Changeset c42e60 for src/Makefile.am

Timestamp:

Dec 16, 2010, 5:32:23 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:

1a0987

Parents:

fc5c3a

git-author:

Frederik Heber <heber@…> (12/11/10 21:05:11)

git-committer:

Frederik Heber <heber@…> (12/16/10 17:32:23)

Message:

Two new descriptors: AtomOfMoleculeSelection, MoleculeOfAtomSelection. Rewrote associated SelectionActions.

• AtomOfMoleculeSelectionDescriptor: represents all atoms of currently selected molecules
• MoleculeOfAtomSelectionDescriptor: represents all molecules of currently selected atoms
• rewrote Selection(Not)AllAtomsOfMoleculeAction: simply uses selectAllAtoms() and descriptor, no parameter anymore
• rewrote Selection(Not)MoleculeOfAtomAction: simply uses selectedAllMolecules() and descriptor, no parameter anymore
• renamed (un)select-molecule-of-atom to (un)select-atoms-molecules.

That is, the SelectionActions are meant to use one selection and turn the
other accordingly. It is a sort of exchange between the two. I can convert
a selection of atoms to molecules and vica versa, but this "mapping" is NOT
injective but always surjective.

Testchange:

• Selection/Atoms/testsuite-selection-atoms-of-molecule.at: Due to the absent parameter now, we first select the molecule by id and then ...

File:

• src/Makefile.am (modified) (5 diffs)

src/Makefile.am

@@ -84 +84 @@
 
   
-DESCRIPTORSOURCE = Descriptors/AtomDescriptor.cpp \
+DESCRIPTORSOURCE = \
+        Descriptors/AtomDescriptor.cpp \
   Descriptors/AtomIdDescriptor.cpp \
+  Descriptors/AtomOfMoleculeSelectionDescriptor.cpp \
   Descriptors/AtomSelectionDescriptor.cpp \
   Descriptors/AtomShapeDescriptor.cpp \
@@ -93 +95 @@
   Descriptors/MoleculeIdDescriptor.cpp \
   Descriptors/MoleculeNameDescriptor.cpp \
+  Descriptors/MoleculeOfAtomSelectionDescriptor.cpp \
   Descriptors/MoleculeOrderDescriptor.cpp \
   Descriptors/MoleculePtrDescriptor.cpp \
@@ -98 +101 @@
                                    
 
-DESCRIPTORHEADER = Descriptors/AtomDescriptor.hpp \
+DESCRIPTORHEADER = \
+        Descriptors/AtomDescriptor.hpp \
   Descriptors/AtomIdDescriptor.hpp \
+  Descriptors/AtomOfMoleculeSelectionDescriptor.hpp \
   Descriptors/AtomSelectionDescriptor.hpp \
   Descriptors/AtomShapeDescriptor.hpp \
@@ -107 +112 @@
   Descriptors/MoleculeIdDescriptor.hpp \
   Descriptors/MoleculeNameDescriptor.hpp \
+  Descriptors/MoleculeOfAtomSelectionDescriptor.hpp \
   Descriptors/MoleculeOrderDescriptor.hpp \
   Descriptors/MoleculePtrDescriptor.hpp \
-  Descriptors/MoleculeSelectionDescriptor.cpp
+  Descriptors/MoleculeSelectionDescriptor.hpp
+  
+DESCRIPTORIMPLHEADER = \
+        Descriptors/AtomDescriptor_impl.hpp \
+  Descriptors/AtomIdDescriptor_impl.hpp \
+  Descriptors/AtomOfMoleculeSelectionDescriptor_impl.hpp \
+  Descriptors/AtomSelectionDescriptor_impl.hpp \
+  Descriptors/AtomShapeDescriptor_impl.hpp \
+  Descriptors/AtomTypeDescriptor_impl.hpp \
+  Descriptors/MoleculeDescriptor_impl.hpp \
+  Descriptors/MoleculeFormulaDescriptor_impl.hpp \
+  Descriptors/MoleculeIdDescriptor_impl.hpp \
+  Descriptors/MoleculeNameDescriptor_impl.hpp \
+  Descriptors/MoleculeOfAtomSelectionDescriptor_impl.hpp \
+  Descriptors/MoleculeOrderDescriptor_impl.hpp \
+  Descriptors/MoleculePtrDescriptor_impl.hpp \
+  Descriptors/MoleculeSelectionDescriptor_impl.hpp
   
 THERMOSTATSOURCE = \
@@ -193 +215 @@
   ${SHAPEHEADER} \
   ${DESCRIPTORHEADER} \
+  ${DESCRIPTORIMPLHEADER} \
   ${THERMOSTATHEADER} \
   ${TESSELATIONHEADER} \