source: src/Jobs/MPQCDataMap.hpp@ 8cae4c

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 8cae4c was 8cae4c, checked in by Frederik Heber <heber@…>, 13 years ago

FragmentationAutomationAction now may sum up almost everything.

  • split MPQCDataMap_t into Energy, Force, and TimeMap as boost::fusion::map may only consist of up to 9 template types.
  • added boost::mpl::list enumerations of the map keys.
  • using boost::mpl::for_each to go through each map key that is used a specialization type to a printSum() function that calls OrthogonalSummation, sums up, and prints the result.
  • TODO: Missing Histogram cstor for vector<double>, missing class for forces with the four required operators, times need just to be summed up, not orthogonalized.
  • Property mode set to 100644
File size: 2.8 KB
RevLine 
[56df37]1/*
2 * MPQCDataMap.hpp
3 *
4 * Created on: 28.07.2012
5 * Author: heber
6 */
7
8#ifndef MPQCDATAMAP_HPP_
9#define MPQCDATAMAP_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <boost/fusion/container/map.hpp>
[8cae4c]17#include <boost/mpl/list.hpp>
[56df37]18
19#include "Jobs/MPQCDataFused.hpp"
20
[8cae4c]21class Histogram;
22
23/// \note: We had to split up the map because boost::fusion only allows for
24/// up to 9 template types.
25
[56df37]26/** This boost::fusion map defines key-value or rather key-type pairs with
[8cae4c]27 * which we associate all energy_t data members in MPQCData and their type.
[56df37]28 *
29 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
30 * to know vector<double> is forces or energy_eigenvalues.
31 *
32 */
33typedef boost::fusion::map<
34 boost::fusion::pair<MPQCDataFused::energy_total, double>
[8cae4c]35 , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
36 , boost::fusion::pair<MPQCDataFused::energy_electron_repulsion, double>
37 , boost::fusion::pair<MPQCDataFused::energy_correlation, double>
38 , boost::fusion::pair<MPQCDataFused::energy_overlap, double>
39 , boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
40 , boost::fusion::pair<MPQCDataFused::energy_hcore, double>
[56df37]41 , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
[8cae4c]42> MPQCDataEnergyMap_t;
43
44typedef boost::mpl::list<
45 MPQCDataFused::energy_total,
46 MPQCDataFused::energy_nuclear_repulsion,
47 MPQCDataFused::energy_electron_repulsion,
48 MPQCDataFused::energy_correlation,
49 MPQCDataFused::energy_overlap,
50 MPQCDataFused::energy_kinetic,
51 MPQCDataFused::energy_hcore /*,
52 MPQCDataFused::energy_eigenvalues */
53> MPQCDataEnergyVector_t;
54
55/** This boost::fusion map defines key-value or rather key-type pairs with
56 * which we associate all forces data members in MPQCData and their type.
57 *
58 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
59 * to know vector<double> is forces or energy_eigenvalues.
60 *
61 */
62typedef boost::fusion::map<
63 boost::fusion::pair<MPQCDataFused::forces, std::vector< std::vector<double> > >
64> MPQCDataForceMap_t;
65
66typedef boost::mpl::list<
67 MPQCDataFused::forces
68> MPQCDataForceVector_t;
69
70/** This boost::fusion map defines key-value or rather key-type pairs with
71 * which we associate all times_t data members in MPQCData and their type.
72 *
73 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
74 * to know vector<double> is forces or energy_eigenvalues.
75 *
76 */
77typedef boost::fusion::map<
78 boost::fusion::pair<MPQCDataFused::times_walltime, double >
79 , boost::fusion::pair<MPQCDataFused::times_cputime, double >
80 , boost::fusion::pair<MPQCDataFused::times_flops, double >
81> MPQCDataTimeMap_t;
82
83typedef boost::mpl::list<
84 MPQCDataFused::times_walltime,
85 MPQCDataFused::times_cputime,
86 MPQCDataFused::times_flops
87> MPQCDataTimeVector_t;
[56df37]88
89#endif /* MPQCDATAMAP_HPP_ */
Note: See TracBrowser for help on using the repository browser.