source: src/Parser/FormatParserStorage.hpp@ ad011c

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 ad011c was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago

CodePatterns places all includes now in subfolder CodePatterns/.

  • change all includes accordingly.
  • this was necessary as Helpers and Patterns are not very distinctive names for include folders. Already now, we had a conflict between Helpers from CodePatterns and Helpers from this project.
  • changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1/** \file FormatParserStorage.hpp
2 *
3 * date: Jun, 22 2010
4 * author: heber
5 *
6 */
7
8#ifndef FORMATPARSERSTORAGE_HPP_
9#define FORMATPARSERSTORAGE_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include "CodePatterns/Singleton.hpp"
17
18#include <string>
19#include <map>
20#include <vector>
21
22class atom;
23class FormatParser;
24class MpqcParser;
25class PdbParser;
26class PcpParser;
27class TremoloParser;
28class XyzParser;
29
30// enum has to be outside of class for operator++ to be possible
31enum ParserTypes { mpqc, pcp, pdb, tremolo, xyz, ParserTypes_end, ParserTypes_begin = mpqc };
32typedef enum ParserTypes ParserTypes;
33
34ParserTypes &operator++(ParserTypes &type);
35
36class FormatParserStorage : public Singleton<FormatParserStorage> {
37 friend class Singleton<FormatParserStorage>;
38public:
39
40 void addMpqc();
41 void addPcp();
42 void addPdb();
43 void addTremolo();
44 void addXyz();
45 bool add(std::string type);
46 bool add(ParserTypes type);
47
48 bool load(std::istream &input, std::string suffix);
49 bool save(std::ostream &output, std::string suffix, const std::vector<atom *> &atoms);
50 bool saveSelectedAtoms(std::ostream &output, std::string suffix);
51 bool saveSelectedMolecules(std::ostream &output, std::string suffix);
52 bool saveWorld(std::ostream &output, std::string suffix);
53 MpqcParser &getMpqc();
54 PcpParser &getPcp();
55 PdbParser &getPdb();
56 TremoloParser &getTremolo();
57 XyzParser &getXyz();
58
59 ParserTypes getTypeFromName(std::string type);
60 ParserTypes getTypeFromSuffix(std::string type);
61
62 void SetOutputPrefixForAll(std::string &_prefix);
63 void SaveAll();
64
65private:
66 // private constructors as this is a singleton
67 FormatParserStorage();
68 ~FormatParserStorage();
69
70 // list of allocated parsers
71 std::vector<FormatParser *> ParserList;
72
73 // list of allocated strams
74 std::vector<std::ofstream *> ParserStream;
75
76 // which parser is already present
77 std::vector<bool> ParserPresent;
78
79 // default suffix of each parser type
80 std::map<ParserTypes, std::string> ParserSuffixes;
81 std::map<std::string, ParserTypes> ParserLookupSuffixes;
82
83 // function pointers to each add...()
84 std::map< ParserTypes, void (FormatParserStorage::*)() > ParserAddFunction;
85
86 // type name of each parser type and reverse lookup
87 std::map<ParserTypes, std::string> ParserNames;
88 std::map<std::string, ParserTypes> ParserLookupNames;
89
90
91 // prefix of the filenames to use on save
92 std::string prefix;
93};
94
95#endif // FORMATPARSERSTORAGE_HPP_
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