| 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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| 5 | *
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| 6 | *
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| 7 | * This file is part of MoleCuilder.
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| 8 | *
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| 9 | * MoleCuilder is free software: you can redistribute it and/or modify
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| 10 | * it under the terms of the GNU General Public License as published by
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| 11 | * the Free Software Foundation, either version 2 of the License, or
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| 12 | * (at your option) any later version.
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| 13 | *
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| 14 | * MoleCuilder is distributed in the hope that it will be useful,
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| 15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 17 | * GNU General Public License for more details.
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| 18 | *
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| 19 | * You should have received a copy of the GNU General Public License
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| 20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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| 21 | */
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| 22 |
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| 23 | /*
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| 24 | * AtomicInfo.cpp
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| 25 | *
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| 26 | * Created on: Aug 10, 2010
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| 27 | * Author: heber
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| 28 | */
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| 29 |
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| 30 | // include config.h
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| 31 | #ifdef HAVE_CONFIG_H
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| 32 | #include <config.h>
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| 33 | #endif
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| 34 |
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| 35 | #include "CodePatterns/MemDebug.hpp"
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| 36 |
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| 37 | #include "atom.hpp"
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| 38 | #include "AtomicInfo.hpp"
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| 39 | #include "CodePatterns/Assert.hpp"
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| 40 | #include "Descriptors/AtomIdDescriptor.hpp"
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| 41 | #include "Descriptors/MoleculeIdDescriptor.hpp"
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| 42 | #include "Element/element.hpp"
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| 43 | #include "LinearAlgebra/Vector.hpp"
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| 44 | #include "molecule.hpp"
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| 45 | #include "World.hpp"
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| 46 |
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| 47 | /********************************** Functions for class AtomicInfo **********************************/
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| 48 |
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| 49 | AtomicInfo::AtomicInfo() :
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| 50 | Type(NULL),
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| 51 | charge(0.),
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| 52 | FatherId(0),
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| 53 | MolId(0),
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| 54 | Id(0),
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| 55 | Nr(0)
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| 56 | {}
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| 57 |
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| 58 | AtomicInfo::AtomicInfo(const atom &_atom) :
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| 59 | Position(_atom.getPosition()),
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| 60 | Type(_atom.getType()),
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| 61 | charge(_atom.getCharge()),
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| 62 | Velocity(_atom.getAtomicVelocity()),
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| 63 | Force(_atom.getAtomicForce()),
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| 64 | FatherId(_atom.father->getId()),
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| 65 | MolId(0),
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| 66 | Id(_atom.getId()),
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| 67 | Nr(_atom.getNr())
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| 68 | {
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| 69 | const molecule * const mol = _atom.getMolecule();
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| 70 | ASSERT(mol != NULL,
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| 71 | "Atom "+toString(_atom.getId())+" is not associated with any molecule.");
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| 72 | MolId = mol->getId();
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| 73 | }
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| 74 |
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| 75 | AtomicInfo::~AtomicInfo()
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| 76 | {}
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| 77 |
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| 78 |
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| 79 | bool AtomicInfo::setAtom(atom &_atom) const
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| 80 | {
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| 81 | _atom.setPosition(Position);
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| 82 | _atom.setType(Type);
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| 83 | _atom.setCharge(charge);
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| 84 | _atom.setAtomicVelocity(Velocity);
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| 85 | _atom.setAtomicForce(Force);
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| 86 |
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| 87 | // set old id
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| 88 | bool status = true;
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| 89 | if (_atom.getId() != Id)
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| 90 | status = _atom.changeId(Id);
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| 91 |
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| 92 | // set its father
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| 93 | atom * const _father = World::getInstance().getAtom(AtomById(FatherId));
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| 94 | if (_father == NULL)
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| 95 | _atom.father = &_atom;
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| 96 | else
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| 97 | _atom.father = _father;
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| 98 |
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| 99 | // setting molecule
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| 100 | molecule * const _mol = World::getInstance().getMolecule(MoleculeById(MolId));
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| 101 | if (_mol != NULL)
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| 102 | _atom.setMolecule(_mol); // this is ok, mol is const within AtomicInfo, but not outside (atoms need to register)
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| 103 | _atom.changeNr(Nr);
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| 104 |
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| 105 | return status;
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| 106 | }
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| 107 |
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| 108 | atomId_t AtomicInfo::getId() const {
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| 109 | return Id;
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| 110 | }
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| 111 |
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| 112 | AtomicInfo& AtomicInfo::operator=(const AtomicInfo& AI)
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| 113 | {
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| 114 | if (&AI == this) // check self-assignment
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| 115 | return *this;
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| 116 | Position = AI.Position;
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| 117 | Type = AI.Type;
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| 118 | FatherId = AI.FatherId;
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| 119 | MolId = AI.MolId;
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| 120 | Velocity = AI.Velocity;
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| 121 | Force = AI.Force;
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| 122 | Id = AI.Id;
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| 123 | Nr = AI.Nr;
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| 124 | return *this;
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| 125 | }
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| 126 |
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