Changeset c889b7 for src/Jobs/Grid

Timestamp:

Nov 14, 2012, 3:41:02 PM (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:

cb3363

Parents:

4adfba

git-author:

Frederik Heber <heber@…> (07/30/12 08:12:02)

git-committer:

Frederik Heber <heber@…> (11/14/12 15:41:02)

Message:

Extended SamplingGrid to be usable as SetValue.

• added operator+=() and operator-=().
• added unit tests for SamplingGrid and SamplingGridProperties.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (2 diffs)
• SamplingGrid.hpp (modified) (6 diffs)
• SamplingGridProperties.cpp (modified) (1 diff)
• SamplingGridProperties.hpp (modified) (1 diff)
• unittests/Makefile.am (added)
• unittests/SamplingGridPropertiesUnitTest.cpp (added)
• unittests/SamplingGridPropertiesUnitTest.hpp (added)
• unittests/SamplingGridUnitTest.cpp (added)
• unittests/SamplingGridUnitTest.hpp (added)

src/Jobs/Grid/SamplingGrid.cpp

@@ -42 +42 @@
 #include "Jobs/Grid/SamplingGrid.hpp"
 
+#include "CodePatterns/Assert.hpp"
 
 SamplingGrid::SamplingGrid(const double _begin[3],
     const double _size,
     const int _level,
-    const std::vector<double> &_sampled_grid) :
+    const sampledvalues_t &_sampled_grid) :
   SamplingGridProperties(_begin, _size, _level),
   sampled_grid(_sampled_grid)
@@ -60 +61 @@
 {}
 
+SamplingGrid::SamplingGrid(
+    const SamplingGridProperties &_props,
+    const sampledvalues_t &_sampled_grid) :
+  SamplingGridProperties(_props),
+  sampled_grid(_sampled_grid)
+{}
+
 SamplingGrid::~SamplingGrid()
 {}
+
+SamplingGrid& SamplingGrid::operator=(const SamplingGrid& other)
+{
+  // check for self-assignment
+  if (this != &other) {
+    static_cast<SamplingGridProperties &>(*this) = other;
+    sampled_grid = other.sampled_grid;
+  }
+  return *this;
+}
+
+void SamplingGrid::superposeOtherGrids(const SamplingGrid &other, const double prefactor)
+{
+  // check that grids are compatible
+  if (isCompatible(other)) {
+    // then add other's grid onto this one
+    sampledvalues_t::iterator iter = sampled_grid.begin();
+    sampledvalues_t::const_iterator otheriter = other.sampled_grid.begin();
+    for(; iter != sampled_grid.end(); ++iter, ++otheriter )
+      *iter += prefactor * (*otheriter);
+  } else {
+    ASSERT(0, "SamplingGrid::superposeOtherGrids() - superposing incompatible grids is so far not in the cards.");
+  }
+}
+
+std::ostream & operator<<(std::ostream &ost, const SamplingGrid& other)
+{
+  return ost;
+}
 
 // we need to explicitly instantiate the serialization functions as

src/Jobs/Grid/SamplingGrid.hpp

@@ -14 +14 @@
 #endif
 
+#include <iosfwd>
 #include <vector>
 
@@ -22 +23 @@
 
 class MPQCData;
+class SamplingGridTest;
 
 /** This class stores a sample function on a three-dimensional grid.
  *
  */
-class SamplingGrid : public SamplingGridProperties {
+class SamplingGrid : public SamplingGridProperties
+{
+  //!> grant unit test access to private parts
+  friend class SamplingGridTest;
+  //!> grant output operator access
+  friend std::ostream & operator<<(std::ostream &ost, const SamplingGrid& other);
 public:
+  //!> typedef for sampled values
+  typedef std::vector< double > sampledvalues_t;
+
   /** Constructor for class SamplingGrid.
    *
@@ -38 +48 @@
       const double _size,
       const int _level,
-      const std::vector<double> &_sampled_grid);
+      const sampledvalues_t &_sampled_grid);
 
