From c7d6bc84c8251634083b4f82aca82ddde62c4c57 Mon Sep 17 00:00:00 2001 From: Mike Harms Date: Fri, 26 May 2017 12:44:55 -0700 Subject: [PATCH] minor changes to readme --- README.md | 6 ++-- README.rst | 88 ------------------------------------------------------ 2 files changed, 4 insertions(+), 90 deletions(-) diff --git a/README.md b/README.md index c9da161..52f5bd2 100644 --- a/README.md +++ b/README.md @@ -1,6 +1,8 @@ # pytc A python software package for analyzing Isothermal Titration Calorimetry -experiments. +experiments. Does Bayesian and ML fitting. Performs global fits to +multiple experiments. Has a clean Python API. Designed for easy extension +with new models. + [Full documentation](https://pytc.readthedocs.io/en/latest/) + [Graphical User Interface](https://github.com/harmslab/pytc-gui) @@ -13,7 +15,7 @@ experiments. cd pytc python3 setup.py install ``` - + If jupyter is installed, you can clone the [pytc-demos](https://github.com/harmslba/pytc-demos) + + If jupyter is installed, you can clone the [pytc-demos](https://github.com/harmslab/pytc-demos) repo to see a collection of example fits. ## Example script diff --git a/README.rst b/README.rst index ccc0815..e69de29 100644 --- a/README.rst +++ b/README.rst @@ -1,88 +0,0 @@ -================== -pytc documentation -================== - -A python software package for analyzing Isothermal Titration Calorimetry data. -The name is a `portmanteau `_ of Python and ITC. - -Introduction -============ - -`pytc `_ is python software used to extract -thermodynamic information from isothermal titration calorimetry (ITC) -experiments. It fits arbitrarily complex thermodynamic models to multiple ITC -experiments simultaneously. We built it with three design principles: - - + **Open source and cross platform**. The full source code should be available. - The program should not require proprietary software to run. - + **Ease of use**. Fitting basic models should be easy. Implementing completely - new thermodynamic models should be straightforward. - + **Accessible for users and programmers**. It should have both a GUI and a - well-documented API. - -Our implementation is built on `python3 `_ extended with `numpy `_ -and `scipy `_. The GUI is built on `pytq5 `_. - -Features -======== - - + Rigorous fitting using least squares, bootstrap, and Bayesian approaches. - + Clean, pythonic API - + Simple, cross-platform GUI based on `PyQt5 `_. - + New thermodynamic models can be defined using a few lines of python code. - + Easy integration with `jupyter `_ notebooks for - writing custom fitting scripts. - -API Quick Start -=============== - -If you already have a python3-based scientific computing environment installed, -you can start using the API by: - -.. sourcecode :: - - # Install pytc - sudo pip3 install pytc-fitter - - # Clone the repo (to bring in demos) - git clone https://github.com/harmslab/pytc-demos - - # Fire up jupyter and work through the demos - cd pytc-demos - jupyter notebook - - -Example code using the API -========================== - -Fit a :math:`Ca^{2+}/EDTA` binding experiment to a single-site binding model. - -.. sourcecode:: python - - import pytc - - # Load in integrated heats from an ITC experiment - e = pytc.ITCExperiment("demos/ca-edta/tris-01.DH", - pytc.indiv_models.SingleSite) - - # Create the global fitter, add the experiment, and fit - g = pytc.GlobalFit() - g.add_experiment(e) - g.fit() - - # Print the results out - g.plot() - g.corner_plot() - print(g.fit_as_csv) - -Documentation -============= - - + `Installation `_ - + `Fitting models using the script API `_. - + `Fitting models using the GUI API `_. - + `Fitting and statistics `_. - + `Description of individual experiment models included in package `_. - + `Description of global fits included in package `_. - + `Defining new models `_. -