Gromacs
2019.6
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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.
commandline
module. Consider making a composite object that also handles on-demand compilation, managing lifetime of PME FFT kernel programs to avoid exhausting resources and/or recompiling kernels previously used. See Redmine #2535.
Consider implementing an appropriate flavor of the nifty counter idiom so that both static initialization and deinitialization can work in a fast, leak-free, and thread-safe way without imposing constraints on the calling code. See Redmine #2535.
Consider implementing an appropriate flavor of the nifty counter idiom so that both static initialization and deinitialization can work in a fast, leak-free, and thread-safe way without imposing constraints on the calling code. See Redmine #2535.
Consider implementing an appropriate flavor of the nifty counter idiom so that both static initialization and deinitialization can work in a fast, leak-free, and thread-safe way without imposing constraints on the calling code. See Redmine #2535.
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.