/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 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 .
*/
/*
* StretchBondAction.cpp
*
* Created on: Sep 26, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include "Actions/MoleculeAction/StretchBondAction.hpp"
#include
#include "CodePatterns/Log.hpp"
#include "CodePatterns/Verbose.hpp"
#include "LinearAlgebra/Plane.hpp"
#include "Atom/atom.hpp"
#include "Bond/bond.hpp"
#include "Bond/StretchBond.hpp"
#include "Graph/BoostGraphHelpers.hpp"
#include "World.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "StretchBondAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr MoleculeStretchBondAction::performCall()
{
const std::vector< atom *> atoms = World::getInstance().getSelectedAtoms();
StretchBondUtil stretcher(atoms);
const double bonddistance = params.bonddistance.get();
bool status = stretcher(bonddistance);
if (status) {
MoleculeStretchBondState *UndoState =
new MoleculeStretchBondState(
stretcher.getShift(),
stretcher.getBondSides(),
&stretcher.getMolecule(),
params);
return ActionState::ptr(UndoState);
} else {
STATUS("Failed, exactly two atoms must be selected.");
return Action::failure;
}
}
ActionState::ptr MoleculeStretchBondAction::performUndo(ActionState::ptr _state) {
MoleculeStretchBondState *state = assert_cast(_state.get());
// use given plane to undo
Box &domain = World::getInstance().getDomain();
for (size_t i=0;i<2;++i) {
for (BoostGraphHelpers::Nodeset_t::const_iterator iter = state->bondside_sets[i].begin();
iter != state->bondside_sets[i].end(); ++iter) {
atom &walker = *World::getInstance().getAtom(AtomById(*iter));
const Vector &position = walker.getPosition();
walker.setPosition( domain.enforceBoundaryConditions(position-state->Shift[i]) );
}
}
return ActionState::ptr(_state);
}
ActionState::ptr MoleculeStretchBondAction::performRedo(ActionState::ptr _state){
MoleculeStretchBondState *state = assert_cast(_state.get());
Box &domain = World::getInstance().getDomain();
for (size_t i=0;i<2;++i) {
for (BoostGraphHelpers::Nodeset_t::const_iterator iter = state->bondside_sets[i].begin();
iter != state->bondside_sets[i].end(); ++iter) {
atom &walker = *World::getInstance().getAtom(AtomById(*iter));
const Vector &position = walker.getPosition();
walker.setPosition( domain.enforceBoundaryConditions(position+state->Shift[i]) );
}
}
return ActionState::ptr(_state);
}
bool MoleculeStretchBondAction::canUndo() {
return true;
}
bool MoleculeStretchBondAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */