Changeset d12d621 for src/Jobs/MPQCData.hpp

Timestamp:

Nov 14, 2012, 10:02:51 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:

28c025

Parents:

2764e0

git-author:

Frederik Heber <heber@…> (07/25/12 18:26:01)

git-committer:

Frederik Heber <heber@…> (11/14/12 10:02:51)

Message:

VMGJob, MPQCJob, and MPQCData now contain information how to sample the density.

• begin, size, and level are stored in the classes. Additionally, InterfaceVMG stores the level as VMG::Interface::levelMax is private.
• We obtain begin and size via the domain size of the system, the level is set via an arbitrary constant that later has to be adapted to the required accuracy.
• MPQCJob is uses by mpqc to place the infor in resulting MPQCData, wherefrom VMGJobs are constructed that now also contain the vector of sample points.

File:

• src/Jobs/MPQCData.hpp (modified) (2 diffs)

src/Jobs/MPQCData.hpp

@@ -67 +67 @@
 
   /// Density
-  typedef std::vector<double> grid_type;
-  grid_type density;
+  struct density_t {
+    //!> Begin (min coordinates) of grid in real space
+    double begin[3];
+    //!> edge length of cubic(!) domain
+    double size;
+    //!> level of the grid, hence \f$2^\text{level}\f$
+    int level;
+
+    //!> typedef for vector of samples grids
+    typedef std::vector<double> grid_type;
+    //!> vector of sample points in order x, y, z
+    grid_type sampled_grid;
+  } density;
 
   /// Timing structure
@@ -98 +109 @@
     ar & energies.eigenvalues;
     ar & forces;
-    ar & density;
+    int i;
+    for (int i=0; i<3; ++i)
+      ar & density.begin[i];
+    ar & density.size;
+    ar & density.level;
+    ar & density.sampled_grid;
     ar & times.walltime;
     ar & times.cputime;