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 d2596b was d2596b, checked in by Frederik Heber <heber@…>, 14 years ago |
Added XmlParser for parsing configurations for ScaFaCoS generic test code.
- XML is parsed via pugixml which is placed in subfolder pugixml in src/Parser.
- NOTE: pugixml does not import/export double with high enough precision.
Hence, we always obtain strings and convert them ourselves.
- also added unit test on the new parser.
- NOTE: Unit test is failing as charges are not yet written correctly, hence
marked as XFAIL.
|
-
Property mode
set to
100644
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File size:
2.2 KB
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1 | /*
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2 | * XmlParser.hpp
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3 | *
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4 | * Created on: Mar 23, 2012
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef XMLPARSER_HPP_
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9 | #define XMLPARSER_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 | #include <string>
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17 |
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18 | #include "FormatParser.hpp"
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19 | #include "FormatParserTrait.hpp"
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20 | #include "FormatParserInterface.hpp"
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21 | #include "FormatParser_common.hpp"
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22 | #include "ParserTypes.hpp"
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23 |
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24 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
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25 | #include "LinearAlgebra/Vector.hpp"
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26 |
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27 | // declaration of specialized FormatParserTrait
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28 | template<>
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29 | struct FormatParserTrait<xml>
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30 | {
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31 | //!> Name of the parser
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32 | static const std::string name;
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33 | //!> suffix of the files the parser understands to read and write
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34 | static const std::string suffix;
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35 | //!> ParserTypes enumeration for the parser
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36 | static const enum ParserTypes type;
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37 | };
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38 |
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39 | class ParserXmlUnitTest;
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40 |
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41 | /**
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42 | * Parser for XYZ files.
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43 | */
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44 | template <>
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45 | class FormatParser< xml > : virtual public FormatParserInterface, public FormatParser_common
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46 | {
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47 | //!> grant unit test access to private parts
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48 | friend class ParserXmlUnitTest;
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49 | public:
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50 | FormatParser();
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51 | virtual ~FormatParser();
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52 | void load(std::istream* file);
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53 | void save(std::ostream* file, const std::vector<atom *> &atoms);
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54 |
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55 | private:
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56 | //!> structure that contains all information from the xml file
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57 | struct scafacos {
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58 | std::string name;
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59 | std::string description;
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60 | std::string reference_method;
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61 | double error_potential;
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62 | double error_field;
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63 | struct configuration {
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64 | Vector offset;
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65 | RealSpaceMatrix box;
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66 | bool periodicity[NDIM];
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67 | std::string epsilon;
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68 |
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69 | struct particle {
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70 | Vector position;
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71 | double q;
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72 | double potential;
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73 | Vector field;
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74 |
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75 | bool operator==(const particle &p) const;
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76 | bool operator!=(const particle &p) const {
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77 | return !((*this) == p);
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78 | }
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79 | };
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80 | std::vector<struct particle> p;
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81 |
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82 | bool operator==(const configuration &c) const;
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83 | bool operator!=(const configuration &c) const {
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84 | return !((*this) == c);
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85 | }
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86 | } config;
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87 |
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88 | bool operator==(const scafacos &s) const;
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89 | bool operator!=(const scafacos &s) const {
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90 | return !((*this) == s);
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91 | }
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92 | } data;
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93 | };
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94 |
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95 |
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96 | #endif /* XMLPARSER_HPP_ */
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