Changeset 3a0371 for tests/regression/Molecules

Timestamp:

Jul 5, 2017, 7:40:47 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults, IndependentFragmentGrids_IntegrationTest

Children:

6afd46

Parents:

9a3882

git-author:

Frederik Heber <frederik.heber@…> (05/14/17 21:08:41)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:40:47)

Message:

Rewrite of StretchBondAction to take bondgraph into account.

• i.e. we now look at the bond graph of the molecule to find all atoms on either side of the bond and shift each set accordingly.
• this functionality needs to be refactored into a distinct class lateron.
• TESTS: Added new test case on cyclic bond with benzene.

Location:

tests/regression/Molecules

Files:

• StretchBond/post/benzene.pdb (added)
• StretchBond/pre/benzene.pdb (added)
• StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at (added)
• testsuite-molecules.at (modified) (1 diff)

tests/regression/Molecules/testsuite-molecules.at ¶

@@ -71 +71 @@
 # stretch one of its bond
 m4_include([Molecules/StretchBond/testsuite-molecules-stretch-bond.at])
+m4_include([Molecules/StretchBond/testsuite-molecules-stretch-bond-cyclic_bond.at])
 
 # anneal forces by one step