Changeset 4d08b7 for tests/regression/Potential

Timestamp:

Oct 10, 2016, 11:15:39 AM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Add_FitFragmentPartialChargesAction, Fix_ChargeSampling_PBC, Fix_FitPartialCharges

Children:

213f9d, afc28a

Parents:

b6f776

git-author:

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

git-committer:

Frederik Heber <heber@…> (10/10/16 11:15:39)

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

Files:

• FitFragmentPartialCharges/post/water.particles (added)
• FitFragmentPartialCharges/pre/atomfragments.dat (added)
• FitFragmentPartialCharges/pre/results_grid.dat (added)
• FitFragmentPartialCharges/pre/water.pdb (added)
• FitFragmentPartialCharges/testsuite-potential-fit-fragment-partial-charges.at (added)
• testsuite-potential.at (modified) (1 diff)

tests/regression/Potential/testsuite-potential.at

@@ -28 +28 @@
 m4_include([Potential/SaveParseParticleParameters/testsuite-potential-save-parse-particle-parameters.at])
 
+# fitting particle charges to homologous graphs
+m4_include([Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at])
+
 # fitting particle charges to fragment results
-m4_include([Potential/FitPartialCharges/testsuite-potential-fit-partial-charges.at])
+m4_include([Potential/FitFragmentPartialCharges/testsuite-potential-fit-fragment-partial-charges.at])