source: tests/regression/Molecules/RotateAroundBond/testsuite-molecules-rotate-around-bond.at@ 788dce

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument 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 QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 788dce was 788dce, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added RotateAroundBondAction.

  • TESTS: added regression test.
  • DOCU: added explanation to userguide.
  • Property mode set to 100644
File size: 4.1 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2017 Frederik Heber
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### Rotate around bond
19
20AT_SETUP([Molecules - Rotate around bond])
21AT_KEYWORDS([molecules rotate-around-bond])
22
23file=test-90-true.pdb
24AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90.], 0, [stdout], [stderr])
27AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
28
29file=test-195-true.pdb
30AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
31AT_CHECK([chmod u+w $file], 0)
32AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 195.], 0, [stdout], [stderr])
33AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
34
35file=test-95-false.pdb
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
37AT_CHECK([chmod u+w $file], 0)
38AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0], 0, [stdout], [stderr])
39AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
40
41AT_CLEANUP
42
43
44AT_SETUP([Molecules - Rotate around bond with Undo])
45AT_KEYWORDS([molecules rotate-around-bond undo])
46
47file=test.pdb
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90. --undo], 0, [stdout], [stderr])
51AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
52
53file=test-95-false.pdb
54AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
55AT_CHECK([chmod u+w $file], 0)
56AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo], 0, [stdout], [stderr])
57AT_CHECK([diff -I '.*reated by molecuilder.*' -I 'CONECT.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb], 0, [ignore], [ignore])
58
59AT_CLEANUP
60
61
62AT_SETUP([Molecules - Rotate around bond with Redo])
63AT_KEYWORDS([molecules rotate-around-bond redo])
64
65file=test-90-true.pdb
66AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
67AT_CHECK([chmod u+w $file], 0)
68AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 90. --undo --redo], 0, [stdout], [stderr])
69AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
70
71file=test-95-false.pdb
72AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/pre/test.pdb $file], 0)
73AT_CHECK([chmod u+w $file], 0)
74AT_CHECK([../../molecuilder -i $file --select-atom-by-element C --rotate-around-bond 95. --bondside 0 --undo --redo], 0, [stdout], [stderr])
75AT_CHECK([diff -I '.*reated by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Molecules/RotateAroundBond/post/$file], 0, [ignore], [ignore])
76
77AT_CLEANUP
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