Changeset eff536


Ignore:
Timestamp:
Nov 15, 2012, 5:31:07 PM (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:
d0cd6d
Parents:
09eaac
git-author:
Michael Ankele <ankele@…> (09/07/12 13:55:53)
git-committer:
Frederik Heber <heber@…> (11/15/12 17:31:07)
Message:

AllAtomsInsideCuboid/SphereAction > AllAtomsInsideVolumeAction (using ShapeFactory)

Files:
4 added
10 deleted
12 edited
2 moved

Legend:

Unmodified
Added
Removed

  • src/Actions/GlobalListOfActions.hpp

    r09eaac reff536  
    101101  (SelectionNotAtomById) \
    102102  (SelectionNotAtomByOrder) \
    103   (SelectionAllAtomsInsideCuboid) \
    104103  (SelectionAllAtoms) \
    105104  (SelectionClearAllAtoms) \
    … …  
    107106  (SelectionNotAllAtoms) \
    108107  (SelectionNotAtomByElement) \
    109   (SelectionAllAtomsInsideSphere) \
     108  (SelectionAllAtomsInsideVolume) \
    110109  (SelectionAllAtomsOfMolecule) \
    111   (SelectionNotAllAtomsInsideSphere) \
     110  (SelectionNotAllAtomsInsideVolume) \
    112111  (SelectionAtomByElement) \
    113112  (SelectionNotAllAtomsOfMolecule) \
    114   (SelectionNotAllAtomsInsideCuboid) \
    115113  (SelectionAtomById) \
    116114  (SelectionAtomByOrder) \

  • src/Actions/Makefile.am

    r09eaac reff536  
    306306SELECTIONATOMACTIONSOURCE = \
    307307  Actions/SelectionAction/Atoms/AllAtomsAction.cpp \
    308   Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.cpp \
    309   Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.cpp \
     308  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp \
    310309  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.cpp \
    311310  Actions/SelectionAction/Atoms/AtomByElementAction.cpp \
    … …  
    315314  Actions/SelectionAction/Atoms/InvertAtomsAction.cpp \
    316315  Actions/SelectionAction/Atoms/NotAllAtomsAction.cpp \
    317   Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.cpp \
    318   Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.cpp \
     316  Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp \
    319317  Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.cpp \
    320318  Actions/SelectionAction/Atoms/NotAtomByElementAction.cpp \
    … …  
    323321SELECTIONATOMACTIONHEADER = \
    324322  Actions/SelectionAction/Atoms/AllAtomsAction.hpp \
    325   Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.hpp \
    326   Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.hpp \
     323  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.hpp \
    327324  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.hpp \
    328325  Actions/SelectionAction/Atoms/AtomByElementAction.hpp \
    … …  
    332329  Actions/SelectionAction/Atoms/InvertAtomsAction.hpp \
    333330  Actions/SelectionAction/Atoms/NotAllAtomsAction.hpp \
    334   Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.hpp \
    335   Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.hpp \
     331  Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.hpp \
    336332  Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.hpp \
    337333  Actions/SelectionAction/Atoms/NotAtomByElementAction.hpp \
    … …  
    340336SELECTIONATOMACTIONDEFS = \
    341337  Actions/SelectionAction/Atoms/AllAtomsAction.def \
    342   Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def \
    343   Actions/SelectionAction/Atoms/AllAtomsInsideSphereAction.def \
     338  Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.def \
    344339  Actions/SelectionAction/Atoms/AllAtomsOfMoleculeAction.def \
    345340  Actions/SelectionAction/Atoms/AtomByElementAction.def \
    … …  
    349344  Actions/SelectionAction/Atoms/InvertAtomsAction.def \
    350345  Actions/SelectionAction/Atoms/NotAllAtomsAction.def \
    351   Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def \
    352   Actions/SelectionAction/Atoms/NotAllAtomsInsideSphereAction.def \
     346  Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.def \
    353347  Actions/SelectionAction/Atoms/NotAllAtomsOfMoleculeAction.def \
    354348  Actions/SelectionAction/Atoms/NotAtomByElementAction.def \

