source: tests/GuiChecks/Selection/Atoms/AtomByOrder/testsuite-selection-select-atom-by-order.at@ 72b467

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps Ubuntu_1604_changes stable
Last change on this file since 72b467 was dd6c07, checked in by Frederik Heber <heber@…>, 10 years ago

Added all new guichecks regression tests generated from createGuiChecks.sh script.
  • Property mode set to 100644
File size: 6.4 KB
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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
20AT_SETUP([Selection - atom with specific order])
21AT_KEYWORDS([selection order atom select-atom-by-order])
22# go through all possible orders (0-7) and removed
23i=1
24while test $i -le 8; do
25 let id=$i-1
26 file=id${id}_missing.xyz
27 # normal
28 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
29 AT_CHECK([chmod u+w $file], 0)
30 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order ${i} -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
31AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
32AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
33 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
34 ((i+=1))
35done
36# go through all possible orders (0-7) and removed
37i=1
38while test $i -le 8; do
39 let id=8-$i
40 file=id${id}_missing.xyz
41 # normal
42 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
43 AT_CHECK([chmod u+w $file], 0)
44 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order -${i} -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
45AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
46AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
47 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
48 ((i+=1))
49done
50AT_CLEANUP
51
52
53AT_SETUP([Selection - atom with specific order with Undo])
54AT_KEYWORDS([selection order atom select-atom-by-order undo])
55# go through all possible ids (0-7) and removed
56i=1
57while test $i -le 8; do
58 let id=$i-1
59 file=id${id}_missing.xyz
60 # undo
61 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
62 AT_CHECK([chmod u+w $file], 0)
63 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order ${i} --undo -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
64AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
65AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
66 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
67 ((i+=1))
68done
69# go reverse through all possible ids (0-7) and removed
70i=1
71while test $i -le 8; do
72 let id=8-$i
73 file=id${id}_missing.xyz
74 # undo
75 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
76 AT_CHECK([chmod u+w $file], 0)
77 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order -${i} --undo -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
78AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
79AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
80 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/test-undo.xyz])
81 ((i+=1))
82done
83AT_CLEANUP
84
85
86AT_SETUP([Selection - atom with specific order with Redo])
87AT_KEYWORDS([selection order atom select-atom-by-order redo])
88# go through all possible ids (0-7) and removed
89i=1
90while test $i -le 8; do
91 let id=$i-1
92 file=id${id}_missing.xyz
93 # redo
94 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
95 AT_CHECK([chmod u+w $file], 0)
96 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order ${i} --undo --redo -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
97AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
98AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
99 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
100 ((i+=1))
101done
102# go reverse through all possible ids (0-7) and removed
103i=1
104while test $i -le 8; do
105 let id=8-$i
106 file=id${id}_missing.xyz
107 # redo
108 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/pre/test.xyz $file])
109 AT_CHECK([chmod u+w $file], 0)
110 AT_CHECK([../../molecuilder --dry-run -i $file -v 3 --select-atom-by-order -${i} --undo --redo -r --no-dry-run --store-session session-selection-select-atom-by-order.py --session-type python], 0[], [ignore], [ignore])
111AT_CHECK([grep -v "Command.*DryRun" session-selection-select-atom-by-order.py >session-selection-select-atom-by-order_new.py], 0, [ignore], [ignore])
112AT_CHECK([../../molecuilderguitest session-selection-select-atom-by-order_new.py], [], [ignore], [ignore])
113 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByOrder/post/id${id}_missing.xyz])
114 ((i+=1))
115done
116AT_CLEANUP
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