Changeset a1fcc6 for src

Timestamp:

Nov 15, 2012, 2:52:23 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:

e72c61

Parents:

c37c20

git-author:

Frederik Heber <heber@…> (08/27/12 21:30:07)

git-committer:

Frederik Heber <heber@…> (11/15/12 14:52:23)

Message:

Added SamplingGrid::operator*=() for multiplying potential with charge distribution.

Location:

src/Jobs/Grid

Files:

• SamplingGrid.cpp (modified) (1 diff)
• SamplingGrid.hpp (modified) (1 diff)

src/Jobs/Grid/SamplingGrid.cpp

@@ -82 +82 @@
 }
 
+SamplingGrid& SamplingGrid::operator*=(const SamplingGrid& other)
+{
+  // check that grids are compatible
+  if (isCompatible(other)) {
+    sampledvalues_t::iterator iter = sampled_grid.begin();
+    sampledvalues_t::const_iterator otheriter = other.sampled_grid.begin();
+    for(; iter != sampled_grid.end(); ++iter, ++otheriter )
+      *iter *= (*otheriter);
+  } else {
+    ASSERT(0, "SamplingGrid::operator*=() - superposing incompatible grids is so far not in the cards.");
+  }
+  return *this;
+}
+
 void SamplingGrid::superposeOtherGrids(const SamplingGrid &other, const double prefactor)
 {

src/Jobs/Grid/SamplingGrid.hpp

@@ -95 +95 @@
   }
 
+  /** Element-wise multiplication 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);
+
   /** Subtraction operator with another SamplingGrid instance \a other.
    *