aimmd.ops.hooks

aimmd.ops.hooks#

This file contains openpathsampling hooks to run aimmd simulations with openpathsampling. Namely it contains: - the AimmdStorageHook (to save the model and trainset in regular intervals) - the DensityCollectionHook (for density collection, must also be passed to the RCModelSelector) - the TrainingHook (which takes care of ensuring that the model is trained iteratively)

Classes

AimmdStorageHook(storage, model, trainset[, ...])

Save model and trainset to aimmd storage in predefined intervals.

DensityCollectionHook(model[, n_bins, ...])

Collect/update estimate of density of transition path in committor space.

TrainingHook(model, trainset[, ...])

Iteratively add shooting results to the trainset and train the model.