source: src/Jobs/VMGData_printKeyNames.hpp@ 343401

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 343401 was 358ddb, checked in by Frederik Heber <heber@…>, 12 years ago

FragmentationAutomationAction now also sums up potential and obtain long-range energy.

  • this does not yet seem to be fully working but all the pieces are in place and the failure might also be connected to various issues (e.g. bohr radii) of mpqc.
  • Property mode set to 100644
File size: 2.0 KB
RevLine 
[358ddb]1/*
2 * VMGData_printKeyNames.hpp
3 *
4 * Created on: 08.08.2012
5 * Author: heber
6 */
7
8#ifndef VMGDATA_PRINTKEYNAMES_HPP_
9#define VMGDATA_PRINTKEYNAMES_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16//#include <iosfwd>
17#include <string>
18
19#include <boost/preprocessor/iteration/local.hpp>
20#include <boost/preprocessor/seq/elem.hpp>
21#include <boost/preprocessor/seq/seq.hpp>
22#include <boost/preprocessor/seq/size.hpp>
23#include <boost/preprocessor/stringize.hpp>
24
25/** this is the boost::preprocessor::sequence of the keys in the boost::fusion::map
26 *
27 * Basically, every key appears here in brackets. If so, then the preprocessor magic
28 * below will create a template specialization of the printName() function in the
29 * namespace printKeyNames.
30 */
31#define tokensequence \
32 (sampled_potential) \
33 (energy_long)
34
35/// we take note of the number of keys in tokensequence as (local) loop bounds below
36#ifndef tokensequence
37#define MAXTOKENS 0
38#else
39#define MAXTOKENS BOOST_PP_SEQ_SIZE(tokensequence)
40#endif
41
42//!> this is the macro function which prints the specialized template function
43#define printName_specializer(z, n, NAMESPACE, TOKENSEQ, NAMESEQ ) \
44 template<> std::string printName< NAMESPACE :: BOOST_PP_SEQ_ELEM( n, TOKENSEQ ) >() { \
45 return std::string( BOOST_PP_STRINGIZE( BOOST_PP_SEQ_ELEM( n, NAMESEQ ) ) ); \
46 }
47
48/** Specific namespace for all the specialized template functions that print
49 * a useful name for each of the boost::fusion::map key.
50 */
51namespace printKeyNames {
52 /* iterate (line-wise) over the sequence and spill out a specialized printName
53 * for each member in the boost::fusion::map.
54 */
55#if defined tokensequence && defined MAXTOKENS && defined printName_specializer
56#define BOOST_PP_LOCAL_MACRO(n) printName_specializer(~, n, VMGDataFused, tokensequence, tokensequence)
57#define BOOST_PP_LOCAL_LIMITS (0, MAXTOKENS-1)
58#include BOOST_PP_LOCAL_ITERATE()
59#endif
60
61}; /* namespace printKeyNames */
62
63#undef tokensequence
64#undef printName_specializer
65
66#undef MAXTOKENS
67
68#endif /* VMGDATA_PRINTKEYNAMES_HPP_ */
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