Changeset 1e565c for src

Timestamp:

Jul 8, 2013, 2:22:02 PM (11 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:

919c8a

Parents:

7e5b94

git-author:

Frederik Heber <heber@…> (05/09/13 13:35:50)

git-committer:

Frederik Heber <heber@…> (07/08/13 14:22:02)

Message:

Removed SaturationPotential.

• SaturationPotential can be seen as a precursor to CompoundPotential and with the latter in effect has no more reason to be present.

Location:

src/Potentials

Files:

• Makefile.am (modified) (2 diffs)
• PotentialFactory.cpp (modified) (1 diff)
• Specifics/PotentialTypes.def (modified) (1 diff)
• Specifics/SaturationPotential.cpp (deleted)
• Specifics/SaturationPotential.hpp (deleted)

src/Potentials/Makefile.am

@@ -13 +13 @@
   Potentials/Specifics/PairPotential_Harmonic.cpp \
   Potentials/Specifics/PairPotential_Morse.cpp \
-  Potentials/Specifics/PotentialTypes.cpp \
-  Potentials/Specifics/SaturationPotential.cpp
+  Potentials/Specifics/PotentialTypes.cpp
 
 POTENTIALSHEADER = \
@@ -35 +34 @@
   Potentials/Specifics/PairPotential_Angle.hpp \
   Potentials/Specifics/PairPotential_Harmonic.hpp \
-  Potentials/Specifics/PairPotential_Morse.hpp \
-  Potentials/Specifics/SaturationPotential.hpp
+  Potentials/Specifics/PairPotential_Morse.hpp
   
 BUILT_SOURCES += AllPotentialHeaders.hpp

src/Potentials/PotentialFactory.cpp

@@ -113 +113 @@
   case harmonic_angle:
       return new PairPotential_Angle(types);
-  case saturation:
-      return new SaturationPotential(types);
   default:
     ASSERT(0, "PotentialFactory::createInstance() - unknown potential desired to create.");

src/Potentials/Specifics/PotentialTypes.def

@@ -1 +1 @@
 //!> preprocessor sequence of all known potential types. Just add new parser here
-#define POTENTIALSEQUENCE (constant)(tersoff)(morse)(harmonic)(harmonic_angle)(saturation)
+#define POTENTIALSEQUENCE (constant)(tersoff)(morse)(harmonic)(harmonic_angle)
 //!> Number of enumerations calculate automatically
 #define PotentialTypes_END BOOST_PP_SEQ_SIZE(POTENTIALSEQUENCE)