source: tests/regression/Graph/CreateAdjacency/testsuite-graph-create-adjacency.at@ 2eded3e

Action_Thermostats Add_AtomRandomPerturbation Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide 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 GeometryObjects Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 2eded3e was 5aaa43, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Fixed new copyright line since start of 2013 in CodeChecks test.

  • we must look for either Uni Bonn or myself.
  • added second copyright line since from 1st of Jan 2013 I am not employed by University of Bonn anymore, hence changes to the code are my own copyright.
  • Property mode set to 100644
File size: 3.6 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4# Copyright (C) 2013 Frederik Heber
5#
6# This program is free software: you can redistribute it and/or modify
7# it under the terms of the GNU General Public License as published by
8# the Free Software Foundation, either version 3 of the License, or
9# (at your option) any later version.
10#
11# This program is distributed in the hope that it will be useful,
12# but WITHOUT ANY WARRANTY; without even the implied warranty of
13# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14# GNU General Public License for more details.
15#
16# You should have received a copy of the GNU General Public License
17# along with this program. If not, see <http://www.gnu.org/licenses/>.
18#
19### create adjacency
20
21AT_SETUP([Graph - create adjacency])
22AT_KEYWORDS([graph create-adjacency])
23
24file=ethane.xyz
25AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
26AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
27AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency], 0, [stdout], [stderr])
28AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
29AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
30AT_CHECK([fgrep "8" stdout], 0, [stdout], [ignore])
31
32file=ethane-half.xyz
33AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
34AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
35AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency], 0, [stdout], [stderr])
36AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
37AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])
38
39AT_CLEANUP
40
41
42AT_SETUP([Graph - create adjacency with Undo])
43AT_KEYWORDS([graph create-adjacency undo])
44
45file=ethane.xyz
46AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
47AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
48AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo], 0, [stdout], [stderr])
49AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
50AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])
51
52file=ethane-half.xyz
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
54AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
55AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo], 0, [stdout], [stderr])
56AT_CHECK([fgrep "CONECT" ethane.pdb], 1, [ignore], [ignore])
57
58AT_CLEANUP
59
60
61AT_SETUP([Graph - create adjacency with Redo])
62AT_KEYWORDS([graph create-adjacency redo])
63
64file=ethane.xyz
65AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
66AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
67AT_CHECK([../../molecuilder -i $file -o pdb --select-all-atoms --create-adjacency --undo --redo], 0, [stdout], [stderr])
68AT_CHECK([fgrep "I detected 7 bonds in the molecule" stdout], 0, [ignore], [ignore])
69AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
70AT_CHECK([fgrep "8" stdout], 0, [stdout], [ignore])
71
72file=ethane-half.xyz
73AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Graph/CreateAdjacency/pre/ethane.xyz $file], 0)
74AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
75AT_CHECK([../../molecuilder -i $file -o pdb --select-atom-by-element 6 --create-adjacency --undo --redo], 0, [stdout], [stderr])
76AT_CHECK([fgrep "CONECT" ethane.pdb], 0, [stdout], [ignore])
77AT_CHECK([fgrep "1" stdout], 0, [stdout], [ignore])
78
79AT_CLEANUP
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