Changeset 4dc309

Timestamp:

Nov 15, 2012, 5:31:06 PM (12 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:

98d03b

Parents:

a367b8

git-author:

Michael Ankele <ankele@…> (09/06/12 14:54:42)

git-committer:

Frederik Heber <heber@…> (11/15/12 17:31:06)

Message:

SetShapeAction added

Files:

• src/Actions/GlobalListOfActions.hpp (modified) (1 diff)
• src/Actions/Makefile.am (modified) (4 diffs)
• src/Actions/ShapeAction/SetShapeAction.cpp (added)
• src/Actions/ShapeAction/SetShapeAction.def (added)
• src/Actions/ShapeAction/SetShapeAction.hpp (added)
• src/UIElements/CommandLineUI/CommandLineParser.cpp (modified) (2 diffs)
• src/UIElements/CommandLineUI/CommandLineParser.hpp (modified) (1 diff)
• src/UIElements/Menu/MenuDescription.cpp (modified) (3 diffs)
• tests/Python/AllActions/options.dat (modified) (1 diff)

src/Actions/GlobalListOfActions.hpp

@@ -117 +117 @@
   (FragmentationFragmentation) \
   (FillRegularGrid) \
-  (FillSphericalSurface)
+  (FillSphericalSurface) \
+  (ShapeSetShape)
 
 // we need to append the automation action in case we have the JobMarket

src/Actions/Makefile.am

@@ -60 +60 @@
   ${SELECTIONATOMACTIONSOURCE} \
   ${SELECTIONMOLECULEACTIONSOURCE} \
+  ${SHAPEACTIONSOURCE} \
   ${TESSELATIONACTIONSOURCE} \
   $(UNDOACTIONSOURCE) \
@@ -76 +77 @@
   ${SELECTIONATOMACTIONHEADER} \
   ${SELECTIONMOLECULEACTIONHEADER} \
+  ${SHAPEACTIONHEADER} \
   ${TESSELATIONACTIONHEADER} \
   $(UNDOACTIONHEADER) \
@@ -92 +94 @@
   ${SELECTIONATOMACTIONDEFS} \
   ${SELECTIONMOLECULEACTIONDEFS} \
+  ${SHAPEACTIONDEFS} \
   ${TESSELATIONACTIONDEFS} \
   $(UNDOACTIONDEFS) \
@@ -399 +402 @@
   Actions/SelectionAction/Molecules/NotMoleculeOfAtomAction.def
         
+SHAPEACTIONSOURCE = \
+  Actions/ShapeAction/SetShapeAction.cpp
+SHAPEACTIONHEADER = \
+  Actions/ShapeAction/SetShapeAction.hpp
+SHAPEACTIONDEFS = \
+  Actions/ShapeAction/SetShapeAction.def
+        
 TESSELATIONACTIONSOURCE = \
   Actions/TesselationAction/ConvexEnvelopeAction.cpp \
-  Actions/TesselationAction/NonConvexEnvelopeAction.cpp               
+  Actions/TesselationAction/NonConvexEnvelopeAction.cpp
 TESSELATIONACTIONHEADER = \
   Actions/TesselationAction/ConvexEnvelopeAction.hpp \

src/UIElements/CommandLineUI/CommandLineParser.cpp

@@ -67 +67 @@
   command("Command options"),
   fill("fill options"),
+  shape("shape options"),
   fragmentation("Fragmentation options"),
   graph("Graph options"),
@@ -82 +83 @@
   CmdParserLookup["edit"] = &edit;
   CmdParserLookup["fill"] = &fill;
+  CmdParserLookup["shape"] = &shape;
   CmdParserLookup["fragmentation"] = &fragmentation;
   CmdParserLookup["graph"] = &graph;

src/UIElements/CommandLineUI/CommandLineParser.hpp

@@ -59 +59 @@
   po::options_description edit;
   po::options_description fill;
+  po::options_description shape;
   po::options_description fragmentation;
   po::options_description graph;

src/UIElements/Menu/MenuDescription.cpp

@@ -71 +71 @@
   MenuPositionMap->insert(std::make_pair("selection",TopPosition("edit",4)));
   MenuPositionMap->insert(std::make_pair("tesselation",TopPosition("tools",2)));
+  MenuPositionMap->insert(std::make_pair("shape",TopPosition("tools",6)));
   MenuPositionMap->insert(std::make_pair("tools",TopPosition("",4)));
   MenuPositionMap->insert(std::make_pair("world",TopPosition("",1)));
@@ -86 +87 @@
   MenuDescriptionsMap->insert(std::make_pair("selection","Select atoms/molecules"));
   MenuDescriptionsMap->insert(std::make_pair("tesselation","Tesselate molecules"));
+  MenuDescriptionsMap->insert(std::make_pair("shape","Edit shapes"));
   MenuDescriptionsMap->insert(std::make_pair("tools","Various tools"));
   MenuDescriptionsMap->insert(std::make_pair("world","Edit world"));
@@ -101 +103 @@
   MenuNameMap->insert(std::make_pair("selection","Selection"));
   MenuNameMap->insert(std::make_pair("tesselation","Tesselation"));
+  MenuNameMap->insert(std::make_pair("shape","Shape"));
   MenuNameMap->insert(std::make_pair("tools","Tools"));
   MenuNameMap->insert(std::make_pair("world","Globals"));

tests/Python/AllActions/options.dat

@@ -178 +178 @@
 set-tremolo-atomdata    "ATOMDATA type id x=3"
 set-world-time  "10"
+shape-type      "sphere"
 skiplines       "1"
 skiplines       "2"
 start-step      "0"
 stretch-bond    "1.5"
+stretch "1. 1. 1."
 suspend-in-water        "1.0"
 tesselation-radius      "5."
 time-step-zero  "0"
 translate-atoms "1. 0. 0."
+translation     "0. 0. 0."
 unselect-atom-by-element        "1"
 unselect-atom-by-element        "4"