source: tests/regression/testsuite-simple_configuration.at@ a02462

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 Candidate_v1.7.0 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 a02462 was e2b47c, checked in by Frederik Heber <heber@…>, 15 years ago

Case 'R' is now handled by CommandLineUI.

  • again, for each atom to remove all molecules are gone through and it is tried to be erased (due to storing done molecule- not atom-wise)
  • TESTFIX: "--position" introduced
  • Property mode set to 100644
File size: 6.3 KB
RevLine 
[8c574b]1AT_BANNER([MoleCuilder - molecular config creation from xyz file and atom adding])
2# 1. create some simplest molecular geometry
3AT_SETUP([Simple configuration - xyz file generation])
4AT_KEYWORDS([configuration])
5AT_DATA([test.xyz], [[1
6 # test configuration, created by molecuilder test suite
7H 10. 10. 10.
8]])
9AT_CHECK([file=test.xyz; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/1/post/$file], 0, [ignore], [ignore])
10AT_CLEANUP
11
12# 2. parsing an xyz
13AT_SETUP([Simple configuration - parsing xyz file])
14AT_KEYWORDS([configuration])
15AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/pre/test.xyz .], 0)
16AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -p test.xyz], 0, [ignore], [ignore])
17AT_CHECK([fgrep "Ion_Type1_1" test.conf], 0, [Ion_Type1_1 10.000000000 10.000000000 10.000000000 0 # molecule nr 0
18], [ignore])
19AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
20AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
21AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/2/post/$file], 0, [ignore], [ignore])
22AT_CLEANUP
23
24# 3. add atom
25AT_SETUP([Simple configuration - adding atom])
26AT_KEYWORDS([configuration])
[f0a3ec]27AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a 1 --position 10. 10. 10.], 0, [ignore], [ignore])
[8c574b]28AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
29AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
30AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/3/post/$file], 0, [ignore], [ignore])
31AT_CLEANUP
32
33# 4. change the element
34AT_SETUP([Simple configuration - Changing element])
35AT_KEYWORDS([configuration])
36AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/pre/test.conf test.conf], 0)
[54b953]37AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E 0 --element 6], 0, [ignore], [ignore])
[8c574b]38AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/4/post/$file], 0, [ignore], [ignore])
39AT_CLEANUP
40
41# 5. remove atom
42AT_SETUP([Simple configuration - Atom removal])
43AT_KEYWORDS([configuration])
44AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/pre/test.conf .], 0)
45AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -r 0], 0, [ignore], [ignore])
46AT_CHECK([file=test.conf; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
47AT_CHECK([file=test.conf.in; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
48AT_CHECK([file=test.conf.xyz; diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/5/post/$file], 0, [ignore], [ignore])
49AT_CLEANUP
50
51# 6. test some more configuration that all desire parameters and count how many complain
52AT_SETUP([Simple configuration - invalid commands on empty configs])
53AT_KEYWORDS([configuration])
54AT_CHECK([../../molecuilder empty.conf -e ${abs_top_srcdir}/src/ -t -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]55AT_CHECK([fgrep -c "Not enough" stderr], 0, [1
[8c574b]56], [ignore])
57AT_CLEANUP
58
59# 7. test some more configuration that all need parameters and count how many complain
60AT_SETUP([Simple configuration - invalid commands on present configs])
61AT_KEYWORDS([configuration])
62AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/7/pre/test.conf .], 0)
63AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -t], 255, [ignore], [stderr])
[f0a3ec]64AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]65AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -s -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]66AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]67AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -E -c -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]68AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]69AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -E -c -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]70AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]71AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -c -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]72AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]73AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -b -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]74AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]75AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -a -U -T -u], 255, [ignore], [stderr])
[f0a3ec]76AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]77AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -U -T -u], 255, [ignore], [stderr])
[f0a3ec]78AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]79AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -T -u], 255, [ignore], [stderr])
[f0a3ec]80AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]81AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -u], 255, [ignore], [stderr])
[f0a3ec]82AT_CHECK([fgrep -c "CRITICAL: Not enough" stderr], 0, [ignore], [ignore])
[8c574b]83AT_CLEANUP
84
85# 8. Removing sphere of atoms
[42af9e]86AT_SETUP([Simple configuration - Removing sphere of atoms])
[8c574b]87AT_KEYWORDS([configuration])
88AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/pre/test.* .], 0)
[e2b47c]89AT_CHECK([../../molecuilder test.conf -e ${abs_top_srcdir}/src/ -R 7. --position 7.283585982 3.275186040 3.535886037], 0, [stdout], [stderr])
[1024cb]90AT_CHECK([sort -n test.conf.xyz | grep -v "Created by" >test.conf.xyz-sorted], 0, [ignore], [ignore])
91AT_CHECK([sort -n ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz | grep -v "Created by" >${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/test.conf.xyz-sorted], 0, [ignore], [ignore])
92AT_CHECK([file=test.conf.xyz-sorted; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Simple_configuration/8/post/$file], 0, [ignore], [ignore])
[8c574b]93AT_CLEANUP
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