source: tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at@ 870b4b

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 870b4b was 505d05, checked in by Frederik Heber <heber@…>, 13 years ago

DipoleAngularCorrelation: output now contains name _and position_ of first atom of dipole molecule.

  • TESTFIX: Had to change _values...dat files accordingly.
  • Property mode set to 100644
File size: 3.7 KB
RevLine 
[4fc828]1### dipole angular correlation analysis
2
[a860a1]3AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, zero change])
[4fc828]4AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
5AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
[505d05]6AT_CHECK([../../molecuilder -v 4 -i watermulti_X.pdb -o pdb -I --select-all-atoms --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
[a860a1]7i=0; while test $i -ne 36; do
8 step=`printf %04d $i`
9 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
10 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
11 let i=$i+1
12done
13AT_CLEANUP
14
15AT_SETUP([Analysis - dipole angular correlation on PDBs with CONECT, true change])
16AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
[4fc828]17AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
[505d05]18AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb -I --select-all-atoms --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
[a860a1]19i=0; while test $i -ne 36; do
20 step=`printf %04d $i`
21 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
22 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
23 let i=$i+1
24done
[4b8630]25AT_CLEANUP
26
[a860a1]27AT_SETUP([Analysis - dipole angular correlation on XYZs, zero change])
[4b8630]28AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
29AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
[505d05]30AT_CHECK([../../molecuilder -v 4 -i watermulti_X.xyz -o xyz -I --select-all-atoms --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
[a860a1]31i=0; while test $i -ne 36; do
32 step=`printf %04d $i`
33 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_X.dat], 0, [ignore], [ignore])
34 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_X.dat], 0, [ignore], [ignore])
35 let i=$i+1
36done
37AT_CLEANUP
38
39AT_SETUP([Analysis - dipole angular correlation on XYZs, true change])
40AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
[4b8630]41AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
[505d05]42AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --select-all-atoms --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
[a860a1]43i=0; while test $i -ne 36; do
44 step=`printf %04d $i`
45 AT_CHECK([diff water_histogram.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_histogram_Y.$step.dat], 0, [ignore], [ignore])
46 AT_CHECK([diff water_values.$step.dat ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/post/water_values_Y.$step.dat], 0, [ignore], [ignore])
47 let i=$i+1
48done
[4fc828]49AT_CLEANUP
50
Note: See TracBrowser for help on using the repository browser.