source: tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-atoms-inside-sphere.at@ caeeb8

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing 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_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since caeeb8 was 23b0c2, checked in by Frederik Heber <heber@…>, 14 years ago

Restructured test*.at files: 3-step-rule.

  • three-step rule: setup, test, cleanup is now each separated by empty line.
  • test file name is (most of the time) placed into variable $file.
  • Property mode set to 100644
File size: 4.3 KB
Line 
1### 3. (un)select all atoms inside sphere
2
3AT_SETUP([Selection - All atoms inside sphere])
4AT_KEYWORDS([selection,sphere])
5
6file=allatomsoutsidesphere.xyz
7AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
8AT_CHECK([chmod u+w $file], 0)
9AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
10AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
11
12file=allatomsoutsidesphere.xyz
13AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
14AT_CHECK([chmod u+w $file], 0)
15AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
16AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
17
18file=allatomsoutsidesphere.xyz
19AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
20AT_CHECK([chmod u+w $file], 0)
21AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
22AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
23
24# check size of sphere
25AT_SKIP_IF([! awk '' < /dev/null]) # check whether awk is there
26AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether cat is there
27AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
28AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
29AT_CHECK([fgrep "507" stdout], 0, [ignore], [ignore])
30AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
31AT_CHECK([fgrep "0" stdout], 0, [ignore], [ignore])
32
33AT_CLEANUP
34
35
36
37AT_SETUP([Unselection - All atoms inside sphere])
38AT_KEYWORDS([selection,sphere])
39
40file=allatomsinsidesphere.xyz
41AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
42AT_CHECK([chmod u+w $file], 0)
43AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
44AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
45
46file=allatomsinsidesphere.xyz
47AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
48AT_CHECK([chmod u+w $file], 0)
49AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
50AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
51
52file=allatomsinsidesphere.xyz
53AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
54AT_CHECK([chmod u+w $file], 0)
55AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
56AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
57
58# check size of sphere
59AT_SKIP_IF([! awk '' < /dev/null]) # check whether cat is there
60AT_SKIP_IF([! cat >/dev/null < /dev/null]) # check whether awk is there
61AT_SKIP_IF([! wc -l /dev/null]) # check whether wc is there
62AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) > 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
63AT_CHECK([fgrep "2" stdout], 0, [ignore], [ignore])
64AT_CHECK([cat < $file | awk -F" " '{ if (($2-10)*($2-10)+($3-10)*($3-10)+($4-10)*($4-10) < 100) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
65AT_CHECK([fgrep "524" stdout], 0, [ignore], [ignore])
66
67AT_CLEANUP
68
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