Changeset db0833 for tests/regression

Timestamp:

May 8, 2017, 2:03:59 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_goodresults, ForceAnnealing_tocheck

Children:

485eea

Parents:

c8165c

git-author:

Frederik Heber <heber@…> (04/02/17 19:23:15)

git-committer:

Frederik Heber <frederik.heber@…> (05/08/17 14:03:59)

Message:

Added RandomPerturbationAction.

• this should be when doing structural optimization for getting given configurations out of ambivalent states, e.g. a water molecule whose three atoms define a straight line.
• note that we need to use a sensible random number distribution, the default is not doing what's expected. Added to docu.
• TESTS: Added regression test with undo/redo.
• DOCU: Added documentation to userguide.

Location:

tests/regression

Files:

• Atoms/RandomPerturbation/post/water.xyz (added)
• Atoms/RandomPerturbation/pre/water.xyz (added)
• Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at (added)
• Atoms/testsuite-atoms.at (modified) (1 diff)
• Makefile.am (modified) (1 diff)

tests/regression/Atoms/testsuite-atoms.at

@@ -49 +49 @@
 m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at])
 m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at])
+
+# mirror atoms
+m4_include([Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at])

tests/regression/Makefile.am

@@ -60 +60 @@
         $(srcdir)/Atoms/ChangeElement/testsuite-atoms-change-element.at \
         $(srcdir)/Atoms/Mirror/testsuite-atoms-mirror.at \
+        $(srcdir)/Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at \
         $(srcdir)/Atoms/Remove/testsuite-atoms-remove.at \
         $(srcdir)/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at \