Changeset 8eafd6 for src/Fragmentation/Summation

Timestamp:

May 18, 2016, 10:02:54 PM (9 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, 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_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, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, 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:

f33ef9

Parents:

c4aeda

git-author:

Frederik Heber <heber@…> (03/08/16 10:22:55)

git-committer:

Frederik Heber <heber@…> (05/18/16 22:02:54)

Message:

Fixed typo in PartialNucleiChargeFitter.

Location:

src/Fragmentation/Summation/SetValues

Files:

• SamplingGrid.cpp (modified) (2 diffs)
• SamplingGrid.hpp (modified) (1 diff)

src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

@@ -44 +44 @@
 
 #include <boost/bind.hpp>
+#include <algorithm>
 #include <limits>
 
@@ -144 +145 @@
 }
 
+SamplingGrid& SamplingGrid::operator*=(const double _value)
+{
+  std::transform(
+      sampled_grid.begin(), sampled_grid.end(),
+      sampled_grid.begin(),
+      boost::bind(std::multiplies<double>(), _1, _value));
+
+  return *this;
+}
 
 SamplingGrid& SamplingGrid::operator*=(const SamplingGrid& other)

src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

@@ -140 +140 @@
   SamplingGrid& operator*=(const SamplingGrid& other);
 
+  /** Scaling values in SamplingGrid instance by \a _value.
+   *
+   * With non-zero windows we have to pay some more attention here.
+   * Now, the windows may not be congruent but we have to find the intersection
+   * of the two windows and then construct the new window only of this size and
+   * multiply. The trick then is not to copy&change the other grid but to
+   * access it properly.
+   *
+   * \param other other instance to sum onto this one.
+   * \return ref to this instance
+   */
+  SamplingGrid& operator*=(const double _value);
+
   /** Subtraction operator with another SamplingGrid instance \a other.
    *