source: tests/regression/Atoms/testsuite-atoms.at

Candidate_v1.6.1
Last change on this file was 310445, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

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.
  • Property mode set to 100644
File size: 1.9 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 - Atoms])
19
20# save selected
21m4_include([Atoms/SaveSelectedAtoms/testsuite-atoms-save-selected-atoms.at])
22
23# add atom
24m4_include([Atoms/Add/testsuite-atoms-add.at])
25
26# change the element
27m4_include([Atoms/ChangeElement/testsuite-atoms-change-element.at])
28
29# remove atom
30m4_include([Atoms/Remove/testsuite-atoms-remove.at])
31
32# Removing atoms inside and outside of sphere
33m4_include([Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at])
34
35# Removing atoms inside and outside of cuboid
36m4_include([Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at])
37
38# Undo and redo a translation
39m4_include([Atoms/Translation/testsuite-atoms-translation.at])
40
41# translate to origin
42m4_include([Atoms/TranslationToOrigin/testsuite-atoms-translation-to-origin.at])
43
44# mirror atoms
45m4_include([Atoms/Mirror/testsuite-atoms-mirror.at])
46
47# saturate atoms
48m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-carbon.at])
49m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-nitrogen.at])
50m4_include([Atoms/Saturate/testsuite-atoms-saturate-atoms-bonded_atoms.at])
51
52# mirror atoms
53m4_include([Atoms/RandomPerturbation/testsuite-atoms-random-perturbation.at])
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