   /** Copy constructor for class SamplingGrid.
@@ -52 +62 @@
   SamplingGrid(const SamplingGridProperties &_props);
 
+  /** Copy constructor for class SamplingGrid from SamplingGridProperties.
+   *
+   * \param _props properties to copy
+   * \param _sampled_grid sample points
+   */
+  SamplingGrid(
+      const SamplingGridProperties &_props,
+      const sampledvalues_t &_sampled_grid);
+
   /** default cstor.
    */
@@ -59 +78 @@
   virtual ~SamplingGrid();
 
+  /** Assignment operator.
+   *
+   * \param other other instance to assign ourselves to
+   */
+  SamplingGrid& operator=(const SamplingGrid& other);
+
+  /** Addition operator with another SamplingGrid instance \a other.
+   *
+   * \param other other instance to sum onto this one.
+   * \return ref to this instance
+   */
+  SamplingGrid& operator+=(const SamplingGrid& other)
+  {
+    superposeOtherGrids(other, +1.);
+    return *this;
+  }
+
+  /** Subtraction operator with another SamplingGrid instance \a other.
+   *
+   * \param other other instance to subtract from this one.
+   * \return ref to this instance
+   */
+  SamplingGrid& operator-=(const SamplingGrid& other)
+  {
+    superposeOtherGrids(other, -1.);
+    return *this;
+  }
+
+private:
+  /** Helper function that contains all the logic of how to superpose two
+   * grids.
+   *
+   * Is called by SamplingGrid::operator+=() and SamplingGrid::operator-=()
+   *
+   * @param other other histogram
+   * @param prefactor +1. is then addition, -1. is subtraction.
+   */
+  void superposeOtherGrids(const SamplingGrid &other, const double prefactor);
+
 public:
   //!> sample points
-  std::vector< double > sampled_grid;
+  sampledvalues_t sampled_grid;
 
 private:
@@ -72 +130 @@
   {
     ar & boost::serialization::base_object<SamplingGridProperties>(*this);
-    ar & const_cast< std::vector<double> &>(sampled_grid);
+    ar & const_cast< sampledvalues_t &>(sampled_grid);
   }
+};
 
-};
+/** Output operator for class SamplingGrid.
+ *
+ * \param ost output stream to print to
+ * \param other instance to print
+ * \return ref to stream for concatenation
+ */
+std::ostream & operator<<(std::ostream &ost, const SamplingGrid& other);
 
 // we need to give this class a unique key for serialization

src/Jobs/Grid/SamplingGridProperties.cpp

@@ -72 +72 @@
 {}
 
+bool SamplingGridProperties::operator==(const SamplingGridProperties &_props) const
+{
+  bool status = true;
+  for (size_t i=0; i<3; ++i)
+    status &= begin[i] == _props.begin[i];
+  status &= size == _props.size;
+  status &= level == _props.level;
+  return status;
+}
+
 // we need to explicitly instantiate the serialization functions as
 // its is only serialized through its base class FragmentJob

src/Jobs/Grid/SamplingGridProperties.hpp

@@ -45 +45 @@
   virtual ~SamplingGridProperties();
 
+  /** Checks whether another instance is compatible with this one.
+   *
+   * \param _props other properties to check against
+   * \return true - are compatible, false - else
+   */
+  bool isCompatible(const SamplingGridProperties &_props) const
+  {
+    return *this == _props;
+  }
+
+  /** Equality operator for class SamplingGridProperties.
+   *
+   * \param _props other object to compare to
+   */
+  bool operator==(const SamplingGridProperties &_props) const;
+
+  /** Inequality operator for class SamplingGridProperties.
+   *
+   * \param _props other object to compare to
+   */
+  bool operator!=(const SamplingGridProperties &_props) const
+  {
+    return (!(*this == _props));
+  }
+
 public:
   //!> offset of grid