Ensembles
The concept of the path ensemble, the (appropriately weighted) set of trajectories satisfying particular conditions, is at the heart of path sampling techniques.
Path ensembles are created as openpathsampling.Ensemble objects.
Making one is usually as simple as
>>> import openpathsampling as paths
>>> ens = paths.Ensemble()
where you choose the right kind of ensemble and give it the right
initialization parameters. What’s more, ensembles can be combined using the
logical infix operators & (and) and | (or).
Abstract class
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Path ensemble object. |
Basic Ensembles
The empty path ensemble of no trajectories. |
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The full path ensemble of all possible trajectories. |
Volume Ensembles
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Path ensembles based on the Volume object |
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Ensemble of trajectories with all frames in the given volume |
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Ensemble of trajectories with all frames outside the given volume |
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Ensemble of trajectory with at least one frame in the volume |
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Ensemble of trajectories with at least one frame outside the volume |
Set-based Ensemble combinations
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Logical combination of two ensembles |
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Length specific Ensembles
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The ensemble of trajectories of a given length |
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Convenience ensemble to and a LengthEnsemble(1) with a given ensemble. |
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An ensemble which is optional for SequentialEnsembles. |
Trajectory Altering Ensembles
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Ensemble based on reversing the trajectory. |
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Ensemble which prepends its trajectory to a given trajectory. |
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Ensemble which appends its trajectory to a given trajectory. |
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Wraps an ensemble to alter it or the way it sees a trajectory |
Sequential Ensembles
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Ensemble which satisfies several subensembles in sequence. |
Specialized Ensembles
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An ensemble for TIS (or AMS). |
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This creates an ensemble for the minus interface. |
Ensemble Functions
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Join several ensembles using a set theory union. |