. The author interprets the terms below as follows:
- pre-alpha status: the app runs, but there is no formal unit or functional testing.
- alpha status: pre-alpha, plus implementation of unit and functional tests.
- beta status: alpha, plus documentation, implementation of all anticipated Version 1.0.0 features, and installation requirements.
- release candidate status: beta, plus standalone executable(s) for Windows, Mac OS X, and Linux.
- Version 1.0.0 release: a minimal app suitable for educational use and not requiring execution from the command line interface.
Lag issue with "SpinBox"-style numerical entries
- Linewidth ("W") variable implemented (on toolbar to the left of the "Enter Js" button)
- Implemented a "SpinBox" widget for numerical entries, with up/down arrows for incrementing/decrementing the value in the entry box
The spectrum refresh lags behind spinbox changes by one click. Focusing away from the changed entry should force a refresh.
Code was massively reorganized and refactored.
- tests/model/test_nmrmath.py and test_nmrplot.py to test the model's output against accepted results (stored in tests/model/accepted_data.py)
- Lorentzian refactored to take a parameter (w) for width of peak at half height, allowing future implementation of this parameter in the GUI.
- Refactored routine that computes the total spectrum by adding the Lorentzian lineshapes for each signal (model.nmrplot.add_signals).
- Default values in initialize.py for 2-spin system
- 2-spin simulation changed from non-quantum mechanical calculation to quantum mechanical. GUI toolbar for 2-spin now consistent with those for 3+ spins.
- App refactored along model-view-controller design pattern.
- Code relating to the non-Quantum mechanical calculation of 2-spin system (AB quartet), including GUI widgets
Initial Commit