Changeset 67fec1 for src/Jobs

Timestamp:

Dec 10, 2012, 10:10:59 AM (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:

cd2591

Parents:

82cbe4

git-author:

Frederik Heber <heber@…> (09/13/12 08:17:08)

git-committer:

Frederik Heber <heber@…> (12/10/12 10:10:59)

Message:

Changed VMGDataMap to contain entries for electron, nuclei, and total contributions.

• due to now sampled potential for nuclei, we store these in the table file as well and also the difference as the total contribution.

Location:

src/Jobs

Files:

• VMGDataFused.hpp (modified) (1 diff)
• VMGDataMap.hpp (modified) (1 diff)
• VMGData_printKeyNames.hpp (modified) (1 diff)

src/Jobs/VMGDataFused.hpp

@@ -31 +31 @@
   // keys for longrange
 
-  struct potential_longrange {};
-  struct potential_shortrange {};
-  struct energy_longrange {};
-  struct energy_shortrange {};
+  struct electron_longrange {};
+  struct electron_shortrange {};
+  struct nuclei_longrange {};
+  struct nuclei_shortrange {};
+  struct total_longrange {};
+  struct total_shortrange {};
 }
 

src/Jobs/VMGDataMap.hpp

@@ -49 +49 @@
  */
 typedef boost::fusion::map<
-    boost::fusion::pair<VMGDataFused::potential_longrange, double >,
-    boost::fusion::pair<VMGDataFused::potential_shortrange, double >,
-    boost::fusion::pair<VMGDataFused::energy_longrange, double >,
-    boost::fusion::pair<VMGDataFused::energy_shortrange, double >
+    boost::fusion::pair<VMGDataFused::electron_longrange, double >,
+    boost::fusion::pair<VMGDataFused::electron_shortrange, double >,
+    boost::fusion::pair<VMGDataFused::nuclei_longrange, double >,
+    boost::fusion::pair<VMGDataFused::nuclei_shortrange, double >,
+    boost::fusion::pair<VMGDataFused::total_longrange, double >,
+    boost::fusion::pair<VMGDataFused::total_shortrange, double >
 > VMGDataLongRangeMap_t;
 
 typedef boost::mpl::list<
-    VMGDataFused::potential_longrange,
-    VMGDataFused::potential_shortrange,
-    VMGDataFused::energy_longrange,
-    VMGDataFused::energy_shortrange
+    VMGDataFused::electron_longrange,
+    VMGDataFused::electron_shortrange,
+    VMGDataFused::nuclei_longrange,
+    VMGDataFused::nuclei_shortrange,
+    VMGDataFused::total_longrange,
+    VMGDataFused::total_shortrange
 > VMGDataLongRangeVector_t;
 

src/Jobs/VMGData_printKeyNames.hpp

@@ -33 +33 @@
   (energy_potential) \
   (energy_long) \
-  (potential_longrange) \
-  (potential_shortrange) \
-  (energy_longrange) \
-  (energy_shortrange)
+  (electron_longrange) \
+  (electron_shortrange) \
+  (nuclei_longrange) \
+  (nuclei_shortrange) \
+  (total_longrange) \
+  (total_shortrange)
 
 /// we take note of the number of keys in tokensequence as (local) loop bounds below