/*
* 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 .
*/
/*
* CenterOnEdgeAction.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 "CodePatterns/Log.hpp"
#include "LinearAlgebra/MatrixContent.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "molecule.hpp"
#include "World.hpp"
#include
#include
#include
#include "Actions/WorldAction/CenterOnEdgeAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "CenterOnEdgeAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr WorldCenterOnEdgeAction::performCall() {
Vector Min;
Vector Max;
// create undo state
std::stringstream undostream;
boost::archive::text_oarchive oa(undostream);
const RealSpaceMatrix &matrix = World::getInstance().getDomain().getM();
oa << matrix;
std::vector< boost::shared_ptr > OldPositions;
std::vector AllAtoms = World::getInstance().getAllAtoms();
for (std::vector::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
OldPositions.push_back(
boost::shared_ptr(new Vector(
(*AtomRunner)->getPosition()
))
);
// get maximum and minimum
ASSERT(AllAtoms.size() > 0, "For CenteronEdge atoms must be present.");
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
RealSpaceMatrix domain;
for (int i=0;i=1. ? tmp : 1.0;
domain.at(i,i) = tmp;
}
World::getInstance().setDomain(domain);
// translate all atoms, such that Min is aty (0,0,0)
for (std::vector::iterator AtomRunner = AllAtoms.begin(); AtomRunner != AllAtoms.end(); ++AtomRunner)
*(*AtomRunner) -= Min;
// give final box size
LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
// create undo state
WorldCenterOnEdgeState *UndoState =
new WorldCenterOnEdgeState(
undostream.str(),
Min,
Max,
params
);
return ActionState::ptr(UndoState);
}
ActionState::ptr WorldCenterOnEdgeAction::performUndo(ActionState::ptr _state) {
WorldCenterOnEdgeState *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);
// translate all atoms back
std::vector AllAtoms = World::getInstance().getAllAtoms();
for (vector::iterator AtomRunner = AllAtoms.begin();
AtomRunner != AllAtoms.end();
++AtomRunner)
*(*AtomRunner) += state->Min;
// give final box size
LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
return ActionState::ptr(_state);
}
ActionState::ptr WorldCenterOnEdgeAction::performRedo(ActionState::ptr _state){
WorldCenterOnEdgeState *state = assert_cast(_state.get());
// set new box size
RealSpaceMatrix rmatrix;
for (int i=0;iMax[i]-state->Min[i];
tmp = fabs(tmp)>=1. ? tmp : 1.0;
rmatrix.at(i,i) = tmp;
}
World::getInstance().setDomain(rmatrix);
// translate all atoms, such that Min is aty (0,0,0)
std::vector AllAtoms = World::getInstance().getAllAtoms();
for (vector::iterator AtomRunner = AllAtoms.begin();
AtomRunner != AllAtoms.end();
++AtomRunner)
*(*AtomRunner) -= state->Min;
// give final box size
LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
return ActionState::ptr(_state);
}
bool WorldCenterOnEdgeAction::canUndo() {
return true;
}
bool WorldCenterOnEdgeAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */