Changeset 2f9faf for tests/regression/Potential/FitFragmentPartialCharges

Timestamp:

Mar 24, 2017, 10:12:21 AM (8 years ago)

Author:

Frederik Heber <heber@…>

Branches:

FitPartialCharges_GlobalError

Children:

a3d08c

Parents:

407d2c

git-author:

Frederik Heber <heber@…> (10/09/16 21:28:59)

git-committer:

Frederik Heber <heber@…> (03/24/17 10:12:21)

Message:

Added FitFragmentPartialChargesAction that fits partial charges to fragments in result container.

• this is one way of getting the problem of (so far) no knowing the keysets to the fragments (containing the potential grids) in the HomologyContainer. We simply don't use the HomologyContainer but the FragmentationResultContainer.
• However, this then only works for a single time step.
• FIX: Copy&pasted several functions from FitPartialChargesAction which needed to be made static to avoid duplicate symbols.

Location:

tests/regression/Potential/FitFragmentPartialCharges

Files:

• post/water.particles (added)
• pre/atomfragments.dat (added)
• pre/results_grid.dat (added)
• pre/water.pdb (added)
• testsuite-potential-fit-fragment-partial-charges.at (added)