3 Commits

Author	SHA1	Message	Date
Greg Landrum	1891a26fe3	Fixes Github #7901 (#8264) ... * does not work * basically works (at least it seems to) needs more tesing and verification * optimization and improved tests passes local tests * response to review	2025-02-13 12:46:56 +01:00
Kevin Boyd	af6347963f	Condense MMFF Contribs into single contrib per type. (#8175) ... * Condense MMFF electrostatics and contrib instances. Previously, a separate contrib had been added for each common term. Each of these required a separate allocation, and a separate dynamic dispatch on call. This change moves to an SOA style, making data access contiguous and drastically reducing the number of calls. * Make suggested copyright fixes and svn artifact removals	2025-01-29 06:18:09 +01:00
nmaeder	685e781b54	Allow creation of an empty forcefield (#7494) ... * add posibility to create a force field that does not have any contributions. * move to FFConvenience.h and add C++ tests * deallocate memory * use range based for loop Co-authored-by: Greg Landrum <greg.landrum@gmail.com> * Making adjustments according to the review of @greglandrum * undo unintentional formatting * replace TEST_ASSERT with CHECK --------- Co-authored-by: Greg Landrum <greg.landrum@gmail.com>	2024-06-08 05:18:22 +02:00