gmxapi-62 Stop condition hook task 1 #15
Closed
Conversation
This file contains 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
* Move ownership of SimulationSignals container up a level to the runner. * Introduce gmx::md::Context to shuttle resources to the integrator_t function. Created by gmx::Mdrunner::mdrunner() to allow access to the signal container owned by the runner. * Change name of gmx::restraint::Manager::addSpec to addToSpec to clarify that a "spec" is maintained by the manager and the arguments are added to it rather than replacing it. * Add a hook IRestraintPotential::bindRunner that allows an instance of a restraint module to bind to a (possibly thread-local) instance of a Mdrunner. Though I think I like this model for allowing rank-specific binding operations, this particular use exposes the full Mdrunner and adds too much to the IRestraintPotential interface, so this should be removed as gmxapi-62 matures. * Add member functions to Mdrunner to retrieve the SimulationSignals it owns and to declare the stop condition. Each of these should probably be moved to more constrained interfaces and updated to fit the protocol described in gmxapi-62 as it matures.
4 tasks
Allow GROMACS client code to set the stop condition during the integrator execution. Provide a gmxapi hook to let client code issue a data event that causes the framework to set the stop condition. Adds gmxapi::md::signals enum, gmxapi::Signal proxy class (functor), and gmxapi::getMdrunnerSignal helper function, all of which are more proof of concept than on track for gmxapi specification. This is to test out an evolving facility for plugins (currently via the IRestraintPotential::bindSession hook and accompanying experimentation in the sample_restraint) for workflow resources to provide plugin code with a to set the SimulationSignals used by the integrator.
Address reference initialization error for some compilers.
Add better safety checks and status reporting.
Placeholder commit for modular output handling.
Quick hack should let restraint plugins to use resource.stop() and implicitly require that the number of calls must equal the number of restraints before the signal is actually triggered.
Fix dangerously non-unique header guard.
Stop faster.
|
This PR and associated issue have been split up into smaller tasks. This PR is no longer relevant. |
eirrgang
added a commit
to eirrgang/gromacs-gmxapi
that referenced
this pull request
Jan 18, 2019
Update README.md
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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.
work in progress development toward gmxapi issue #62