Changeset 28c025 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:

442cee

Parents:

d12d621

git-author:

Frederik Heber <heber@…> (07/26/12 08:45:44)

git-committer:

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

Message:

Added SamplingGrid and SamplingGridProperties to contain information about sampled 3D function.

• MPQCData, MPQCJob, and VMGJob now contain instances of SamplingGrid (Properties).

File:

• src/Jobs/MPQCData.hpp (modified) (4 diffs)

src/Jobs/MPQCData.hpp

@@ -20 +20 @@
 #include <vector>
 
+#include "Jobs/Grid/SamplingGrid.hpp"
+
 class MPQCCommandJob;
 class MPQCCommandJobTest;
@@ -37 +39 @@
   friend std::ostream & operator<<(std::ostream &ost, const MPQCData &data);
 public:
+  /** Constructor for class MPQCData with full sampling information.
+   *
+   * \param _props properties of the grid
+   */
+  MPQCData(const SamplingGridProperties &_props);
+
+  /** Default Constructor for class MPQCData.
+   *
+   */
+  MPQCData();
+
   bool operator==(const MPQCData &other) const;
 
@@ -67 +80 @@
 
   /// 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;
+  SamplingGrid sampled_grid;
 
   /// Timing structure
@@ -109 +110 @@
     ar & energies.eigenvalues;
     ar & forces;
-    int i;
-    for (int i=0; i<3; ++i)
-      ar & density.begin[i];
-    ar & density.size;
-    ar & density.level;
-    ar & density.sampled_grid;
+    ar & sampled_grid;
     ar & times.walltime;
     ar & times.cputime;