Changeset 23d7ff

Timestamp:

Feb 10, 2011, 7:09:31 PM (14 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:

844b2e

Parents:

528b3e

git-author:

Frederik Heber <heber@…> (02/10/11 18:35:12)

git-committer:

Frederik Heber <heber@…> (02/10/11 19:09:31)

Message:

Added default rotation angles to (Not)AllAtomsInsideCuboidAction.

• also added check to Action cstor such that options for different Actions still have type, same short form, and default value.
• TEST: Selection/Atoms/AllAtomsInsideCuboid - new regression test with defaults.

Files:

• src/Actions/Action.cpp (modified) (1 diff)
• src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def (modified) (2 diffs)
• src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def (modified) (1 diff)
• tests/regression/Selection/Atoms/AtomsInsideCuboid/testsuite-selection-atoms-inside-cuboid.at (modified) (1 diff)

src/Actions/Action.cpp

@@ -71 +71 @@
               " of Action "+
               std::string(getName())+
-              " is already present with different type!"
+              " is already present with different type: "
+              +toString(PresentOption->getType())+" != "+toString(optioniter->second->getType())
+          )
+      );
+      ASSERT(PresentOption->getDefaultValue() == optioniter->second->getDefaultValue(),
+          ("Action::Action() - option to add "+
+              std::string(optioniter->first)+
+              " of Action "+
+              std::string(getName())+
+              " is already present with different default value: "
+              +PresentOption->getDefaultValue()+" != "+optioniter->second->getDefaultValue()
+          )
+      );
+      ASSERT(PresentOption->getShortForm() == optioniter->second->getShortForm(),
+          ("Action::Action() - option to add "+
+              std::string(optioniter->first)+
+              " of Action "+
+              std::string(getName())+
+              " is already present with different short form: "
+              +PresentOption->getShortForm()+" != "+optioniter->second->getShortForm()
           )
       );

src/Actions/SelectionAction/Atoms/AllAtomsInsideCuboidAction.def

@@ -7 +7 @@
 
 // all includes and forward declarations necessary for non-integral types below
-#include "Actions/Values.hpp"
-
-class Vector;
-class Shape;
+#include "LinearAlgebra/Vector.hpp"
+#include "Shapes/Shape.hpp"
+class atom;
 
 // i.e. there is an integer with variable name Z that can be found in
@@ -18 +17 @@
 #define paramtokens ("select-atoms-inside-cuboid")("position")("angle-x")("angle-y")("angle-z")
 #define paramdescriptions ("dimensions of cuboid")("position in R^3 space")("angle of a rotation around x axis")("angle of a rotation around y axis")("angle of a rotation around z axis")
-#undef paramdefaults
+#define paramdefaults (NODEFAULT)(NODEFAULT)("0.")("0.")("0.")
 #define paramreferences (extension)(position)(Xangle)(Yangle)(Zangle)
 

src/Actions/SelectionAction/Atoms/NotAllAtomsInsideCuboidAction.def

@@ -18 +18 @@
 #define paramtokens ("unselect-atoms-inside-cuboid")("position")("angle-x")("angle-y")("angle-z")
 #define paramdescriptions ("dimension of cuboid")("position in R^3 space")("angle of a rotation around x axis")("angle of a rotation around y axis")("angle of a rotation around z axis")
-#undef paramdefaults
+#define paramdefaults (NODEFAULT)(NODEFAULT)("0.")("0.")("0.")
 #define paramreferences (extension)(position)(Xangle)(Yangle)(Zangle)
 

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

@@ -12 +12 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
 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])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
+# check size of cuboid
+AT_SKIP_IF([! awk '' < /dev/null])  # check whether awk is there
+AT_SKIP_IF([! cat >/dev/null < /dev/null])  # check whether cat is there
+AT_SKIP_IF([! wc -l /dev/null])  # check whether wc is there
+AT_CHECK([cat < $file | awk -F" " '{ if (($2 > 10) || ($3 > 10) || ($4 > 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
+AT_CHECK([fgrep "838" stdout], 0, [ignore], [ignore])
+AT_CHECK([cat < $file | awk -F" " '{ if (($2 < 10) && ($3 < 10) && ($4 < 10)) print $1,$2,$3,$4;}' | wc -l], 0, [stdout], [ignore])
+AT_CHECK([fgrep "1" stdout], 0, [ignore], [ignore])
+AT_CLEANUP
+
+AT_SETUP([Selection - All atoms inside cuboid with defaults])
+AT_KEYWORDS([selection,cuboid])
+file=allatomsoutsidecuboid.xyz
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" -r], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo -r], 0, [stdout], [stderr])
+AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz], 0, [ignore], [ignore])
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/pre/box.xyz $file], 0)
+AT_CHECK([../../molecuilder -i $file -v 5 --select-atoms-inside-cuboid "10,10,10" --position "0,0,0" --undo --redo -r], 0, [stdout], [stderr])
 AT_CHECK([diff -I '.*Created by molecuilder.*' $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Selection/Atoms/AtomsInsideCuboid/post/$file], 0, [ignore], [ignore])
 # check size of cuboid