Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
|
Last change
on this file since 9eb71b3 was ff347f, checked in by Frederik Heber <heber@…>, 9 years ago |
|
Added gathering of full and longrange forces into extra file.
- added new structs to VMGDataFusedMap for summation.
- tempcommit: we do not have the full index set available, hence it just
accumulated all indices from all fragments into a sorted set and use this in
lieu of the full index set. We need to check how the full solution is
constructed and how indices to the particles and their force vectors can
be assigned.
- extended printFullSolution() by another table with short- and long-range
forces.
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-
Property mode
set to
100644
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File size:
1.1 KB
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| Line | |
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| 1 | /*
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| 2 | * VMGDataFused.hpp
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| 3 | *
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| 4 | * Created on: Aug 8, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef VMGDATAFUSED_HPP_
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| 9 | #define VMGDATAFUSED_HPP_
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| 10 |
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| 11 |
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| 12 | // include config.h
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| 13 | #ifdef HAVE_CONFIG_H
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| 14 | #include <config.h>
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| 15 | #endif
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| 16 |
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| 17 | /** This namespace contains a key for each data member in MPQCData.
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| 18 | *
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| 19 | * We need these keys as enumeration of the data members to allow
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| 20 | * generic algorithms to work on it.
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| 21 | *
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| 22 | * \note forward declarations are not enough as we need the true (but empty)
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| 23 | * instance when going throughb the list with boost::mpl::for_each.
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| 24 | */
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| 25 | struct VMGDataFused {
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| 26 | // keys for sampled_potential
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| 27 | struct sampled_potential {};
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| 28 | struct both_sampled_potential {};
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| 29 | struct nuclei_long {};
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| 30 | struct electron_long {};
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| 31 | // keys for forces
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| 32 | struct forces {};
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| 33 |
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| 34 | // keys for longrange
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| 35 | struct electron_longrange {};
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| 36 | struct electron_shortrange {};
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| 37 | struct nuclei_longrange {};
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| 38 | struct nuclei_shortrange {};
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| 39 | struct mixed_longrange {};
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| 40 | struct mixed_shortrange {};
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| 41 | struct total_longrange {};
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| 42 | struct total_shortrange {};
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| 43 |
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| 44 | struct forces_longrange {};
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| 45 | struct forces_shortrange {};
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| 46 | };
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| 47 |
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| 48 |
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| 49 |
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| 50 | #endif /* VMGDATAFUSED_HPP_ */
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