  • src/Actions/SelectionAction/Atoms/AllAtomsInsideVolumeAction.cpp

    r09eaac reff536  
    2222
    2323/*
    24  * AllAtomsInsideSphereAction.cpp
     24 * AllAtomsInsideVolumeAction.cpp
    2525 *
    2626 *  Created on: Aug 9, 2010
    27  *      Author: heber
     27 *      Author: heber, ankele
    2828 */
    2929
    … …  
    4141#include "CodePatterns/Verbose.hpp"
    4242#include "LinearAlgebra/Vector.hpp"
    43 #include "Shapes/BaseShapes.hpp"
    44 #include "Shapes/Shape.hpp"
    45 #include "Shapes/ShapeOps.hpp"
     43#include "Shapes/ShapeFactory.hpp"
    4644#include "World.hpp"
    4745
    … …  
    5048#include <string>
    5149
    52 #include "AllAtomsInsideSphereAction.hpp"
     50#include "AllAtomsInsideVolumeAction.hpp"
    5351
    5452using namespace MoleCuilder;
    5553
    5654// and construct the stuff
    57 #include "AllAtomsInsideSphereAction.def"
     55#include "AllAtomsInsideVolumeAction.def"
    5856#include "Action_impl_pre.hpp"
    5957/** =========== define the function ====================== */
    60 Action::state_ptr SelectionAllAtomsInsideSphereAction::performCall() {
    61   LOG(1, "Selecting all atoms inside a sphere at " << params.position.get() << " with radius " << params.radius.get() << ".");
    62   Shape s = translate(resize(Sphere(),params.radius.get()),params.position.get());
     58Action::state_ptr SelectionAllAtomsInsideVolumeAction::performCall() {
     59  LOG(1, "Selecting all atoms inside a volume.");
     60  Shape s = ShapeFactory::getInstance().produce();
    6361  std::vector<atom *> selectedAtoms = World::getInstance().getAllAtoms(AtomsBySelection() && AtomsByShape(s));
    6462  World::getInstance().selectAllAtoms(AtomsByShape(s));
    6563  LOG(0, World::getInstance().countSelectedAtoms() << " atoms selected.");
    66   return Action::state_ptr(new SelectionAllAtomsInsideSphereState(selectedAtoms, s, params));
     64  return Action::state_ptr(new SelectionAllAtomsInsideVolumeState(selectedAtoms, params));
    6765}
    6866
    69 Action::state_ptr SelectionAllAtomsInsideSphereAction::performUndo(Action::state_ptr _state) {
    70   SelectionAllAtomsInsideSphereState *state = assert_cast<SelectionAllAtomsInsideSphereState*>(_state.get());
     67Action::state_ptr SelectionAllAtomsInsideVolumeAction::performUndo(Action::state_ptr _state) {
     68  SelectionAllAtomsInsideVolumeState *state = assert_cast<SelectionAllAtomsInsideVolumeState*>(_state.get());
    7169
    72   World::getInstance().unselectAllAtoms(AtomsByShape(state->s));
     70  Shape s = ShapeFactory::getInstance().produce();
     71  World::getInstance().unselectAllAtoms(AtomsByShape(s));
    7372  BOOST_FOREACH(atom *_atom, state->selectedAtoms)
    7473    World::getInstance().selectAtom(_atom);
    … …  
    7776}
    7877
    79 Action::state_ptr SelectionAllAtomsInsideSphereAction::performRedo(Action::state_ptr _state){
    80   SelectionAllAtomsInsideSphereState *state = assert_cast<SelectionAllAtomsInsideSphereState*>(_state.get());
     78Action::state_ptr SelectionAllAtomsInsideVolumeAction::performRedo(Action::state_ptr _state){
     79  //SelectionAllAtomsInsideVolumeState *state = assert_cast<SelectionAllAtomsInsideVolumeState*>(_state.get());
    8180
    82   World::getInstance().selectAllAtoms(AtomsByShape(state->s));
     81  Shape s = ShapeFactory::getInstance().produce();
     82  World::getInstance().selectAllAtoms(AtomsByShape(s));
    8383
    8484  return Action::state_ptr(_state);
    8585}
    8686
    87 bool SelectionAllAtomsInsideSphereAction::canUndo() {
     87bool SelectionAllAtomsInsideVolumeAction::canUndo() {
    8888  return true;
    8989}
    9090
    91 bool SelectionAllAtomsInsideSphereAction::shouldUndo() {
     91bool SelectionAllAtomsInsideVolumeAction::shouldUndo() {
    9292  return true;
    9393}

