/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* AddEmptyBoundaryAction.cpp
*
* Created on: May 8, 2010
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
// include headers that implement a archive in simple text format
#include
#include
#include "boost/serialization/vector.hpp"
#include "CodePatterns/MemDebug.hpp"
#include "Atom/atom.hpp"
#include "Box.hpp"
#include "CodePatterns/Log.hpp"
#include "LinearAlgebra/MatrixContent.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "World.hpp"
#include
#include
#include
#include "Actions/WorldAction/AddEmptyBoundaryAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "AddEmptyBoundaryAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
Action::state_ptr WorldAddEmptyBoundaryAction::performCall() {
Vector Min;
Vector Max;
int j=0;
// create undo domain
std::stringstream undostream;
boost::archive::text_oarchive oa(undostream);
const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
oa << matrix;
// get maximum and minimum
std::vector AllAtoms = World::getInstance().getAllAtoms();
if (AllAtoms.size() > 0) {
std::vector::iterator AtomRunner = AllAtoms.begin();
Min = (*AtomRunner)->getPosition();
Max = (*AtomRunner)->getPosition();
for (; AtomRunner != AllAtoms.end(); ++AtomRunner) {
for (int i=0;iat(i) > Max[i])
Max[i] = (*AtomRunner)->at(i);
if ((*AtomRunner)->at(i) < Min[i])
Min[i] = (*AtomRunner)->at(i);
}
}
// set new box size
double * const cell_size = new double[6];
for (j=0;j<6;j++)
cell_size[j] = 0.;
j=-1;
for (int i=0;i::iterator AtomRunner = AllAtoms.begin();
AtomRunner != AllAtoms.end();
++AtomRunner)
*(*AtomRunner) -= Min - params.boundary.get();
// give final box size
LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
// create undo state
WorldAddEmptyBoundaryState *UndoState =
new WorldAddEmptyBoundaryState(
undostream.str(),
World::getInstance().getDomain().getM(),
Min,
params
);
return Action::state_ptr(UndoState);
} else {
ELOG(2, "There must be atoms present for AddingEmptyBoundary.");
return Action::failure;
}
}
Action::state_ptr WorldAddEmptyBoundaryAction::performUndo(Action::state_ptr _state) {
WorldAddEmptyBoundaryState *state = assert_cast(_state.get());
// restore domain
RealSpaceMatrix matrix;
std::stringstream undostream(state->undostring);
boost::archive::text_iarchive ia(undostream);
ia >> matrix;
World::getInstance().setDomain(matrix);
// give final box size
LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
// restore atoms
std::vector AllAtoms = World::getInstance().getAllAtoms();
for (std::vector::iterator AtomRunner = AllAtoms.begin();
AtomRunner != AllAtoms.end();
++AtomRunner)
*(*AtomRunner) += state->Min - state->params.boundary.get();
return Action::state_ptr(_state);
}
Action::state_ptr WorldAddEmptyBoundaryAction::performRedo(Action::state_ptr _state){
WorldAddEmptyBoundaryState *state = assert_cast(_state.get());
World::getInstance().setDomain(state->newdomain);
// give final box size
LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
// shift atoms
std::vector AllAtoms = World::getInstance().getAllAtoms();
for (std::vector::iterator AtomRunner = AllAtoms.begin();
AtomRunner != AllAtoms.end();
++AtomRunner)
*(*AtomRunner) -= state->Min - state->params.boundary.get();
return Action::state_ptr(_state);
}
bool WorldAddEmptyBoundaryAction::canUndo() {
return true;
}
bool WorldAddEmptyBoundaryAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */