Changeset 25d9d9 for utils/Python/boxmaker.py.in

Timestamp:

Jun 12, 2016, 8:48:21 AM (9 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:

• utils/Python/boxmaker.py.in (modified) (1 diff)

utils/Python/boxmaker.py.in

@@ -340 +340 @@
 
 mol.CommandVerbose('0')
-mol.WorldCenterInBox('%f 0 0 %f 0 %f' % tuple(cell))
+mol.SelectionAllMolecules()
+mol.MoleculeCenterInBox('%f 0 0 %f 0 %f' % tuple(cell))
+mol.SelectionNotAllMolecules()
 mol.WorldRepeatBox('%d %d %d' % tuple(nbox))
 mol.WorldOutputAs(opt.outfilename + '.data')