source: tests/regression/Domain/testsuite-domain.at@ 25d9d9

Fix_BoundInBox_CenterInBox_MoleculeActions
Last change on this file since 25d9d9 was 25d9d9, checked in by Frederik Heber <heber@…>, 9 years ago

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.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18AT_BANNER([MoleCuilder - simulation domain])
19
20# define box setting
21m4_include([Domain/ChangeBox/testsuite-domain-change-box.at])
22
23# bound atoms in defined domain
24m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box-allmolecules.at])
25m4_include([Domain/BoundInBox/testsuite-domain-bound-in-box-somemolecules.at])
26
27# center atoms in defined domain
28m4_include([Domain/CenterInBox/testsuite-domain-center-in-box-allmolecules.at])
29m4_include([Domain/CenterInBox/testsuite-domain-center-in-box-somemolecules.at])
30
31# center atoms with defined boundary
32m4_include([Domain/AddEmptyBoundary/testsuite-domain-add-empty-boundary.at])
33
34# center atoms and adjusting boundary
35m4_include([Domain/CenterOnEdge/testsuite-domain-center-on-edge.at])
36
37# scaling box
38m4_include([Domain/ScaleBox/testsuite-domain-scale-box.at])
39
40# duplicating box
41m4_include([Domain/RepeatBox/testsuite-domain-repeat-box.at])
42
43# set boundary conditions
44m4_include([Domain/SetBoundaryConditions/testsuite-domain-set-boundary-conditions.at])
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