source: src/Actions/AtomsCalculation_impl.hpp@ 361805

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
Last change on this file since 361805 was 3139b2, checked in by Frederik Heber <heber@…>, 13 years ago

Renamed ActionTrait and ActionTraits.

  • the specialized Trait contains multiple OptionTraits, hence is now called ActionTrait_s_, where its base class (that just has the OptionTrait for itself) is called ActionTrait.
  • This caused many changes in other Action related files.
  • Property mode set to 100644
File size: 1.3 KB
Line 
1/*
2 * AtomsCalculation_impl.hpp
3 *
4 * Created on: Feb 19, 2010
5 * Author: crueger
6 */
7
8#ifndef ATOMSCALCULATION_IMPL_HPP_
9#define ATOMSCALCULATION_IMPL_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include "Actions/AtomsCalculation.hpp"
18#include "Actions/Calculation_impl.hpp"
19
20using namespace MoleCuilder;
21
22template<typename T>
23AtomsCalculation<T>::AtomsCalculation(boost::function<T(atom*)> _op,const ActionTrait &_trait,AtomDescriptor _descr) :
24 Calculation<std::vector<T> >(0,_trait,false),
25 descr(_descr),
26 op(_op)
27{}
28
29template<typename T>
30AtomsCalculation<T>::~AtomsCalculation(){
31}
32
33template<typename T>
34std::vector<T>* AtomsCalculation<T>::doCalc(){
35 World* world = World::getPointer();
36 int steps = world->numAtoms();
37 std::vector<T> *res = new std::vector<T>();
38 res->reserve(steps);
39 Process::setMaxSteps(steps);
40 Process::start();
41 for(World::internal_AtomIterator
42 iter=world->getAtomIter_internal(descr);
43 iter!=world->atomEnd_internal();
44 ++iter){
45
46 Process::setCurrStep(iter.getCount());
47 res->push_back(op(*iter));
48 }
49 Process::stop();
50 return res;
51}
52
53template<typename T>
54Dialog *AtomsCalculation<T>::fillDialog(Dialog *dialog){
55 ASSERT(dialog,"No Dialog given when filling action dialog");
56 return dialog;
57}
58
59#endif /* ATOMSCALCULATION_IMPL_HPP_ */
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