All preparation scripts are now 'demystified' and placed inside Restraint.py
preparation uses pandas DataFrames as input_data, which can be imported or exported to various formats, pretty printing and faster loads
biceps.toolbox now contains functions to create model_data during preparation
neglogP is now more general and placed inside each restraint child class
runme.py (biceps scripts) now contains an easier, more logical approach to setting up the ensemble
all examples and tutorials updated
Future:
docstrings may need some updating
more work can still be done to make biceps.Ensemble.initialize_restraints more general/clean (e.g., moving pf parameters into child class, less arguments, etc.), but for now this will do.
Overview:
input_data, which can be imported or exported to various formats, pretty printing and faster loadsbiceps.toolboxnow contains functions to createmodel_dataduring preparationneglogPis now more general and placed inside each restraint child classbicepsscripts) now contains an easier, more logical approach to setting up the ensembleFuture:
biceps.Ensemble.initialize_restraintsmore general/clean (e.g., movingpfparameters into child class, less arguments, etc.), but for now this will do.