Candidate_v1.7.0
stable
|
Last change
on this file since e9f307 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- TESTFIX: ForceAnnealing's undo test.conf was no longer valid since the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.
|
-
Property mode
set to
100644
|
|
File size:
1.1 KB
|
| Line | |
|---|
| 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 |
|
|---|
| 11 | // include config.h
|
|---|
| 12 | #ifdef HAVE_CONFIG_H
|
|---|
| 13 | #include <config.h>
|
|---|
| 14 | #endif
|
|---|
| 15 |
|
|---|
| 16 | #include "LinearAlgebra/Vector.hpp"
|
|---|
| 17 | #include "types.hpp"
|
|---|
| 18 |
|
|---|
| 19 | #include <vector>
|
|---|
| 20 |
|
|---|
| 21 | #include "Bond/BondInfo.hpp"
|
|---|
| 22 | #include "WorldTime.hpp"
|
|---|
| 23 |
|
|---|
| 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();
|
|---|
| 34 | AtomicInfo(const atom &_atom, const unsigned int _step = WorldTime::getTime());
|
|---|
| 35 | AtomicInfo(const AtomicInfo &_atominfo);
|
|---|
| 36 | ~AtomicInfo();
|
|---|
| 37 |
|
|---|
| 38 | bool setAtom(atom &_atom, const unsigned int _step = WorldTime::getTime()) const;
|
|---|
| 39 | atomId_t getId() const;
|
|---|
| 40 |
|
|---|
| 41 | AtomicInfo& operator=(const AtomicInfo&);
|
|---|
| 42 |
|
|---|
| 43 | private:
|
|---|
| 44 | Vector Position;
|
|---|
| 45 | const element * Type;
|
|---|
| 46 | double charge;
|
|---|
| 47 | Vector Velocity;
|
|---|
| 48 | Vector Force;
|
|---|
| 49 | atomId_t FatherId;
|
|---|
| 50 | moleculeId_t MolId;
|
|---|
| 51 | atomId_t Id;
|
|---|
| 52 | int Nr;
|
|---|
| 53 | std::vector<BondInfo> bonds;
|
|---|
| 54 | };
|
|---|
| 55 |
|
|---|
| 56 |
|
|---|
| 57 | #endif /* ATOMICINFO_HPP_ */
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
