Changeset 066442


Ignore:
Timestamp:
Jan 14, 2015, 9:03:24 PM (11 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.
Files:
3 added
15 edited

Legend:

Unmodified
Added
Removed

  • doc/userguide/userguide.xml

    ra84e8d r066442  
    12811281          <para>This essentially just removes all of the molecules' atoms
    12821282          which in turn also causes the removal of the molecule.</para>
     1283        </section>
     1284
     1285        <section xml:id='molecule.translate-molecules'>
     1286          <title xml:id='molecule.translate-molecules.title'>Translate molecules
     1287          </title>
     1288
     1289          <para>This translates one or multiple selected molecules by a
     1290          specific offset..</para>
     1291
     1292          <programlisting>... -translate-molecules</programlisting>
     1293
     1294          <para>This essentially translates all of the molecules' atoms.</para>
    12831295        </section>
    12841296

  • src/Actions/ActionRegistry.cpp

    ra84e8d r066442  
    9191    MakroAction * presentAction =
    9292        dynamic_cast<MakroAction *>(getActionByName("subgraph-dissection"));
     93    ASSERT( presentAction != NULL,
     94        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     95    presentAction->unprepare(*this);
     96  }
     97  {
     98    MakroAction * presentAction =
     99        dynamic_cast<MakroAction *>(getActionByName("translate-molecules"));
    93100    ASSERT( presentAction != NULL,
    94101        "ActionRegistry::fillRegistry() - makro action has not been registered.");
    … …  
    136143    MakroAction * presentAction =
    137144        dynamic_cast<MakroAction *>(getActionByName("optimize-structure"));
     145    ASSERT( presentAction != NULL,
     146        "ActionRegistry::fillRegistry() - makro action has not been registered.");
     147    presentAction->prepare(*this);
     148  }
     149  {
     150    MakroAction * presentAction =
     151        dynamic_cast<MakroAction *>(getActionByName("translate-molecules"));
    138152    ASSERT( presentAction != NULL,
    139153        "ActionRegistry::fillRegistry() - makro action has not been registered.");

  • src/Actions/AtomAction/TranslateAction.def

    ra84e8d r066442  
    1616// "undefine" if no parameters are required, use (NOPARAM_DEFAULT) for each (undefined) default value
    1717#define paramtypes (Vector)(bool)
    18 #define paramtokens ("translate-atoms")("periodic")
     18#define paramtokens ("position")("periodic")
    1919#define paramdescriptions ("translation vector")("system is constraint to periodic boundary conditions")
    2020#define paramreferences (x)(periodic)

  • src/Actions/GlobalListOfActions.hpp

    ra84e8d r066442  
    8484  (MoleculeSaveTemperature) \
    8585  (MoleculeStretchBond) \
     86  (MoleculeTranslate) \
    8687  (MoleculeVerletIntegration) \
    8788  (PotentialFitParticleCharges) \

  • src/Actions/Makefile.am

    ra84e8d r066442  
    305305  Actions/MoleculeAction/SaveTemperatureAction.cpp \
    306306  Actions/MoleculeAction/StretchBondAction.cpp \
     307  Actions/MoleculeAction/TranslateAction.cpp \
    307308  Actions/MoleculeAction/VerletIntegrationAction.cpp
    308309MOLECULEACTIONHEADER = \
    … …  
    322323  Actions/MoleculeAction/SaveTemperatureAction.hpp \
    323324  Actions/MoleculeAction/StretchBondAction.hpp \
     325  Actions/MoleculeAction/TranslateAction.hpp \
    324326  Actions/MoleculeAction/VerletIntegrationAction.hpp
    325327MOLECULEACTIONDEFS = \
    … …  
    339341  Actions/MoleculeAction/SaveTemperatureAction.def \
    340342  Actions/MoleculeAction/StretchBondAction.def \
     343  Actions/MoleculeAction/TranslateAction.def \
    341344  Actions/MoleculeAction/VerletIntegrationAction.def
    342345

  • tests/regression/Atoms/Translation/testsuite-atoms-translation.at

    ra84e8d r066442  
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
    2525AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0"], 0, [stdout], [stderr])
     26AT_CHECK([../../molecuilder -i $file --select-all-atoms --translate-atoms --position "1,0,0"], 0, [stdout], [stderr])
    2727AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
    2828
    … …  
    3636AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
    3737AT_CHECK([chmod u+w $file], 0)
    38 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo], 0, [stdout], [stderr])
     38AT_CHECK([../../molecuilder -i $file --select-all-atoms --translate-atoms --position "1,0,0" --undo], 0, [stdout], [stderr])
    3939AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz], 0, [ignore], [ignore])
    4040
    … …  
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/Translation/pre/test.xyz $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder -i $file --select-all-atoms -t "1,0,0" --undo --redo], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i $file --select-all-atoms --translate-atoms --position "1,0,0" --undo --redo], 0, [stdout], [stderr])
    5151AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/Translation/post/test-shifted.xyz], 0, [ignore], [ignore])
    5252

