source: src/Fragmentation/Automation/FragmentationChargeDensity.hpp@ 29ea65

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 29ea65 was 79398d, checked in by Frederik Heber <heber@…>, 13 years ago

Extended map<IndexSet, MapType> in FragmentResults to a pair of values for both value and contribution.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * FragmentationChargeDensity.hpp
3 *
4 * Created on: Aug 31, 2012
5 * Author: heber
6 */
7
8#ifndef FRAGMENTATIONCHARGEDENSITY_HPP_
9#define FRAGMENTATIONCHARGEDENSITY_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <map>
18#include <string>
19#include <vector>
20
21#include "JobMarket/types.hpp"
22
23#include "Fragmentation/SetValues/Fragment.hpp"
24#include "Fragmentation/Summation/IndexSet.hpp"
25#include "Jobs/MPQCData.hpp"
26#include "Jobs/MPQCDataMap.hpp"
27#include "Jobs/Grid/SamplingGrid.hpp"
28
29/** This structure is a container for the summed up charge density per level.
30 *
31 */
32struct FragmentationChargeDensity
33{
34 /** Sums up sampled charge grids contained in \a fragmentData.
35 *
36 * @param fragmentData MPQCData resulting from the jobs, each associated to a job
37 * @param KeySetFilename filename with keysets to associate forces correctly
38 */
39 FragmentationChargeDensity(
40 const std::map<JobId_t,MPQCData> &fragmentData,
41 const std::string &KeySetFilename);
42
43 std::vector<SamplingGrid> getFullSampledGrid();
44
45 const Fragment &getFragment();
46
47 //!> results per level of summed up sampled grid charge
48 std::vector<MPQCDataGridMap_t> Result_Grid_fused;
49 //!> results per level of summed up fragment positions and charges
50 std::vector<MPQCDataFragmentMap_t> Result_Fragment_fused;
51
52 //!> results per IndexSet of summed up sampled grid charge
53 std::map<IndexSet::ptr, std::pair<MPQCDataGridMap_t, MPQCDataGridMap_t> > Result_perIndexSet_Grid;
54 //!> results per IndexSet of summed up fragment positions and charges
55 std::map<IndexSet::ptr, std::pair<MPQCDataFragmentMap_t, MPQCDataFragmentMap_t> > Result_perIndexSet_Fragment;
56};
57
58#endif /* FRAGMENTATIONCHARGEDENSITY_HPP_ */
Note: See TracBrowser for help on using the repository browser.