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AtomicInfo.hpp@ 91c409

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Candidate_v1.7.0 stable

Last change on this file since 91c409 was 6145577, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

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TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the additional time stepping is extracted (and the tests were changed already).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.

File size: 1.1 KB

Rev	Line
[e41c48]	1	/*
	2	* AtomicInfo.hpp
	3	*
	4	* Created on: Aug 10, 2010
	5	* Author: heber
	6	*/
	7
	8	#ifndef ATOMICINFO_HPP_
	9	#define ATOMICINFO_HPP_
	10
[56f73b]	11	// include config.h
	12	#ifdef HAVE_CONFIG_H
	13	#include <config.h>
	14	#endif
	15
[5cdd83]	16	#include "LinearAlgebra/Vector.hpp"
	17	#include "types.hpp"
[56f73b]	18
[c26617]	19	#include <vector>
	20
	21	#include "Bond/BondInfo.hpp"
[6145577]	22	#include "WorldTime.hpp"
[c26617]	23
[e41c48]	24	class atom;
	25	class element;
	26	class molecule;
	27
	28	/** This is for storing and transfering the information contained within an atom.
	29	* This is needed for Undo/Redo operations of AtomActions.
	30	*/
	31	class AtomicInfo {
	32	public:
	33	AtomicInfo();
[6145577]	34	AtomicInfo(const atom &_atom, const unsigned int _step = WorldTime::getTime());
[08111a]	35	AtomicInfo(const AtomicInfo &_atominfo);
[e41c48]	36	~AtomicInfo();
	37
[6145577]	38	bool setAtom(atom &_atom, const unsigned int _step = WorldTime::getTime()) const;
[e41c48]	39	atomId_t getId() const;
	40
	41	AtomicInfo& operator=(const AtomicInfo&);
	42
	43	private:
	44	Vector Position;
	45	const element * Type;
[2034f3]	46	double charge;
[e41c48]	47	Vector Velocity;
[7e51e1]	48	Vector Force;
[3867a7]	49	atomId_t FatherId;
	50	moleculeId_t MolId;
[e41c48]	51	atomId_t Id;
[560bbe]	52	int Nr;
[c26617]	53	std::vector<BondInfo> bonds;
[e41c48]	54	};
	55
	56
	57	#endif /* ATOMICINFO_HPP_ */

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