Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
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_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
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
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Last change
on this file since 336da8 was 47cee7, checked in by Frederik Heber <heber@…>, 11 years ago |
Writing out energy file with value and contribution per index set
- placed in printReceivedShortResultsPerIndex().
- added writeIndexedTable which writes per indexset not per level.
- HeaderPrinter is not initialized with some string anymore.
- ValuePrinter does not write the level anymore.
- these are now done in write(Indexed)Table.
- TESTFIX: Added BondFragment_IndexedEnergy.dat diff to regression tests.
|
-
Property mode
set to
100644
|
File size:
1.7 KB
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Rev | Line | |
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[27afbf] | 1 | /*
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| 2 | * writeTable.hpp
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| 3 | *
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| 4 | * Created on: Aug 3, 2012
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef WRITETABLE_HPP_
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| 9 | #define WRITETABLE_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 | #include <boost/mpl/for_each.hpp>
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| 18 |
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| 19 | #include <string>
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| 20 | #include <sstream>
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| 21 | #include <vector>
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| 22 |
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| 23 | #include "Fragmentation/Summation/HeaderPrinter.hpp"
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| 24 | #include "Fragmentation/Summation/ValuePrinter.hpp"
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| 25 |
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| 26 | /** Templated functor to write from a given vector of summed up results the
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| 27 | * table with decent header line.
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| 28 | *
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| 29 | * @param results vector of results of MapType
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| 30 | * @param MaxLevel print values up till this level
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| 31 | * @return string of the resulting table
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| 32 | */
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| 33 | template <typename MapType, typename VectorType, int numprecision=10>
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| 34 | struct writeTable{
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| 35 | std::string operator()(const std::vector<MapType> &results, const size_t MaxLevel, const size_t StartLevel=1)
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| 36 | {
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| 37 | std::stringstream resultstream;
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[bf12d1] | 38 |
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| 39 | /// create header line for energy
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[47cee7] | 40 | resultstream << "level";
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| 41 | HeaderPrinter header;
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[27afbf] | 42 | boost::mpl::for_each<VectorType>(boost::ref(header));
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| 43 | resultstream << header.get() << std::endl;
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| 44 |
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[bf12d1] | 45 | /// print values per line
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| 46 | if (MaxLevel >= StartLevel) {
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| 47 | ASSERT( results.size() >= (MaxLevel-StartLevel),
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| 48 | "writeTable<M,V>() - results has insufficient size.");
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| 49 | for (size_t level = StartLevel; level <= MaxLevel; ++level) {
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[47cee7] | 50 | resultstream << level;
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| 51 | ValuePrinter<MapType, numprecision> values(results[level-1]);
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[bf12d1] | 52 | boost::mpl::for_each<VectorType>(boost::ref(values));
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| 53 | resultstream << values.get() << std::endl;
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| 54 | }
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| 55 | } else {
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| 56 | ELOG(2, "writeTable does not output as MaxLevel(" << MaxLevel
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| 57 | << ") < StartLevel(" << StartLevel << ".");
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[27afbf] | 58 | }
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| 59 | return resultstream.str();
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| 60 | }
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| 61 | };
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| 62 |
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| 63 |
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| 64 | #endif /* WRITETABLE_HPP_ */
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