Changeset 1d9b7d2

Timestamp:

Jul 25, 2010, 7:39:22 PM (15 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:

8d4aa1

Parents:

898e0a

git-author:

Frederik Heber <heber@…> (07/25/10 19:37:53)

git-committer:

Frederik Heber <heber@…> (07/25/10 19:39:22)

Message:

TESTFIX: Tesselation/* all needed replacement of option --molecule-by-id by action --select-molecule-by-id in front of, Action changes.

• MapOfActions: removed sphere-radius.
• NonConvexEnvelopeAction: own argument is now sphere-radius, molecule is by selection.
• ConvexEnvelopeAction: argument is void, molecule is by selection.

Files:

• src/Actions/MapOfActions.cpp (modified) (5 diffs)
• src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp (modified) (2 diffs)
• tests/regression/testsuite-tesselation.at (modified) (4 diffs)

src/Actions/MapOfActions.cpp

@@ -238 +238 @@
   DescriptionMap["select-atom-by-id"] = "select an atom by index";
   DescriptionMap["select-molecule-by-id"] = "select a molecule by index";
-  DescriptionMap["sphere-radius"] = "radius of tesselation sphere";
   DescriptionMap["start-step"] = "first or start step";
   DescriptionMap["unselect-atom-by-id"] = "unselect an atom by index";
@@ -292 +291 @@
   TypeMap["change-element"] = &typeid(element);
   TypeMap["change-molname"] = &typeid(std::string);
-  TypeMap["convex-envelope"] = &typeid(molecule);
+  TypeMap["convex-envelope"] = &typeid(void);
   TypeMap["default-molname"] = &typeid(std::string);
   TypeMap["depth-first-search"] = &typeid(double);
@@ -302 +301 @@
   TypeMap["linear-interpolate"] = &typeid(std::string);
   TypeMap["molecular-volume"] = &typeid(molecule);
-  TypeMap["nonconvex-envelope"] = &typeid(molecule);
+  TypeMap["nonconvex-envelope"] = &typeid(double);
   TypeMap["output"] = &typeid(void);
   TypeMap["parse-xyz"] = &typeid(std::string);
@@ -346 +345 @@
   TypeMap["select-atom-by-id"] = &typeid(atom);
   TypeMap["select-molecule-by-id"] = &typeid(molecule);
-  TypeMap["sphere-radius"] = &typeid(double);
   TypeMap["start-step"] = &typeid(int);
   TypeMap["unselect-atom-by-id"] = &typeid(atom);
@@ -511 +509 @@
   hidden.insert("select-atom-by-id");
   hidden.insert("select-molecule-by-id");
-  hidden.insert("sphere-radius");
   hidden.insert("start-step");
   hidden.insert("unselect-atom-by-id");

src/Actions/TesselationAction/NonConvexEnvelopeAction.cpp

@@ -52 +52 @@
   Dialog *dialog = UIFactory::getInstance().makeDialog();
 
-  dialog->queryEmpty(NAME, MapOfActions::getInstance().getDescription(NAME));
+  dialog->queryDouble(NAME, MapOfActions::getInstance().getDescription(NAME));
   dialog->queryString("nonconvex-file", MapOfActions::getInstance().getDescription("nonconvex-file"));
-  dialog->queryDouble("sphere-radius", MapOfActions::getInstance().getDescription("sphere-radius"));
 
   return dialog;
@@ -66 +65 @@
   clock_t start,end;
 
+  ValueStorage::getInstance().queryCurrentValue(NAME, SphereRadius);
   ValueStorage::getInstance().queryCurrentValue("nonconvex-file", filename);
-  ValueStorage::getInstance().queryCurrentValue("sphere-radius", SphereRadius);
 
   for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {

tests/regression/testsuite-tesselation.at

@@ -4 +4 @@
 AT_KEYWORDS([Tesselation])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/pre/* .], 0)
-AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -N 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
 #AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/1/post/$file], 0, [ignore], [ignore])
@@ -12 +12 @@
 AT_SETUP([Tesselation - Convex Envelope])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/pre/* .], 0)
-AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --convex-envelope 0 --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --convex-envelope --convex-file ConvexEnvelope --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/2/post/$file], 0, [ignore], [ignore])
@@ -22 +22 @@
 AT_SETUP([Tesselation - Big non-Convex Envelope])
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/pre/* .], 0)
-AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ -N 0 --sphere-radius 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 -N 4. --nonconvex-file NonConvexEnvelope], 0, [stdout], [stderr])
 AT_CHECK([file=NonConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
 #AT_CHECK([file=NonConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/3/post/$file], 0, [ignore], [ignore])
@@ -30 +30 @@
 #AT_SETUP([Tesselation - big convex Envelope])
 #AT_CHECK([/bin/cp -f ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/pre/* .], 0)
-#AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --convex-envelope ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
+#AT_CHECK([../../molecuilder -i test.conf -e ${abs_top_srcdir}/src/ --select-molecule-by-id 0 --convex-envelope ConvexEnvelope NonConvexEnvelope], 0, [stdout], [stderr])
 #AT_CHECK([file=ConvexEnvelope.dat; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])
 #AT_CHECK([file=ConvexEnvelope.r3d; diff $file ${abs_top_srcdir}/${AUTOTEST_PATH}/Tesselation/4/post/$file], 0, [ignore], [ignore])