  • src/Actions/SelectionAction/Atoms/NotAllAtomsInsideVolumeAction.cpp

    r09eaac reff536  
    2222
    2323/*
    24  * NotAllAtomsInsideSphereAction.cpp
     24 * NotAllAtomsInsideVolumeAction.cpp
    2525 *
    2626 *  Created on: Aug 9, 2010
    … …  
    4141#include "CodePatterns/Verbose.hpp"
    4242#include "LinearAlgebra/Vector.hpp"
    43 #include "Shapes/BaseShapes.hpp"
    44 #include "Shapes/Shape.hpp"
    45 #include "Shapes/ShapeOps.hpp"
     43#include "Shapes/ShapeFactory.hpp"
    4644#include "World.hpp"
    4745
    … …  
    5048#include <string>
    5149
    52 #include "NotAllAtomsInsideSphereAction.hpp"
     50#include "NotAllAtomsInsideVolumeAction.hpp"
    5351
    5452using namespace MoleCuilder;
    5553
    5654// and construct the stuff
    57 #include "NotAllAtomsInsideSphereAction.def"
     55#include "NotAllAtomsInsideVolumeAction.def"
    5856#include "Action_impl_pre.hpp"
    5957/** =========== define the function ====================== */
    60 Action::state_ptr SelectionNotAllAtomsInsideSphereAction::performCall() {
    61   LOG(1, "Unselecting all atoms inside a sphere at " << params.position.get() << " with radius " << params.radius.get() << ".");
    62   Shape s = translate(resize(Sphere(),params.radius.get()),params.position.get());
     58Action::state_ptr SelectionNotAllAtomsInsideVolumeAction::performCall() {
     59  LOG(1, "Unselecting all atoms inside a volume.");
     60  Shape s = ShapeFactory::getInstance().produce();
    6361  std::vector<atom *> unselectedAtoms = World::getInstance().getAllAtoms((!AtomsBySelection()) && AtomsByShape(s));
    6462  World::getInstance().unselectAllAtoms(AtomsByShape(s));
    6563  LOG(0, World::getInstance().countSelectedAtoms() << " atoms remain selected.");
    66   return Action::state_ptr(new SelectionNotAllAtomsInsideSphereState(unselectedAtoms, s, params));
     64  return Action::state_ptr(new SelectionNotAllAtomsInsideVolumeState(unselectedAtoms, params));
    6765}
    6866
    69 Action::state_ptr SelectionNotAllAtomsInsideSphereAction::performUndo(Action::state_ptr _state) {
    70   SelectionNotAllAtomsInsideSphereState *state = assert_cast<SelectionNotAllAtomsInsideSphereState*>(_state.get());
     67Action::state_ptr SelectionNotAllAtomsInsideVolumeAction::performUndo(Action::state_ptr _state) {
     68  SelectionNotAllAtomsInsideVolumeState *state = assert_cast<SelectionNotAllAtomsInsideVolumeState*>(_state.get());
    7169
    72   World::getInstance().selectAllAtoms(AtomsByShape(state->s));
     70  Shape s = ShapeFactory::getInstance().produce();
     71  World::getInstance().selectAllAtoms(AtomsByShape(s));
    7372  BOOST_FOREACH(atom *_atom, state->unselectedAtoms)
    7473    World::getInstance().unselectAtom(_atom);
    … …  
    7776}
    7877
    79 Action::state_ptr SelectionNotAllAtomsInsideSphereAction::performRedo(Action::state_ptr _state){
    80   SelectionNotAllAtomsInsideSphereState *state = assert_cast<SelectionNotAllAtomsInsideSphereState*>(_state.get());
     78Action::state_ptr SelectionNotAllAtomsInsideVolumeAction::performRedo(Action::state_ptr _state){
     79  //SelectionNotAllAtomsInsideVolumeState *state = assert_cast<SelectionNotAllAtomsInsideVolumeState*>(_state.get());
    8180
    82   World::getInstance().unselectAllAtoms(AtomsByShape(state->s));
     81  Shape s = ShapeFactory::getInstance().produce();
     82  World::getInstance().unselectAllAtoms(AtomsByShape(s));
    8383
    8484  return Action::state_ptr(_state);
    8585}
    8686
    87 bool SelectionNotAllAtomsInsideSphereAction::canUndo() {
     87bool SelectionNotAllAtomsInsideVolumeAction::canUndo() {
    8888  return true;
    8989}
    9090
    91 bool SelectionNotAllAtomsInsideSphereAction::shouldUndo() {
     91bool SelectionNotAllAtomsInsideVolumeAction::shouldUndo() {
    9292  return true;
    9393}

  • tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/testsuite-analysis-dipole-correlation-discrete-angles.at

    r09eaac reff536  
    5151AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/pre/water.xyz .], 0)
    5252AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz --fill-void water.xyz --distances "3.1,3.1,3.1" --distance-to-boundary "1." --DoRotate 0], 0, [stdout], [stderr])
    53 AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3 --select-atoms-inside-sphere 0.2 --position "5.63,5.71,5.71" --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
     53AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -I -v 3  --set-shape --shape-type "sphere" --translation "5.63,5.71,5.71" --stretch "0.2,0.2,0.2" --select-atoms-inside-volume --select-atoms-molecules --rotate-around-self 180 --axis "0,1,0"], 0, [stdout], [stderr])
    5454AT_CHECK([../../molecuilder -i waterbox-mirrored.xyz -o xyz -I --select-all-molecules --dipole-correlation --bin-start -0.5 --bin-width 1. --bin-end 359.5 --output-file waterbox-mirrored_values.dat --bin-output-file waterbox-mirrored_histogram.dat], 0, [stdout], [stderr])
    5555AT_CHECK([file=waterbox-mirrored_histogram.dat; diff $file ${abs_top_srcdir}/tests/regression/Analysis/DipoleCorrelation-DiscreteAngles/post/waterbox-mirrored_histogram.dat], 0, [ignore], [ignore])

  • tests/regression/Atoms/RemoveCuboid/testsuite-atoms-remove-cuboid.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
    4545AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
    … …  
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
    5151AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
    5252AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])
    … …  
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    6464AT_CHECK([chmod u+w $file], 0)
    65 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
     65AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
    6666AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
    6767
    … …  
    6969AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    7070AT_CHECK([chmod u+w $file], 0)
    71 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
     71AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
    7272AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/$file], 0, [ignore], [ignore])
    7373
    … …  
    8181AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    8282AT_CHECK([chmod u+w $file], 0)
    83 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
     83AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
    8484AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
    8585AT_CHECK([file=test-withoutcuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-withoutcuboid.xyz-sorted], 0, [ignore], [ignore])
    … …  
    8888AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/pre/test.xyz $file], 0)
    8989AT_CHECK([chmod u+w $file], 0)
    90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-cuboid "2,2,2" --position "9.78,2.64,2.64" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
     90AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "cube" --translation "9.78,2.64,2.64" --stretch "2,2,2" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
    9191AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-cuboid.xyz-sorted], 0, [ignore], [ignore])
    9292AT_CHECK([file=test-cuboid.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveCuboid/post/test-cuboid.xyz-sorted], 0, [ignore], [ignore])

