Added Interface constrained shooting#788
Merged
dwhswenson merged 2 commits intoJul 19, 2018
Merged
Conversation
Member
|
Looks good... I'm going to go ahead and merge this, then I'll do some PEP8 (style guide) cleanup on it in a separate PR. |
dwhswenson
added a commit
to dwhswenson/openpathsampling
that referenced
this pull request
Jul 19, 2018
Merged
Merged
10 tasks
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Added new ForwardShootingStrategy
Added InterfaceConstrainedSelector
Added tests
Interface constrained shooting is useful when acceptance of uniform shooting is low. The shooting point is selected as the first frame after the first crossing of the interface. Shooting is only done in the forward direction. Acceptance is 100%. Decorrelation is resulting from reversals and replica exchange.