Action_Thermostats
        Add_AtomRandomPerturbation
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        AutomationFragmentation_failures
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph_documentation
        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
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        StoppableMakroAction
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since 917c46 was             305e7e, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
FIX: Type is actually spelled type with TREMOLO.
 corrected in TremoloParser.
TESTFIX: the following tests has to be changed accordingly:
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.1 KB | 
      
      
| Rev | Line |  | 
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| [031e2c6] | 1 | /* | 
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|  | 2 | * TremoloAtomInfoContainer.hpp | 
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|  | 3 | * | 
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|  | 4 | *  Created on: Dec 7, 2010 | 
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|  | 5 | *      Author: heber | 
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|  | 6 | */ | 
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|  | 7 |  | 
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|  | 8 | #ifndef TREMOLOATOMINFOCONTAINER_HPP_ | 
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|  | 9 | #define TREMOLOATOMINFOCONTAINER_HPP_ | 
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|  | 10 |  | 
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| [56f73b] | 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 |  | 
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| [031e2c6] | 17 | #include <string> | 
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|  | 18 | #include <vector> | 
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|  | 19 |  | 
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|  | 20 | #include "TremoloKey.hpp" | 
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|  | 21 |  | 
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|  | 22 | /** | 
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|  | 23 | * Holds tremolo-specific information which is not store in the atom class. | 
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|  | 24 | */ | 
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|  | 25 | class TremoloAtomInfoContainer { | 
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|  | 26 | public: | 
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|  | 27 | TremoloAtomInfoContainer(); | 
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|  | 28 | void set(TremoloKey::atomDataKey key, std::string value); | 
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| [4d4d33] | 29 | std::string get(TremoloKey::atomDataKey key) const; | 
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| [031e2c6] | 30 | std::string F; | 
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|  | 31 | std::string stress; | 
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|  | 32 | std::string imprData; | 
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|  | 33 | std::string GroupMeasureTypeNo; | 
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| [305e7e] | 34 | std::string type; | 
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| [031e2c6] | 35 | std::string extType; | 
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|  | 36 | std::string name; | 
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|  | 37 | std::string resName; | 
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|  | 38 | std::string chainID; | 
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|  | 39 | std::string resSeq; | 
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|  | 40 | std::string occupancy; | 
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|  | 41 | std::string tempFactor; | 
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|  | 42 | std::string segID; | 
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|  | 43 | std::string Charge; | 
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|  | 44 | std::string charge; | 
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|  | 45 | std::string GrpTypeNo; | 
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|  | 46 | std::string torsion; | 
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|  | 47 | std::vector<int> neighbors; | 
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| [0bbfa1] | 48 | bool neighbors_processed; | 
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| [031e2c6] | 49 | }; | 
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|  | 50 |  | 
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| [4d4d33] | 51 | std::ostream& operator<<(std::ostream& out, const TremoloAtomInfoContainer&); | 
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| [031e2c6] | 52 |  | 
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|  | 53 | #endif /* TREMOLOATOMINFOCONTAINER_HPP_ */ | 
|---|
       
      
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