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
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
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
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 440ac3 was 305e7e, checked in by Frederik Heber <heber@…>, 14 years ago |
FIX: Type is actually spelled type with TREMOLO.
- corrected in TremoloParser.
- TESTFIX: the following tests has to be changed accordingly:
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Property mode
set to
100644
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File size:
1.1 KB
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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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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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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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29 | std::string get(TremoloKey::atomDataKey key) const;
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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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34 | std::string type;
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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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48 | bool neighbors_processed;
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49 | };
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50 |
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51 | std::ostream& operator<<(std::ostream& out, const TremoloAtomInfoContainer&);
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52 |
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53 | #endif /* TREMOLOATOMINFOCONTAINER_HPP_ */
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