Changeset 9f1fee5 for src/Actions/MoleculeAction/ForceAnnealingAction.cpp

Timestamp:

Nov 29, 2017, 11:06:09 PM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued_betteresults

Children:

0dd99b

Parents:

08470b8

git-author:

Frederik Heber <frederik.heber@…> (08/03/17 09:24:07)

git-committer:

Frederik Heber <frederik.heber@…> (11/29/17 23:06:09)

Message:

ForceAnnealing functions now have better readable time step variables.

• _TimeStep is the parameter, Old.. and CurrentTimeStep designate the two reference time steps for calculating step width.
• Split functions into simple step width and using BB step width.
• TESTFIX: Removed XFAIL from all Python ForceAnnealing tests.
• TESTFIX: 5-body annealing without bond graph has slightly changed but quality of results is the same.

File:

• src/Actions/MoleculeAction/ForceAnnealingAction.cpp (modified) (1 diff)

src/Actions/MoleculeAction/ForceAnnealingAction.cpp

@@ -120 +120 @@
   // perform optimization step
   LOG(1, "Structural optimization.");
-  optimizer(CurrentStep-1, 1, params.UseBondGraph.get());
+  optimizer(CurrentStep, 1, params.UseBondGraph.get());
   STATUS("Successfully optimized structure by one step.");