AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
stable
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Last change
on this file since e21d55 was 94db13, checked in by Frederik Heber <heber@…>, 10 years ago |
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Again changes to obtain correct longrange forces, also forces are optional.
- renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
- MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the
latter cannot serve as template arguments.
- split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
- changed ConvertMPQCDataToForceMap() into template function
ConvertDataToForceMap(), working also on VMGDataForceMap_t.
- this required changes in FragmentationShortRangeResults.
- FragmentationLongRangeResults now also converts the longrange forces
correctly.
- AnalyseFragmentResults now prints also a ..VMGForces.dat file.
- VMGData's forces are now optional to some degree and analysis chain can deal
with it.
- introducing forces we must still maintain working code when results without
forces are calculated (e.g. as in the regression tests). Hence, a boolean
im VMGData and FragmentationLongRangeResults states whether forces have been
found or not and whether these should be summed up or not subsequently.
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Property mode
set to
100644
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File size:
1.3 KB
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| 1 | /*
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| 2 | * MPQCDataFused.hpp
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| 3 | *
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| 4 | * Created on: 28.07.2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef MPQCDATAFUSED_HPP_
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| 9 | #define MPQCDATAFUSED_HPP_
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| 10 |
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| 11 | // include config.h
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| 12 | #ifdef HAVE_CONFIG_H
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| 13 | #include <config.h>
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| 14 | #endif
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| 15 |
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| 16 | /** This namespace contains a key for each data member in MPQCData.
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| 17 | *
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| 18 | * We need these keys as enumeration of the data members to allow
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| 19 | * generic algorithms to work on it.
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| 20 | *
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| 21 | * \note forward declarations are not enough as we need the true (but empty)
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| 22 | * instance when going throughb the list with boost::mpl::for_each.
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| 23 | */
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| 24 | struct MPQCDataFused {
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| 25 | // keys for energy_t
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| 26 | struct energy_total {};
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| 27 | struct energy_nuclear_repulsion {};
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| 28 | struct energy_electron_coulomb {};
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| 29 | struct energy_electron_exchange {};
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| 30 | struct energy_correlation {};
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| 31 | struct energy_overlap {};
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| 32 | struct energy_kinetic {};
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| 33 | struct energy_hcore {};
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| 34 | struct energy_eigenvalues {};
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| 35 | struct energy_eigenhistogram {};
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| 36 |
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| 37 | // keys for forces
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| 38 | struct forces {};
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| 39 |
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| 40 | // keys for sampled_grid
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| 41 | struct sampled_grid {};
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| 42 |
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| 43 | // keys for fragment
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| 44 | struct fragment {};
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| 45 |
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| 46 | // keys for times_t
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| 47 | struct times_total_walltime {};
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| 48 | struct times_total_cputime {};
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| 49 | struct times_total_flops {};
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| 50 | struct times_gather_walltime {};
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| 51 | struct times_gather_cputime {};
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| 52 | struct times_gather_flops {};
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| 53 | };
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| 54 |
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| 55 |
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| 56 | #endif /* MPQCDATAFUSED_HPP_ */
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