source: src/Actions/UndoRedoHelpers.hpp@ aec098

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 aec098 was af9be32, checked in by Frederik Heber <heber@…>, 13 years ago

Added BondInfo to store bond's state information for later re-instantiation.
  • Property mode set to 100644
File size: 2.0 KB
Line 
1/*
2 * UndoRedoHelpers.hpp
3 *
4 * Created on: Apr 5, 2012
5 * Author: heber
6 */
7
8#ifndef UNDOREDOHELPERS_HPP_
9#define UNDOREDOHELPERS_HPP_
10
11
12// include config.h
13#ifdef HAVE_CONFIG_H
14#include <config.h>
15#endif
16
17#include <vector>
18
19#include "Atom/AtomicInfo.hpp"
20#include "Bond/BondInfo.hpp"
21
22namespace MoleCuilder {
23
24 /** Adds removed atoms back to the world whose state is stored as AtomicInfo.
25 *
26 * @param atoms vector of atomicInfo
27 * @return restoral was successful, at least atom could not be restored.
28 */
29 bool AddAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms);
30
31 /** Removes atoms whose state information is stored as AtomicInfo.
32 *
33 * @param atoms vector of atomicInfo
34 */
35 void RemoveAtomsFromAtomicInfo(std::vector<AtomicInfo> &atoms);
36
37 /** Stores the required bond information in for all \a atoms in \a bonds.
38 *
39 * @param atoms atoms whose bonds to store
40 * @param bonds vector with bond information on return
41 */
42 void StoreBondInformationFromAtoms(
43 const std::vector<const atom*> &atoms,
44 std::vector<BondInfo> &bonds);
45
46 /** Recreates bonds from information stored in \a bonds.
47 *
48 * @param bonds bond state information
49 * @return true - all bonds restored, false - at least one bond could not be restored
50 */
51 bool AddBondsFromBondInfo(const std::vector< BondInfo > &bonds);
52
53 /** Sets atoms to state information stored as AtomicInfo.
54 *
55 * @param movedatoms vector of atomicInfo
56 */
57 void SetAtomsFromAtomicInfo(std::vector<AtomicInfo> &movedatoms);
58
59 /** Selects all atoms inside the given vector
60 *
61 * @param movedatoms vector of atomicInfo
62 */
63 void SelectAtomsFromAtomicInfo(std::vector<AtomicInfo> &movedatoms);
64
65 /** Sets the atoms whose id is stored in given AtomicInfo in \a movedatoms
66 * to position in \a MovedToVector.
67 *
68 * @param movedatoms atoms whose position to change
69 * @param MovedToVector vector with old positions
70 */
71 void ResetAtomPosition(const std::vector<AtomicInfo> &movedatoms, const std::vector<Vector> &MovedToVector);
72}
73
74
75
76#endif /* UNDOREDOHELPERS_HPP_ */
Note: See TracBrowser for help on using the repository browser.