Changeset d200ae

Timestamp:

Oct 11, 2015, 7:11:15 AM (9 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:

ce9874

Parents:

057c8a

git-author:

Frederik Heber <heber@…> (03/20/14 17:31:42)

git-committer:

Frederik Heber <heber@…> (10/11/15 07:11:15)

Message:

Added new SetValues FragmentForces.

• struct is particle_forces used in fusion maps and vectors.

Location:

src

Files:

• Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (1 diff)
• Fragmentation/Summation/Containers/VMGData.cpp (modified) (1 diff)
• Fragmentation/Summation/Containers/VMGData.hpp (modified) (3 diffs)
• Fragmentation/Summation/Containers/VMGDataFused.hpp (modified) (2 diffs)
• Fragmentation/Summation/Containers/VMGDataMap.hpp (modified) (3 diffs)
• Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp (modified) (1 diff)
• Fragmentation/Summation/SetValues/FragmentForces.cpp (added)
• Fragmentation/Summation/SetValues/FragmentForces.hpp (added)
• Fragmentation/Summation/SetValues/Makefile.am (modified) (2 diffs)

src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

@@ -72 +72 @@
 #include "Fragmentation/Summation/SetValues/Eigenvalues.hpp"
 #include "Fragmentation/Summation/SetValues/Fragment.hpp"
+#include "Fragmentation/Summation/SetValues/FragmentForces.hpp"
 #include "Fragmentation/Summation/SetValues/Histogram.hpp"
 #include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"

src/Fragmentation/Summation/Containers/VMGData.cpp

@@ -54 +54 @@
   ost << "Nuclei long-Range energy: " << data.nuclei_long << std::endl;
   ost << "Electron long-Range energy: " << data.electron_long << std::endl;
+  ost << "Nuclei long-Range forces: " << data.particle_forces << std::endl;
   return ost;
 }

src/Fragmentation/Summation/Containers/VMGData.hpp

@@ -22 +22 @@
 #include <vector>
 
+#include "Fragmentation/Summation/SetValues/FragmentForces.hpp"
 #include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
 
@@ -48 +49 @@
   //!> electron long-range contribution to energy
   double electron_long;
+  //!> force vectors of all nuclei
+  FragmentForces particle_forces;
 
 private:
@@ -61 +64 @@
       ar & nuclei_long;
     ar & electron_long;
+    if (version > 2)
+      ar & particle_forces;
   }
 };
 
-BOOST_CLASS_VERSION(VMGData, 2)
+BOOST_CLASS_VERSION(VMGData, 3)
 
 std::ostream & operator<<(std::ostream &ost, const VMGData &data);

src/Fragmentation/Summation/Containers/VMGDataFused.hpp

@@ -29 +29 @@
   struct nuclei_long {};
   struct electron_long {};
+  // keys for forces
+  struct particle_forces {};
 
   // keys for longrange
-
   struct electron_longrange {};
   struct electron_shortrange {};
@@ -40 +41 @@
   struct total_longrange {};
   struct total_shortrange {};
+
 }
 

src/Fragmentation/Summation/Containers/VMGDataMap.hpp

@@ -18 +18 @@
 #include <boost/mpl/list.hpp>
 
+#include <vector>
+
 #include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
 
 class SamplingGrid;
+class IndexedVectors;
 
 /** This boost::fusion map defines key-value or rather key-type pairs with
@@ -33 +36 @@
     boost::fusion::pair<VMGDataFused::both_sampled_potential, SamplingGrid >,
     boost::fusion::pair<VMGDataFused::nuclei_long, double >,
-    boost::fusion::pair<VMGDataFused::electron_long, double >
+    boost::fusion::pair<VMGDataFused::electron_long, double >,
+    boost::fusion::pair<VMGDataFused::particle_forces, IndexedVectors >
 > VMGDataMap_t;
 
@@ -40 +44 @@
     VMGDataFused::both_sampled_potential,
     VMGDataFused::nuclei_long,
-    VMGDataFused::electron_long
+    VMGDataFused::electron_long,
+        VMGDataFused::particle_forces
 > VMGDataVector_t;
 

src/Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp

@@ -38 +38 @@
   (nuclei_long) \
   (electron_long) \
+  (particle_forces) \
   (electron_longrange) \
   (electron_shortrange) \

src/Fragmentation/Summation/SetValues/Makefile.am

@@ -5 +5 @@
         Fragmentation/Summation/SetValues/Eigenvalues.cpp \
         Fragmentation/Summation/SetValues/Fragment.cpp \
+        Fragmentation/Summation/SetValues/FragmentForces.cpp \
         Fragmentation/Summation/SetValues/Histogram.cpp \
         Fragmentation/Summation/SetValues/IndexedVectors.cpp \
@@ -13 +14 @@
         Fragmentation/Summation/SetValues/Eigenvalues.hpp \
         Fragmentation/Summation/SetValues/Fragment.hpp \
+        Fragmentation/Summation/SetValues/FragmentForces.hpp \
         Fragmentation/Summation/SetValues/Histogram.hpp \
         Fragmentation/Summation/SetValues/IndexedVectors.hpp \