Changeset c3a70d for tests/regression


Ignore:
Timestamp:
Nov 2, 2011, 1:29:33 AM (13 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
5837dd
Parents:
870b4b
git-author:
Frederik Heber <heber@…> (10/13/11 19:51:31)
git-committer:
Frederik Heber <heber@…> (11/02/11 01:29:33)
Message:

Added time-step-zero option to dipole-angular-correlation.

  • this allows setting t_0 at some later time step than the very first one (and thus from an equilibrated moment in time and not the initial one).
  • although there is default value, regression tests use time-step-zero with 0.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Analysis/DipoleAngularCorrelation/testsuite-analysis-dipole-angular-correlation.at

    r870b4b rc3a70d  
    44AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
    55AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.pdb .], 0)
    6 AT_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])
     6AT_CHECK([../../molecuilder -v 4 -i watermulti_X.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
    77i=0; while test $i -ne 36; do
    88        step=`printf %04d $i`
    … …  
    1616AT_KEYWORDS([analysis dipole correlation pdb dipole-angular-correlation])
    1717AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.pdb .], 0)
    18 AT_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])
     18AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.pdb -o pdb --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
    1919i=0; while test $i -ne 36; do
    2020        step=`printf %04d $i`
    … …  
    2828AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
    2929AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_X.xyz .], 0)
    30 AT_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])
     30AT_CHECK([../../molecuilder -v 4 -i watermulti_X.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
    3131i=0; while test $i -ne 36; do
    3232        step=`printf %04d $i`
    … …  
    4040AT_KEYWORDS([analysis dipole correlation xyz dipole-angular-correlation])
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleAngularCorrelation/pre/watermulti_Y.xyz .], 0)
    42 AT_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])
     42AT_CHECK([../../molecuilder -v 4 -i watermulti_Y.xyz -o xyz -I --dipole-angular-correlation H2O --bin-start -5 --bin-width 10. --bin-end 184.5 --time-step-zero 0 --output-file water_values --bin-output-file water_histogram], 0, [stdout], [stderr])
    4343i=0; while test $i -ne 36; do
    4444        step=`printf %04d $i`
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