source: src/Parser/TremoloAtomInfoContainer.hpp@ 50e4e5

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 50e4e5 was 305e7e, checked in by Frederik Heber <heber@…>, 14 years ago

FIX: Type is actually spelled type with TREMOLO.
  • Property mode set to 100644
File size: 1.1 KB
Line 
1/*
2 * TremoloAtomInfoContainer.hpp
3 *
4 * Created on: Dec 7, 2010
5 * Author: heber
6 */
7
8#ifndef TREMOLOATOMINFOCONTAINER_HPP_
9#define TREMOLOATOMINFOCONTAINER_HPP_
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16
17#include <string>
18#include <vector>
19
20#include "TremoloKey.hpp"
21
22/**
23 * Holds tremolo-specific information which is not store in the atom class.
24 */
25class TremoloAtomInfoContainer {
26public:
27 TremoloAtomInfoContainer();
28 void set(TremoloKey::atomDataKey key, std::string value);
29 std::string get(TremoloKey::atomDataKey key) const;
30 std::string F;
31 std::string stress;
32 std::string imprData;
33 std::string GroupMeasureTypeNo;
34 std::string type;
35 std::string extType;
36 std::string name;
37 std::string resName;
38 std::string chainID;
39 std::string resSeq;
40 std::string occupancy;
41 std::string tempFactor;
42 std::string segID;
43 std::string Charge;
44 std::string charge;
45 std::string GrpTypeNo;
46 std::string torsion;
47 std::vector<int> neighbors;
48 bool neighbors_processed;
49};
50
51std::ostream& operator<<(std::ostream& out, const TremoloAtomInfoContainer&);
52
53#endif /* TREMOLOATOMINFOCONTAINER_HPP_ */
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