source: tests/regression/Selection/Atoms/AtomByName/testsuite-selection-select-atoms-by-name.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 3f6aac, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added (Un)selectAtomByName.

  • Descriptor for AtomByName was already present.
  • TESTS: also added regression test.
  • Property mode set to 100644
File size: 2.5 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### 6. (un)select atoms by name
19
20# select name by atomic number: 1, 4
21AT_SETUP([Selection - All atoms by specific name])
22AT_KEYWORDS([selection atom name select-atom-by-name])
23
24file=ethane-H5_missing.pdb
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
26AT_CHECK([chmod u+w $file], 0)
27AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-name H5 -r], 0, [stdout], [stderr])
28AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/post/ethane-H5_missing.pdb], 0, [ignore], [ignore])
29
30AT_CLEANUP
31
32
33AT_SETUP([Selection - All atoms by specific name with Undo])
34AT_KEYWORDS([selection atom name select-atom-by-name undo])
35
36file=ethane.pdb
37AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
38AT_CHECK([chmod u+w $file], 0)
39AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-name H5 --undo -r], 0, [stdout], [stderr])
40AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb], 0, [ignore], [ignore])
41
42AT_CLEANUP
43
44AT_SETUP([Selection - All atoms by specific name with Redo])
45AT_KEYWORDS([selection atom name select-atom-by-name redo])
46
47file=ethane-H5_missing.pdb
48AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/pre/ethane.pdb $file], 0)
49AT_CHECK([chmod u+w $file], 0)
50AT_CHECK([../../molecuilder -i $file -v 3 --select-atom-by-name H5 --undo --redo -r], 0, [stdout], [stderr])
51AT_CHECK([diff -I '.*created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomByName/post/ethane-H5_missing.pdb], 0, [ignore], [ignore])
52
53AT_CLEANUP
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