source: src/Actions/WorldAction/ScaleBoxAction.cpp@ c307ba

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Last change on this file since c307ba was b5b01e, checked in by Frederik Heber <heber@…>, 12 years ago

ActionState extracted into own header file, rename Action::state_ptr -> ActionState::ptr.

  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[97ebf8]23/*
24 * ScaleBoxAction.cpp
25 *
26 * Created on: May 8, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[6f0841]37#include "Atom/atom.hpp"
[ad011c]38#include "CodePatterns/Log.hpp"
[cbfb9a]39#include "LinearAlgebra/RealSpaceMatrix.hpp"
[57f243]40#include "LinearAlgebra/Vector.hpp"
[97ebf8]41#include "World.hpp"
[84c494]42#include "Box.hpp"
[97ebf8]43
44#include <iostream>
45#include <string>
[cbfb9a]46#include <vector>
[97ebf8]47
[1fd675]48#include "Actions/WorldAction/ScaleBoxAction.hpp"
[22e780]49
[ce7fdc]50using namespace MoleCuilder;
51
[1fd675]52// and construct the stuff
53#include "ScaleBoxAction.def"
54#include "Action_impl_pre.hpp"
55/** =========== define the function ====================== */
[b5b01e]56ActionState::ptr WorldScaleBoxAction::performCall() {
[97ebf8]57 double x[NDIM];
58
[cbfb9a]59 // scale atoms
[22e780]60 for (int i=0;i<NDIM;i++)
[f10b0c]61 x[i] = params.Scaler.get()[i];
[cbfb9a]62 std::vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
63 for(std::vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
[d74077]64 (*AtomRunner)->ScaleAll(x);
[97ebf8]65 }
[22e780]66
[cbfb9a]67 // scale box
[cca9ef]68 RealSpaceMatrix M = World::getInstance().getDomain().getM();
69 RealSpaceMatrix scale;
[22e780]70 for (int i=0;i<NDIM;i++) {
[f10b0c]71 scale.at(i,i) = params.Scaler.get()[i];
[22e780]72 }
73 M *= scale;
74 World::getInstance().setDomain(M);
75
[3bd460a]76 // give final box size
77 LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
78
[cbfb9a]79 // create undo state
80 WorldScaleBoxState *UndoState = new WorldScaleBoxState(params);
81
[b5b01e]82 return ActionState::ptr(UndoState);
[97ebf8]83}
84
[b5b01e]85ActionState::ptr WorldScaleBoxAction::performUndo(ActionState::ptr _state) {
[cbfb9a]86 WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
87
88 // scale back atoms
89 double x[NDIM];
90 for (int i=0;i<NDIM;i++)
[f10b0c]91 x[i] = 1./state->params.Scaler.get()[i];
[cbfb9a]92 vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
93 for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
94 (*AtomRunner)->ScaleAll(x);
95 }
96
97 // scale back box
98 RealSpaceMatrix M = World::getInstance().getDomain().getM();
99 RealSpaceMatrix scale;
100 for (int i=0;i<NDIM;i++) {
[f10b0c]101 scale.at(i,i) = 1./state->params.Scaler.get()[i];
[cbfb9a]102 }
103 M *= scale;
104 World::getInstance().setDomain(M);
[97ebf8]105
[cbfb9a]106 // give final box size
107 LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
108
[b5b01e]109 return ActionState::ptr(_state);
[97ebf8]110}
111
[b5b01e]112ActionState::ptr WorldScaleBoxAction::performRedo(ActionState::ptr _state){
[cbfb9a]113 WorldScaleBoxState *state = assert_cast<WorldScaleBoxState*>(_state.get());
114
115 // scale atoms
116 double x[NDIM];
117 for (int i=0;i<NDIM;i++)
[f10b0c]118 x[i] = state->params.Scaler.get()[i];
[cbfb9a]119 vector<atom*> AllAtoms = World::getInstance().getAllAtoms();
120 for(vector<atom*>::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner) {
121 (*AtomRunner)->ScaleAll(x);
122 }
123
124 // scale box
125 RealSpaceMatrix M = World::getInstance().getDomain().getM();
126 RealSpaceMatrix scale;
127 for (int i=0;i<NDIM;i++) {
[f10b0c]128 scale.at(i,i) = state->params.Scaler.get()[i];
[cbfb9a]129 }
130 M *= scale;
131 World::getInstance().setDomain(M);
132
133 // give final box size
134 LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
135
[b5b01e]136 return ActionState::ptr(_state);
[97ebf8]137}
138
139bool WorldScaleBoxAction::canUndo() {
[cbfb9a]140 return true;
[97ebf8]141}
142
143bool WorldScaleBoxAction::shouldUndo() {
[cbfb9a]144 return true;
[97ebf8]145}
[1fd675]146/** =========== end of function ====================== */
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