Changeset c449d9

Timestamp:

Aug 28, 2010, 12:57:57 AM (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:

7d8342

Parents:

af2c424

git-author:

Frederik Heber <heber@…> (08/27/10 21:05:18)

git-committer:

Frederik Heber <heber@…> (08/28/10 00:57:57)

Message:

Added new Action ConstructBondGraphAction.

Location:

src/Actions

Files:

• FragmentationAction/ConstructBondGraphAction.cpp (added)
• FragmentationAction/ConstructBondGraphAction.def (added)
• FragmentationAction/ConstructBondGraphAction.hpp (added)
• Makefile.am (modified) (1 diff)
• MapOfActions.cpp (modified) (4 diffs)

src/Actions/Makefile.am

@@ -76 +76 @@
 
 FRAGMENTATIONACTIONSOURCE = \
+  FragmentationAction/ConstructBondGraphAction.cpp \
   FragmentationAction/DepthFirstSearchAction.cpp \
   FragmentationAction/FragmentationAction.cpp \
   FragmentationAction/SubgraphDissectionAction.cpp               
 FRAGMENTATIONACTIONHEADER = \
+  FragmentationAction/ConstructBondGraphAction.hpp \
   FragmentationAction/DepthFirstSearchAction.hpp \
   FragmentationAction/FragmentationAction.hpp \

src/Actions/MapOfActions.cpp

@@ -212 +212 @@
   DescriptionMap["clear-atom-selection"] = "clear the atom selection";
   DescriptionMap["clear-molecule-selection"] = "clear the molecule selection";
+  DescriptionMap["construct-bondgraph"] = "construct the bond graph of the selected atoms";
   DescriptionMap["convex-envelope"] = "create the convex envelope for a molecule";
   DescriptionMap["default-molname"] = "set the default name of new molecules";
@@ -349 +350 @@
   TypeMap["clear-atom-selection"] = &typeid(void);
   TypeMap["clear-molecule-selection"] = &typeid(void);
+  TypeMap["construct-bondgraph"] = &typeid(void);
   TypeMap["convex-envelope"] = &typeid(void);
   TypeMap["default-molname"] = &typeid(std::string);
@@ -483 +485 @@
   MenuContainsActionMap.insert( pair<std::string, std::string> ("command", "version") );
 
+  MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "construct-bondgraph") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "depth-first-search") );
   MenuContainsActionMap.insert( pair<std::string, std::string> ("fragmentation", "fragment-mol") );
@@ -555 +558 @@
   generic.insert("clear-atom-selection");
   generic.insert("clear-molecule-selection");
+  generic.insert("construct-bondgraph");
   generic.insert("convex-envelope");
         generic.insert("default-molname");