Changeset 4b4ef4 for tests/regression/Molecules/testsuite-molecules.at

Timestamp:

May 18, 2017, 7:15:06 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

b1f995

Parents:

396aab

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (05/18/17 19:15:06)

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.

File:

• tests/regression/Molecules/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