Changeset db0833 for src

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:

src/Actions

Files:

• AtomAction/RandomPerturbationAction.cpp (added)
• AtomAction/RandomPerturbationAction.def (added)
• AtomAction/RandomPerturbationAction.hpp (added)
• GlobalListOfActions.hpp (modified) (1 diff)
• Makefile.am (modified) (3 diffs)

src/Actions/GlobalListOfActions.hpp

@@ -33 +33 @@
   (AtomChangeElement) \
   (AtomMirror) \
+  (AtomRandomPerturbation) \
   (AtomRemove) \
   (AtomRotateAroundOriginByAngle) \

src/Actions/Makefile.am

@@ -152 +152 @@
   Actions/AtomAction/ChangeElementAction.cpp \
   Actions/AtomAction/MirrorAction.cpp \
+  Actions/AtomAction/RandomPerturbationAction.cpp \
   Actions/AtomAction/RemoveAction.cpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.cpp \
@@ -163 +164 @@
   Actions/AtomAction/MirrorAction.hpp \
   Actions/AtomAction/RemoveAction.hpp \
+  Actions/AtomAction/RandomPerturbationAction.hpp \
   Actions/AtomAction/RotateAroundOriginByAngleAction.hpp \
   Actions/AtomAction/SaturateAction.hpp \
@@ -172 +174 @@
   Actions/AtomAction/ChangeElementAction.def \
   Actions/AtomAction/MirrorAction.def \
+  Actions/AtomAction/RandomPerturbationAction.def \
   Actions/AtomAction/RemoveAction.def \
   Actions/AtomAction/RotateAroundOriginByAngleAction.def \