source: tests/regression/Selection/Atoms/AtomByOrder/testsuite-selection-unselect-atom-by-order.at@ 3f6aac

Action_Thermostats Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 3f6aac was 0d97b4, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Disclaimer appeared twice in each testsuite. Second time removed.
  • Property mode set to 100644
File size: 4.5 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#
18### 6. (un)select atom by order
19
20
21AT_SETUP([Unselection - atom with specific order])
22AT_KEYWORDS([unselection order atom unselect-atom-by-order])
23# go through all possible orders (0-7) and remove others
24i=1
25while test $i -le 8; do
26 let id=$i-1
27 file=order${id}_present.xyz
28 # normal
29 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
30 AT_CHECK([chmod u+w $file], 0)
31 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} -r], [], [ignore], [ignore])
32 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz])
33 ((i+=1))
34done
35# go reverse through all possible orders (0-7) and remove others
36i=1
37while test $i -le 8; do
38 let id=8-$i
39 file=order${id}_present.xyz
40 # normal
41 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
42 AT_CHECK([chmod u+w $file], 0)
43 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} -r], [], [ignore], [ignore])
44 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz])
45 ((i+=1))
46done
47AT_CLEANUP
48
49
50AT_SETUP([Unselection - atom with specific order with Undo])
51AT_KEYWORDS([unselection order atom unselect-atom-by-order undo])
52# go through all possible orders (0-7) and remove others
53i=1
54while test $i -le 8; do
55 let id=$i-1
56 file=order${id}_present.xyz
57 # undo
58 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
59 AT_CHECK([chmod u+w $file], 0)
60 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} --undo -r], [], [ignore], [ignore])
61 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz])
62 ((i+=1))
63done
64# go reverse through all possible orders (0-7) and remove others
65i=1
66while test $i -le 8; do
67 let id=8-$i
68 file=order${id}_present.xyz
69 # undo
70 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
71 AT_CHECK([chmod u+w $file], 0)
72 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} --undo -r], [], [ignore], [ignore])
73 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/empty.xyz])
74 ((i+=1))
75done
76AT_CLEANUP
77
78
79AT_SETUP([Unselection - atom with specific order with Redo])
80AT_KEYWORDS([unselection order atom unselect-atom-by-order redo])
81# go through all possible orders (0-7) and remove others
82i=1
83while test $i -le 8; do
84 let id=$i-1
85 file=order${id}_present.xyz
86 # redo
87 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
88 AT_CHECK([chmod u+w $file], 0)
89 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order ${i} --undo --redo -r], [], [ignore], [ignore])
90 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz])
91 ((i+=1))
92done
93# go reverse through all possible orders (0-7) and remove others
94i=1
95while test $i -le 8; do
96 let id=8-$i
97 file=order${id}_present.xyz
98 # redo
99 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
100 AT_CHECK([chmod u+w $file], 0)
101 AT_CHECK([../../molecuilder -i $file -v 3 --select-all-atoms --unselect-atom-by-order -${i} --undo --redo -r], [], [ignore], [ignore])
102 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_present.xyz])
103 ((i+=1))
104done
105AT_CLEANUP
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