  • tests/regression/Atoms/RemoveSphere/testsuite-atoms-remove-sphere.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
    4545AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
    … …  
    4848AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    4949AT_CHECK([chmod u+w $file], 0)
    50 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r], 0, [stdout], [stderr])
     50AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
    5151AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
    5252AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])
    … …  
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    6464AT_CHECK([chmod u+w $file], 0)
    65 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
     65AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
    6666AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
    6767
    … …  
    6969AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    7070AT_CHECK([chmod u+w $file], 0)
    71 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo], 0, [stdout], [stderr])
     71AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r --undo], 0, [stdout], [stderr])
    7272AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/$file], 0, [ignore], [ignore])
    7373
    … …  
    8181AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    8282AT_CHECK([chmod u+w $file], 0)
    83 AT_CHECK([../../molecuilder -i $file --select-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
     83AT_CHECK([../../molecuilder -i $file --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
    8484AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
    8585AT_CHECK([file=test-withoutsphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-withoutsphere.xyz-sorted], 0, [ignore], [ignore])
    … …  
    8888AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/pre/test.xyz $file], 0)
    8989AT_CHECK([chmod u+w $file], 0)
    90 AT_CHECK([../../molecuilder -i $file --select-all-atoms --unselect-atoms-inside-sphere 7. --position "7.283585982, 3.275186040, 3.535886037" --angle-x 0. --angle-y 0. --angle-z 0. -r --undo --redo], 0, [stdout], [stderr])
     90AT_CHECK([../../molecuilder -i $file --select-all-atoms --set-shape --shape-type "sphere" --translation "7.283585982, 3.275186040, 3.535886037" --stretch "7., 7., 7." --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r --undo --redo], 0, [stdout], [stderr])
    9191AT_CHECK([sort -n $file | grep -v -E "^[[[:digit:]]]+" | grep -v "Created by" >test-sphere.xyz-sorted], 0, [ignore], [ignore])
    9292AT_CHECK([file=test-sphere.xyz-sorted; diff $file ${abs_top_srcdir}/tests/regression/Atoms/RemoveSphere/post/test-sphere.xyz-sorted], 0, [ignore], [ignore])

  • tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid-with-defaults.at

    r09eaac reff536  
    4242AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    4343AT_CHECK([chmod u+w $file], 0)
    44 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr])
     44AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4545AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
    4646
    … …  
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    6464AT_CHECK([chmod u+w $file], 0)
    65 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
     65AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
    6666AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
    6767
    … …  
    7575AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    7676AT_CHECK([chmod u+w $file], 0)
    77 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
     77AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
    7878AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
    7979

  • tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-select-atoms-inside-cuboid.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
    4545
    … …  
    6262AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    6363AT_CHECK([chmod u+w $file], 0)
    64 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo -r], 0, [stdout], [stderr])
     64AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume  --undo -r], 0, [stdout], [stderr])
    6565AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
    6666
    … …  
    7474AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    7575AT_CHECK([chmod u+w $file], 0)
    76 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo --redo -r], 0, [stdout], [stderr])
     76AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume  --undo --redo -r], 0, [stdout], [stderr])
    7777AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsoutsidecuboid.xyz], 0, [ignore], [ignore])
    7878

  • tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-unselect-atoms-inside-cuboid.at

    r09eaac reff536  
    4242AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    4343AT_CHECK([chmod u+w $file], 0)
    44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0 -r], 0, [stdout], [stderr])
     44AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume 0 -r], 0, [stdout], [stderr])
    4545AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
    4646
    … …  
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    6464AT_CHECK([chmod u+w $file], 0)
    65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo -r], 0, [stdout], [stderr])
     65AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume  --undo -r], 0, [stdout], [stderr])
    6666AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/empty.xyz], 0, [ignore], [ignore])
    6767
    … …  
    7575AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
    7676AT_CHECK([chmod u+w $file], 0)
    77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-cuboid "10,10,10" --position "0,0,0" --angle-x 0 --angle-y 0 --angle-z 0  --undo --redo -r], 0, [stdout], [stderr])
     77AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "cube" --translation "0,0,0" --stretch "10, 10, 10" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume  --undo --redo -r], 0, [stdout], [stderr])
    7878AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideCuboid/post/allatomsinsidecuboid.xyz], 0, [ignore], [ignore])
    7979

  • tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-sphere.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
    4545
    … …  
    6262AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    6363AT_CHECK([chmod u+w $file], 0)
    64 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
     64AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
    6565AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
    6666
    … …  
    7474AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    7575AT_CHECK([chmod u+w $file], 0)
    76 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
     76AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10., 10., 10." --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
    7777AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidesphere.xyz], 0, [ignore], [ignore])
    7878

  • tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-select-atoms-inside-tiny-sphere.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 1.65 --position "10,10,10" -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidetinysphere.xyz], 0, [ignore], [ignore])
    4545
    … …  
    6262AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    6363AT_CHECK([chmod u+w $file], 0)
    64 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 1.65 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
     64AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
    6565AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz], 0, [ignore], [ignore])
    6666
    … …  
    7474AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    7575AT_CHECK([chmod u+w $file], 0)
    76 AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-sphere 1.65 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
     76AT_CHECK([../../molecuilder -i $file -v 5 --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --select-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
    7777AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsoutsidetinysphere.xyz], 0, [ignore], [ignore])
    7878

  • tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-sphere.at

    r09eaac reff536  
    4242AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    4343AT_CHECK([chmod u+w $file], 0)
    44 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" -r], 0, [stdout], [stderr])
     44AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
    4545AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
    4646
    … …  
    6363AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    6464AT_CHECK([chmod u+w $file], 0)
    65 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
     65AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
    6666AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
    6767
    … …  
    7575AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    7676AT_CHECK([chmod u+w $file], 0)
    77 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 10 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
     77AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "10,10,10"  --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
    7878AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidesphere.xyz], 0, [ignore], [ignore])
    7979

  • tests/regression/Selection/Atoms/AtomsInsideSphere/testsuite-selection-unselect-atoms-inside-tiny-sphere.at

    r09eaac reff536  
    4141AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    4242AT_CHECK([chmod u+w $file], 0)
    43 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" -r], 0, [stdout], [stderr])
     43AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume -r], 0, [stdout], [stderr])
    4444AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore])
    4545
    … …  
    6262AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    6363AT_CHECK([chmod u+w $file], 0)
    64 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" --undo -r], 0, [stdout], [stderr])
     64AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume --undo -r], 0, [stdout], [stderr])
    6565AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/empty.xyz], 0, [ignore], [ignore])
    6666
    … …  
    7474AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/pre/box.xyz $file], 0)
    7575AT_CHECK([chmod u+w $file], 0)
    76 AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --unselect-atoms-inside-sphere 1.65 --position "10,10,10" --undo --redo -r], 0, [stdout], [stderr])
     76AT_CHECK([../../molecuilder -i $file -v 5 --select-all-atoms --set-shape --shape-type "sphere" --translation "10,10,10" --stretch "1.65, 1.65, 1.65" --angle-x 0. --angle-y 0. --angle-z 0. --unselect-atoms-inside-volume --undo --redo -r], 0, [stdout], [stderr])
    7777AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/tests/regression/Selection/Atoms/AtomsInsideSphere/post/allatomsinsidetinysphere.xyz], 0, [ignore], [ignore])
    7878
Note: See TracChangeset for help on using the changeset viewer.