  • tests/regression/Molecules/Translation-Periodic/testsuite-molecules-translation-periodic.at

    ra84e8d r066442  
    11#
    22#    MoleCuilder - creates and alters molecular systems
    3 #    Copyright (C) 2008-2012 University of Bonn
     3#    Copyright (C) 2014 Frederik Heber
    44#
    55#    This program is free software: you can redistribute it and/or modify
    … …  
    1919
    2020AT_SETUP([Molecules - Translation with periodic boundaries])
    21 AT_KEYWORDS([molecules translate-atoms])
     21AT_KEYWORDS([molecules translate-molecules])
    2222
    2323file=test.conf
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
    2525AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
     26AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1], 0, [stdout], [stderr])
    2727AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
    2828
    … …  
    3131
    3232AT_SETUP([Molecules - Translation with periodic boundaries with Undo])
    33 AT_KEYWORDS([molecules translate-atoms undo])
     33AT_KEYWORDS([molecules translate-molecules undo])
    3434
    3535file=test.conf
    3636AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
    3737AT_CHECK([chmod u+w $file], 0)
    38 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr])
     38AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1 --undo], 0, [stdout], [stderr])
    3939AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test-undo.conf], 0, [ignore], [ignore])
    4040
    … …  
    4343
    4444AT_SETUP([Molecules - Translation with periodic boundaries with Redo])
    45 AT_KEYWORDS([molecules translate-atoms redo])
     45AT_KEYWORDS([molecules translate-molecules redo])
    4646
    4747file=test.conf
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/pre/test.conf $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --select-molecules-atoms -t "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i $file  --select-molecule-by-id 0 --translate-molecules --position "-8., -8., -8." --periodic 1 --undo --redo], 0, [stdout], [stderr])
    5151AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation-Periodic/post/test.conf], 0, [ignore], [ignore])
    5252

  • tests/regression/Molecules/Translation/testsuite-molecules-translation.at

    ra84e8d r066442  
    11#
    22#    MoleCuilder - creates and alters molecular systems
    3 #    Copyright (C) 2008-2012 University of Bonn
     3#    Copyright (C) 2014 Frederik Heber
    44#
    55#    This program is free software: you can redistribute it and/or modify
    … …  
    1919
    2020AT_SETUP([Molecules - Translation])
    21 AT_KEYWORDS([molecules translate-atoms])
     21AT_KEYWORDS([molecules translate-molecules])
    2222
    2323file=test.conf
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
    2525AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
     26AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0], 0, [stdout], [stderr])
    2727AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
    2828
    … …  
    3030AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
    3131AT_CHECK([chmod u+w $file], 0)
    32 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
     32AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0], 0, [stdout], [stderr])
    3333AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
    3434
    … …  
    3737
    3838AT_SETUP([Molecules - Translation with Undo])
    39 AT_KEYWORDS([molecules translate-atoms undo])
     39AT_KEYWORDS([molecules translate-molecules undo])
    4040
    4141file=test.conf
    4242AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
    4343AT_CHECK([chmod u+w $file], 0)
    44 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr])
     44AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0 --undo], 0, [stdout], [stderr])
    4545AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test-undo.conf], 0, [ignore], [ignore])
    4646
    … …  
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0 --undo], 0, [stdout], [stderr])
    5151AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2-undo.conf], 0, [ignore], [ignore])
    5252
    … …  
    5555
    5656AT_SETUP([Molecules - Translation with Redo])
    57 AT_KEYWORDS([molecules translate-atoms redo])
     57AT_KEYWORDS([molecules translate-molecules redo])
    5858
    5959file=test.conf
    6060AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test.conf $file], 0)
    6161AT_CHECK([chmod u+w $file], 0)
    62 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
     62AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "1., 1., 1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
    6363AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test.conf], 0, [ignore], [ignore])
    6464
    … …  
    6666AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/Translation/pre/test2.conf $file], 0)
    6767AT_CHECK([chmod u+w $file], 0)
    68 AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --select-molecules-atoms -t "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
     68AT_CHECK([../../molecuilder -i $file --select-molecule-by-id 0 --translate-molecules --position "-1., -1., -1." --periodic 0 --undo --redo], 0, [stdout], [stderr])
    6969AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/Translation/post/test2.conf], 0, [ignore], [ignore])
    7070

  • tests/regression/Options/InvalidCommands/testsuite-options-invalid-commands.at

    ra84e8d r066442  
    2424AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Options/InvalidCommands/pre/test.conf $file], 0)
    2525AT_CHECK([chmod u+w $file], 0)
    26 AT_CHECK([../../molecuilder -i $file  -t], 134, [ignore], [stderr])
    2726AT_CHECK([../../molecuilder -i $file  -s -b -E -c -b -a], 134, [ignore], [stderr])
    2827AT_CHECK([../../molecuilder -i $file  -b -E -c -b -a], 134, [ignore], [stderr])

  • 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
Note: See TracChangeset for help on using the changeset viewer.