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(parent: 72219b3) | patch
- added massCharge data for dipole evaluation
authorAnatoly <Titov_AI@pnpi.nrcki.ru>
Wed, 17 Feb 2021 13:03:24 +0000 (16:03 +0300)
committerAnatoly <Titov_AI@pnpi.nrcki.ru>
Wed, 17 Feb 2021 13:03:24 +0000 (16:03 +0300)
commit4bb4300dfd4a3eb87fd1de585edf0d023d4302ac
treecdd9cb9bd778859fc96c1f78973045eadafee31btree | snapshot
parent72219b3634779343c48a8ce9c34b173dc1e244b3commit | diff
- added massCharge data for dipole evaluation
- added dipole RVec eval. and dipole vs. beta angles' eval.
- fixed a bug where colors eval.ed only based on 1st colorAnglesPairs
- deleted unused neighbour search impl.
- slightly changed output data style
src/colorvec.cpp diff | blob | history
Standalone version of GROMACS testing