source: src/Fragmentation/Summation/OrthogonalSummation_impl.hpp@ c5177f

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 Candidate_v1.7.0 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 c5177f was a3fc46, checked in by Frederik Heber <heber@…>, 13 years ago

FIX: Fixed printKeyName inclusions a bit.

  • they are now inline functions.
  • Property mode set to 100644
File size: 2.7 KB
Line 
1/*
2 * OrthogonalSummation_impl.hpp
3 *
4 * Created on: Jun 25, 2012
5 * Author: heber
6 */
7
8#ifndef ORTHOGONALSUMMATION_IMPL_HPP_
9#define ORTHOGONALSUMMATION_IMPL_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include "CodePatterns/IteratorAdaptors.hpp"
18#include "CodePatterns/Log.hpp"
19
20#include "Fragmentation/Summation/ZeroInstance.hpp"
21#include "Fragmentation/Summation/printKeyNames.hpp"
22
23/** Constructor of class OrthogonalSummation.
24 *
25 */
26template <class T>
27OrthogonalSummation<T>::OrthogonalSummation(
28 InputSets_t &indices,
29 InputValues_t& values,
30 SubsetMap::ptr _subsetmap) :
31 subsetmap(_subsetmap)
32{
33 ASSERT( indices.size() == values.size(),
34 "OrthogonalSummation<T>::OrthogonalSummation() - indices and values mismatch in size: "
35 +toString(indices.size())+" != "+toString(values.size())+".");
36 /// place each index
37 /// create own map if none is given
38 if (!subsetmap) {
39 typename InputSets_t::iterator iter = indices.begin();
40 IndexSetContainer container(*iter);
41 for (; iter != indices.end(); ++iter)
42 container.insert(*iter);
43 subsetmap.reset(new SubsetMap(container));
44 } else {
45 LOG(2, "DEBUG: Using given SubsetMap.");
46 }
47 /// instantiate all SubSetValue's by requesting the IndexSet from the Subsetmap
48 typename InputSets_t::iterator indexiter = indices.begin();
49 typename InputValues_t::iterator valueiter = values.begin();
50 for (;valueiter != values.end(); ++indexiter, ++valueiter) {
51 LOG(2, "DEBUG: Adding set " << **indexiter << " with value " << *valueiter << ".");
52 setvalues.addValue( *indexiter, *valueiter );
53 }
54 /// bind static lookup functions for SetValue<T>
55 SetValue<T>::lookupSubset =
56 boost::bind(&SubsetMap::getSubsets, boost::ref(*subsetmap), _1);
57 SetValue<T>::lookupValue =
58 boost::bind(&SetValueMap<T>::getValue, boost::ref(setvalues), _1);
59}
60
61template <class T>
62T OrthogonalSummation<T>::operator()(const size_t level) const
63{
64 return Sum(level);
65}
66
67template <class T>
68T OrthogonalSummation<T>::Sum(const size_t level) const
69{
70 typename SetValueMap<T>::const_iterator iter = setvalues.begin();
71 T sum(ZeroInstance<T>());
72 if (iter->first->size() <= level)
73 sum = (iter->second)->getContribution();
74 LOG(3, "DEBUG: Contribution from subset "+toString(*(iter->second->getIndexSet()))
75 +" is "+toString(sum)+".");
76 for(++iter;(iter != setvalues.end()) && (iter->first->size() <= level); ++iter) {
77 const T tempvalue = (iter->second)->getContribution();
78 sum += tempvalue;
79 LOG(3, "DEBUG: Contribution from subset "+toString(*(iter->second->getIndexSet()))
80 +" is "+toString(tempvalue)+".");
81 }
82 return sum;
83}
84
85
86#endif /* ORTHOGONALSUMMATION_IMPL_HPP_ */
Note: See TracBrowser for help on using the repository browser.