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Task #2353

improve on relative tolerance for constructing tables

Added by Mark Abraham about 1 month ago. Updated about 1 month ago.

Status:
New
Priority:
Normal
Assignee:
-
Category:
core library
Target version:
Difficulty:
uncategorized
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Description

The existing approach is not robust with respect to function or derivative values near zero, and can fail in double precision for different compilers, build types, and number of data points tested. We need an approach to testing that our functions do that right job that is more resilient to the kinds of arbitrarily curved functions users might want to use, e.g. from Boltzmann inversion.


Related issues

Related to GROMACS - Task #2336: improve on relative tolerance tests for tabulated interactionClosed
Related to GROMACS - Feature #1347: future of tablesNew

History

#1 Updated by Mark Abraham about 1 month ago

  • Related to Task #2336: improve on relative tolerance tests for tabulated interaction added

#2 Updated by Mark Abraham about 1 month ago

#3 Updated by Erik Lindahl about 1 month ago

  • Subject changed from improve on relative tolerance for testing implementation of tabulated interaction tables to improve on relative tolerance for constructing tables

This is not mainly related to testing, but how to construct the tables, since we presently use relative tolerances to decide the table density. Once we have a robust solution there, we should just apply the same one during testing.

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