source: src/Jobs/MPQCDataMap.hpp@ 286a967

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 v1.3.3
Last change on this file since 286a967 was e13990b, checked in by Frederik Heber <heber@…>, 12 years ago

FragmentationAutomationAction now also sums up the forces from each fragment.
  • Property mode set to 100644
File size: 2.9 KB
Line 
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>
17#include <boost/mpl/list.hpp>
18
19#include "Jobs/MPQCDataFused.hpp"
20
21class Histogram;
22class IndexedVectors;
23
24/// \note: We had to split up the map because boost::fusion only allows for
25/// up to 9 template types.
26
27/** This boost::fusion map defines key-value or rather key-type pairs with
28 * which we associate all energy_t data members in MPQCData and their type.
29 *
30 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
31 * to know vector<double> is forces or energy_eigenvalues.
32 *
33 */
34typedef boost::fusion::map<
35 boost::fusion::pair<MPQCDataFused::energy_total, double>
36 , boost::fusion::pair<MPQCDataFused::energy_nuclear_repulsion, double>
37 , boost::fusion::pair<MPQCDataFused::energy_electron_coulomb, double>
38 , boost::fusion::pair<MPQCDataFused::energy_electron_exchange, double>
39 , boost::fusion::pair<MPQCDataFused::energy_correlation, double>
40 , boost::fusion::pair<MPQCDataFused::energy_overlap, double>
41 , boost::fusion::pair<MPQCDataFused::energy_kinetic, double>
42 , boost::fusion::pair<MPQCDataFused::energy_hcore, double>
43 , boost::fusion::pair<MPQCDataFused::energy_eigenvalues, Histogram >
44> MPQCDataEnergyMap_t;
45
46typedef boost::mpl::list<
47 MPQCDataFused::energy_total,
48 MPQCDataFused::energy_nuclear_repulsion,
49 MPQCDataFused::energy_electron_coulomb,
50 MPQCDataFused::energy_electron_exchange,
51 MPQCDataFused::energy_correlation,
52 MPQCDataFused::energy_overlap,
53 MPQCDataFused::energy_kinetic,
54 MPQCDataFused::energy_hcore,
55 MPQCDataFused::energy_eigenvalues
56> MPQCDataEnergyVector_t;
57
58/** This boost::fusion map defines key-value or rather key-type pairs with
59 * which we associate all forces data members in MPQCData and their type.
60 *
61 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
62 * to know vector<double> is forces or energy_eigenvalues.
63 *
64 */
65typedef boost::fusion::map<
66 boost::fusion::pair<MPQCDataFused::forces, IndexedVectors >
67> MPQCDataForceMap_t;
68
69typedef boost::mpl::list<
70 MPQCDataFused::forces
71> MPQCDataForceVector_t;
72
73/** This boost::fusion map defines key-value or rather key-type pairs with
74 * which we associate all times_t data members in MPQCData and their type.
75 *
76 * This lets us resolves any ambiguitites of types in MPQCData, e.g.
77 * to know vector<double> is forces or energy_eigenvalues.
78 *
79 */
80typedef boost::fusion::map<
81 boost::fusion::pair<MPQCDataFused::times_walltime, double >
82 , boost::fusion::pair<MPQCDataFused::times_cputime, double >
83 , boost::fusion::pair<MPQCDataFused::times_flops, double >
84> MPQCDataTimeMap_t;
85
86typedef boost::mpl::list<
87 MPQCDataFused::times_walltime,
88 MPQCDataFused::times_cputime,
89 MPQCDataFused::times_flops
90> MPQCDataTimeVector_t;
91
92#endif /* MPQCDATAMAP_HPP_ */
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