Changeset 5e99bc

Timestamp:

Aug 25, 2010, 1:37:01 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:

1f8337

Parents:

e95a59

git-author:

Tillmann Crueger <crueger@…> (08/25/10 13:22:11)

git-committer:

Tillmann Crueger <crueger@…> (08/25/10 13:37:01)

Message:

Added a method to the AtomSetMixin that allows calculating the total moment of arbitrary sets of Atoms

File:

• src/AtomSet.hpp (modified) (4 diffs)

src/AtomSet.hpp

@@ -59 +59 @@
   template<class Function>
   void transformNodes(Function f);
-  double totalTemperatureAtStep(unsigned int i) const;
   double totalMass() const;
+  double totalTemperatureAtStep(unsigned int step) const;
+  Vector totalMomentumAtStep(unsigned int step) const;
 
 private:
@@ -74 +75 @@
   template<class T>
   struct valueSum {
-    valueSum(T (atom::*_f)() const) :
+    valueSum(T (atom::*_f)() const,T startValue) :
       f(_f),
-      value(0)
+      value(startValue)
     {}
     T operator+(atom *atom){
       return value + (atom->*f)();
     }
-    T operator=(double _value){
+    T operator=(T _value){
       value = _value;
       return value;
@@ -91 +92 @@
   template<class T>
   struct stepValueSum {
-    stepValueSum(unsigned int _step, T (atom::*_f)(unsigned int) const) :
+    stepValueSum(unsigned int _step, T (atom::*_f)(unsigned int) const,T startValue) :
       step(_step),
       f(_f),
-      value(0)
+      value(startValue)
     {}
     T operator+(atom *atom){
       return value + (atom->*f)(step);
     }
-    T operator=(double _value){
+    T operator=(T _value){
       value = _value;
       return value;
@@ -125 +126 @@
 
 template<class Set>
-inline double AtomSetMixin<Set>::totalTemperatureAtStep(unsigned int step) const{
-  return accumulate(this->begin(),this->end(),stepValueSum<double>(step,&atom::getKineticEnergy)).value;
+inline double AtomSetMixin<Set>::totalMass() const{
+  return accumulate(this->begin(),this->end(),valueSum<double>(&atom::getMass,0)).value;
 }
 
 template<class Set>
-inline double AtomSetMixin<Set>::totalMass() const{
-  return accumulate(this->begin(),this->end(),valueSum<double>(&atom::getMass)).value;
+inline double AtomSetMixin<Set>::totalTemperatureAtStep(unsigned int step) const{
+  return accumulate(this->begin(),this->end(),stepValueSum<double>(step,&atom::getKineticEnergy,0)).value;
+}
+
+template<class Set>
+inline Vector AtomSetMixin<Set>::totalMomentumAtStep(unsigned int step) const{
+  return accumulate(this->begin(),this->end(),stepValueSum<Vector>(step,&atom::getMomentum,Vector())).value;
 }