Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
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_ChronosMutex
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_IntegrationTest
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
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 814b8c was fac58f, checked in by Frederik Heber <heber@…>, 10 years ago |
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Converted FormatParser::save() to using vector of const atom ptrs.
- required to change all save() functions in all parsers.
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
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| Line | |
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| 1 | /*
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| 2 | * XyzParser.hpp
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| 3 | *
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| 4 | * Created on: Mar 2, 2010
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| 5 | * Author: metzler
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| 6 | */
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| 7 |
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| 8 | #ifndef XYZPARSER_HPP_
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| 9 | #define XYZPARSER_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 |
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| 19 | #include "FormatParser.hpp"
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| 20 | #include "FormatParserTrait.hpp"
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| 21 | #include "FormatParserInterface.hpp"
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| 22 | #include "FormatParser_common.hpp"
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| 23 | #include "ParserTypes.hpp"
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| 24 |
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| 25 | // declaration of specialized FormatParserTrait
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| 26 | template<>
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| 27 | struct FormatParserTrait<xyz>
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| 28 | {
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| 29 | //!> Name of the parser
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| 30 | static const std::string name;
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| 31 | //!> suffix of the files the parser understands to read and write
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| 32 | static const std::string suffix;
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| 33 | //!> ParserTypes enumeration for the parser
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| 34 | static const enum ParserTypes type;
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| 35 | };
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| 36 |
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| 37 | /**
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| 38 | * Parser for XYZ files.
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| 39 | */
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| 40 | template <>
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| 41 | class FormatParser< xyz > : virtual public FormatParserInterface, public FormatParser_common
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| 42 | {
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| 43 | public:
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| 44 | FormatParser();
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| 45 | virtual ~FormatParser();
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| 46 | void load(std::istream* file);
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| 47 | void save(std::ostream* file, const std::vector<const atom *> &atoms);
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| 48 |
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| 49 | private:
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| 50 | static const std::string printCoordinate(const double value);
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| 51 |
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| 52 | private:
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| 53 | std::string comment;
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| 54 | };
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| 55 |
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| 56 | #endif /* XYZPARSER_HPP_ */
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