AutomationFragmentation_failures
Candidate_v1.6.1
ChemicalSpaceEvaluator
Enhanced_StructuralOptimization_continued
Exclude_Hydrogens_annealWithBondGraph
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_contraction-expansion
Gui_displays_atomic_force_velocity
PythonUI_with_named_parameters
StoppableMakroAction
TremoloParser_IncreasedPrecision
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Last change
on this file since c87d6e was 6145577, checked in by Frederik Heber <frederik.heber@…>, 7 years ago |
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FIX: ForceAnnealingAction's Undo is again working.
- AtomicInfo::setAtom() and SetAtomsFromAtomicInfo() now accept a time step.
This allows to undo changes to the old state (where forces might have
been passed to) and the current state (modified by time integration).
- TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the
additional time stepping is extracted (and the tests were changed already).
I.e. the extra trajectory step is because of step-world-time and not because
of force-annealing. Hence, it should not be undone here.
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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 | * AtomicInfo.hpp
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| 3 | *
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| 4 | * Created on: Aug 10, 2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef ATOMICINFO_HPP_
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| 9 | #define ATOMICINFO_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 "LinearAlgebra/Vector.hpp"
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| 17 | #include "types.hpp"
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| 18 |
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| 19 | #include <vector>
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| 20 |
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| 21 | #include "Bond/BondInfo.hpp"
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| 22 | #include "WorldTime.hpp"
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| 23 |
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| 24 | class atom;
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| 25 | class element;
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| 26 | class molecule;
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| 27 |
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| 28 | /** This is for storing and transfering the information contained within an atom.
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| 29 | * This is needed for Undo/Redo operations of AtomActions.
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| 30 | */
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| 31 | class AtomicInfo {
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| 32 | public:
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| 33 | AtomicInfo();
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| 34 | AtomicInfo(const atom &_atom, const unsigned int _step = WorldTime::getTime());
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| 35 | AtomicInfo(const AtomicInfo &_atominfo);
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| 36 | ~AtomicInfo();
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| 37 |
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| 38 | bool setAtom(atom &_atom, const unsigned int _step = WorldTime::getTime()) const;
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| 39 | atomId_t getId() const;
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| 40 |
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| 41 | AtomicInfo& operator=(const AtomicInfo&);
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| 42 |
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| 43 | private:
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| 44 | Vector Position;
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| 45 | const element * Type;
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| 46 | double charge;
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| 47 | Vector Velocity;
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| 48 | Vector Force;
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| 49 | atomId_t FatherId;
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| 50 | moleculeId_t MolId;
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| 51 | atomId_t Id;
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| 52 | int Nr;
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| 53 | std::vector<BondInfo> bonds;
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| 54 | };
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| 55 |
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| 56 |
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| 57 | #endif /* ATOMICINFO_HPP_ */
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