Changeset 25d9d9 for src/Actions/GlobalListOfActions.hpp

Timestamp:

Jun 12, 2016, 8:48:21 AM (10 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Fix_BoundInBox_CenterInBox_MoleculeActions

Parents:

996ef1

git-author:

Frederik Heber <heber@…> (06/11/16 16:43:54)

git-committer:

Frederik Heber <heber@…> (06/12/16 08:48:21)

Message:

FIX: CenterInBox and BoundInBox are actions acting on molecules, not world.

• just stumbled over this when realizing that center-in-box does not center all selected atoms within the box but each of the currently present molecules individually.
• this is also changed to act only on selected molecules.
• TEST: extended regression test to only test centering and bounding of some molecules (and not only all).
• TESTFIX: needed to change regression tests on all molecules to prepend action with select-all-molecules.
• Needed to renamed python action in boxmaker.py.in.
• DOCU: Corrected description in userguide.

File:

• src/Actions/GlobalListOfActions.hpp (modified) (2 diffs)

src/Actions/GlobalListOfActions.hpp

@@ -73 +73 @@
   (GraphSubgraphDissection) \
   (MoleculeBondFile) \
+  (MoleculeBoundInBox) \
+  (MoleculeCenterInBox) \
   (MoleculeChangeName) \
   (MoleculeChangeBondAngle) \
@@ -145 +147 @@
   (TesselationNonConvexEnvelope) \
   (WorldAddEmptyBoundary) \
-  (WorldBoundInBox) \
-  (WorldCenterInBox) \
   (WorldCenterOnEdge) \
   (WorldChangeBox) \