source: src/Fragmentation/Summation/writeTable.hpp@ e0ae58d

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
Last change on this file since e0ae58d was bf12d1, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: WriteTable might fail because of size_t difference.

  • MaxLevel-StartLevel might wrap and hence cause ASSERT in writeTable to wrongly fail.
  • added checks in printReceivedFullResults() whether we actually have MaxLevel larger than 2.
  • also enhanced documentation a bit.
  • Property mode set to 100644
File size: 1.7 KB
Line 
1/*
2 * writeTable.hpp
3 *
4 * Created on: Aug 3, 2012
5 * Author: heber
6 */
7
8#ifndef WRITETABLE_HPP_
9#define WRITETABLE_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <boost/mpl/for_each.hpp>
18
19#include <string>
20#include <sstream>
21#include <vector>
22
23#include "Fragmentation/Summation/HeaderPrinter.hpp"
24#include "Fragmentation/Summation/ValuePrinter.hpp"
25
26/** Templated functor to write from a given vector of summed up results the
27 * table with decent header line.
28 *
29 * @param results vector of results of MapType
30 * @param MaxLevel print values up till this level
31 * @return string of the resulting table
32 */
33template <typename MapType, typename VectorType, int numprecision=10>
34struct writeTable{
35 std::string operator()(const std::vector<MapType> &results, const size_t MaxLevel, const size_t StartLevel=1)
36 {
37 std::stringstream resultstream;
38
39 /// create header line for energy
40 HeaderPrinter header("level");
41 boost::mpl::for_each<VectorType>(boost::ref(header));
42 resultstream << header.get() << std::endl;
43
44 /// print values per line
45 if (MaxLevel >= StartLevel) {
46 ASSERT( results.size() >= (MaxLevel-StartLevel),
47 "writeTable<M,V>() - results has insufficient size.");
48 for (size_t level = StartLevel; level <= MaxLevel; ++level) {
49 ValuePrinter<MapType, numprecision> values(results[level-1], level);
50 boost::mpl::for_each<VectorType>(boost::ref(values));
51 resultstream << values.get() << std::endl;
52 }
53 } else {
54 ELOG(2, "writeTable does not output as MaxLevel(" << MaxLevel
55 << ") < StartLevel(" << StartLevel << ".");
56 }
57 return resultstream.str();
58 }
59};
60
61
62#endif /* WRITETABLE_HPP_ */
Note: See TracBrowser for help on using the repository browser.