Gromacs
2021.5
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This method doesn't currently work in all cases with multipoint data or with multiple data sets. In particular, if the added module requests storage and uses getDataFrame(), it will behave unpredictably (most likely asserts).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
Generalize this method to multiple data sets (e.g., for adding modules that only process a single data set).
module
requests storage (addModule() has the same problem if called after data is started). Make it such that reset() is not necessary to call in code that repeatedly assigns the result of AnalysisNeighborhood::initSearch() to the same variable (see sm_distance.cpp).
Consider removing minimumDistance(), as nearestPoint() already returns the distance.
Factor the distributed data aspects of simulation input data into the SimulationInput implementation.
Consider refactoring to decouple the checkpoint facility from its consumers (state, observablesHistory, mdModulesNotifier, and parts of ir).
Consider refactoring to decouple the checkpoint facility from its consumers (state, observablesHistory, mdModulesNotifier, and parts of ir).
Consider refactoring to decouple the checkpoint facility from its consumers (state, observablesHistory, mdModulesNotifier, and parts of ir).
commandline
module. Support for specifying that an option accepts, e.g., two to four selections. Currently, only a fixed count or any number of selections is possible.
docs/doxygen/lib/modularsimulator.md
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