[2ced6b] | 1 | /*
|
---|
| 2 | * Project: MoleCuilder
|
---|
| 3 | * Description: creates and alters molecular systems
|
---|
[0aa122] | 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
|
---|
[5aaa43] | 5 | * Copyright (C) 2013 Frederik Heber. All rights reserved.
|
---|
[94d5ac6] | 6 | *
|
---|
| 7 | *
|
---|
| 8 | * This file is part of MoleCuilder.
|
---|
| 9 | *
|
---|
| 10 | * MoleCuilder is free software: you can redistribute it and/or modify
|
---|
| 11 | * it under the terms of the GNU General Public License as published by
|
---|
| 12 | * the Free Software Foundation, either version 2 of the License, or
|
---|
| 13 | * (at your option) any later version.
|
---|
| 14 | *
|
---|
| 15 | * MoleCuilder is distributed in the hope that it will be useful,
|
---|
| 16 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
|
---|
| 17 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
---|
| 18 | * GNU General Public License for more details.
|
---|
| 19 | *
|
---|
| 20 | * You should have received a copy of the GNU General Public License
|
---|
| 21 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
|
---|
[2ced6b] | 22 | */
|
---|
| 23 |
|
---|
| 24 | /*
|
---|
| 25 | * ObserverBoxStub.cpp
|
---|
| 26 | *
|
---|
| 27 | * Created on: Dec 22, 2011
|
---|
| 28 | * Author: heber
|
---|
| 29 | */
|
---|
| 30 |
|
---|
| 31 | // include config.h
|
---|
| 32 | #ifdef HAVE_CONFIG_H
|
---|
| 33 | #include <config.h>
|
---|
| 34 | #endif
|
---|
| 35 |
|
---|
| 36 | #include "CodePatterns/MemDebug.hpp"
|
---|
| 37 |
|
---|
| 38 | #include "Box.hpp"
|
---|
| 39 |
|
---|
| 40 | #include "CodePatterns/Observer/Channels.hpp"
|
---|
| 41 | #include "CodePatterns/Observer/Notification.hpp"
|
---|
| 42 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
|
---|
| 43 |
|
---|
| 44 |
|
---|
| 45 | Box::Box(RealSpaceMatrix _M) :
|
---|
| 46 | Observable("Box"),
|
---|
| 47 | M( new RealSpaceMatrix(_M) ),
|
---|
| 48 | Minv( new RealSpaceMatrix )
|
---|
| 49 | {
|
---|
| 50 | // observable stuff
|
---|
| 51 | Channels *OurChannel = new Channels;
|
---|
[708277] | 52 | NotificationChannels.insert( std::make_pair(static_cast<Observable *>(this), OurChannel) );
|
---|
[2ced6b] | 53 | // add instance for each notification type
|
---|
| 54 | OurChannel->addChannel(Box::MatrixChanged);
|
---|
| 55 | *Minv = M->invert();
|
---|
| 56 | }
|
---|
| 57 |
|
---|
| 58 | Box::~Box()
|
---|
| 59 | {
|
---|
| 60 | delete M;
|
---|
| 61 | delete Minv;
|
---|
| 62 | }
|
---|
| 63 |
|
---|
[15463a] | 64 | const RealSpaceMatrix &Box::getM() const
|
---|
| 65 | {
|
---|
| 66 | return *M;
|
---|
| 67 | }
|
---|
| 68 |
|
---|
[2ced6b] | 69 | const RealSpaceMatrix &Box::getMinv() const
|
---|
| 70 | {
|
---|
| 71 | return *Minv;
|
---|
| 72 | }
|
---|
| 73 |
|
---|
[712886] | 74 | Vector Box::enforceBoundaryConditions(const Vector &point) const{
|
---|
[c52e08] | 75 | return point;
|
---|
| 76 | }
|
---|
| 77 |
|
---|
| 78 | const BoundaryConditions::Conditions_t & Box::getConditions() const
|
---|
[2ced6b] | 79 | {
|
---|
[d66cb7] | 80 | return conditions.get();
|
---|
[2ced6b] | 81 | }
|
---|
| 82 |
|
---|
[c52e08] | 83 | double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
|
---|
| 84 | {
|
---|
| 85 | return point1.DistanceSquared(point2);
|
---|
| 86 | }
|
---|
| 87 |
|
---|
[2a0271] | 88 | bool Box::isValid(const Vector &p) const
|
---|
| 89 | {
|
---|
| 90 | return true;
|
---|
| 91 | }
|
---|
| 92 |
|
---|
[69459d] | 93 | void Box::setM(RealSpaceMatrix _M)
|
---|
| 94 | {
|
---|
| 95 | OBSERVE;
|
---|
| 96 | NOTIFY(MatrixChanged);
|
---|
| 97 | delete M;
|
---|
| 98 | M = new RealSpaceMatrix(_M);
|
---|
| 99 | *Minv = M->invert();
|
---|
| 100 | }
|
---|