Changeset cddda7

Timestamp:

Aug 25, 2010, 1:02:26 PM (15 years ago)

Author:

Tillmann Crueger <crueger@…>

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:

e95a59

Parents:

9184bd

Message:

Added a method to the AtomSetMixin that allows calculating the total mass of an arbitrary set of Atoms

File:

• src/AtomSet.hpp (modified) (3 diffs)

src/AtomSet.hpp

@@ -60 +60 @@
   void transformNodes(Function f);
   double totalTemperatureAtStep(unsigned int i) const;
+  double totalMass() const;
 
 private:
@@ -71 +72 @@
   };
 
-  struct temperatureSum {
-    temperatureSum(unsigned int _step) : step(_step),value(0) {}
-    double operator+(atom *atom){
-      return value + atom->getKineticEnergy(step);
+  template<class T>
+  struct valueSum {
+    valueSum(T (atom::*_f)() const) :
+      f(_f),
+      value(0)
+    {}
+    T operator+(atom *atom){
+      return value + (atom->*f)();
     }
-    double operator=(double _value){
+    T operator=(double _value){
+      value = _value;
+      return value;
+    }
+    T (atom::*f)() const;
+    T value;
+  };
+
+  template<class T>
+  struct stepValueSum {
+    stepValueSum(unsigned int _step, T (atom::*_f)(unsigned int) const) :
+      step(_step),
+      f(_f),
+      value(0)
+    {}
+    T operator+(atom *atom){
+      return value + (atom->*f)(step);
+    }
+    T operator=(double _value){
       value = _value;
       return value;
     }
     unsigned int step;
-    double value;
+    T (atom::*f)(unsigned int) const;
+    T value;
   };
 };
@@ -102 +126 @@
 template<class Set>
 inline double AtomSetMixin<Set>::totalTemperatureAtStep(unsigned int step) const{
-  return accumulate(this->begin(),this->end(),temperatureSum(step)).value;
+  return accumulate(this->begin(),this->end(),stepValueSum<double>(step,&atom::getKineticEnergy)).value;
+}
+
+template<class Set>
+inline double AtomSetMixin<Set>::totalMass() const{
+  return accumulate(this->begin(),this->end(),valueSum<double>(&atom::getMass)).value;
 }