Ignore:
Timestamp:
Jan 14, 2015, 9:03:24 PM (10 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:
4f2895
Parents:
a84e8d
git-author:
Frederik Heber <heber@…> (12/19/14 16:37:33)
git-committer:
Frederik Heber <heber@…> (01/14/15 21:03:24)
Message:

Added TranslateMolecule action.

  • added translate-molecule to userguide.
  • added translate-miolecule regression tests.
  • TranslateAtoms now has extra option position.
Location:
tests/regression/Parser
Files:
6 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Parser/Mpqc/testsuite-parser-mpqc-load-multiply.at

    ra84e8d r066442  
    2424destfile=doublewater.in
    2525AT_CHECK([../../molecuilder -i $destfile -o mpqc -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/$srcfile], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Mpqc/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2727AT_CHECK([diff -I '%.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Mpqc/post/$destfile], 0, [ignore], [ignore])
    2828

  • tests/regression/Parser/Pcp/testsuite-parser-pcp-load-multiply.at

    ra84e8d r066442  
    2424destfile=doublewater.conf
    2525AT_CHECK([../../molecuilder -i $destfile -o pcp -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/$srcfile], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Pcp/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2727AT_CHECK([diff $destfile ${abs_top_srcdir}/tests/regression/Parser/Pcp/post/$destfile], 0, [ignore], [ignore])
    2828

  • tests/regression/Parser/Pdb/testsuite-parser-pdb-load-multiply.at

    ra84e8d r066442  
    2424destfile=doublewater.pdb
    2525AT_CHECK([../../molecuilder -i $destfile -o pdb -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/$srcfile], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Pdb/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2727AT_CHECK([diff -I 'REMARK.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Pdb/post/$destfile], 0, [ignore], [ignore])
    2828

  • tests/regression/Parser/Psi3/testsuite-parser-psi3-load-multiply.at

    ra84e8d r066442  
    2424destfile=doublewater.psi
    2525AT_CHECK([../../molecuilder -i $destfile -o psi3 -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$srcfile], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Psi3/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2727AT_CHECK([diff -w -I '%.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Psi3/post/$destfile], 0, [ignore], [ignore])
    2828

  • tests/regression/Parser/Tremolo/testsuite-parser-tremolo-load-multiply.at

    ra84e8d r066442  
    2525destfile=doublewater.data
    2626AT_CHECK([../../molecuilder -i $destfile -o tremolo -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$srcfile], 0, [ignore], [ignore])
    27 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     27AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Tremolo/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2828AT_CHECK([diff -w -I '#.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Tremolo/post/$destfile], 0, [ignore], [ignore])
    2929

  • tests/regression/Parser/Xyz/testsuite-parser-xyz-load-multiply.at

    ra84e8d r066442  
    2424destfile=doublewater.xyz
    2525AT_CHECK([../../molecuilder -i $destfile -o xyz -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/$srcfile], 0, [ignore], [ignore])
    26 AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms "2,0,0"], 0, [ignore], [ignore])
     26AT_CHECK([../../molecuilder -i $destfile -l ${abs_top_srcdir}/tests/regression/Parser/Xyz/pre/$srcfile --select-molecule-by-order -1 --select-molecules-atoms --translate-atoms --position "2,0,0"], 0, [ignore], [ignore])
    2727AT_CHECK([diff -I '.*Created by molecuilder.*' $destfile ${abs_top_srcdir}/tests/regression/Parser/Xyz/post/$destfile], 0, [ignore], [ignore])
    2828
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