/*
* 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 .
*/
/*
* BondRemoveAction.cpp
*
* Created on: Nov 14, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include "Atom/atom.hpp"
#include "Bond/bond.hpp"
#include "CodePatterns/Assert.hpp"
#include "CodePatterns/Log.hpp"
#include "CodePatterns/Verbose.hpp"
#include "Descriptors/AtomIdDescriptor.hpp"
#include "World.hpp"
#include "WorldTime.hpp"
#include
#include
#include "Actions/BondAction/BondRemoveAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "BondRemoveAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr BondRemoveAction::performCall() {
// check preconditions
World& world = World::getInstance();
if (world.countSelectedAtoms() <= 1) {
STATUS("At least two atoms must be selected for BondAction Remove.");
return Action::failure;
}
bondPairIds_t bondPairIds;
for (World::AtomSelectionConstIterator firstiter = world.beginAtomSelection();
firstiter != world.endAtomSelection(); ++firstiter) {
for (World::AtomSelectionConstIterator seconditer = firstiter;
seconditer != world.endAtomSelection(); ++seconditer) {
if (firstiter == seconditer)
continue;
if ((firstiter->second)->IsBondedTo(WorldTime::getTime(), seconditer->second))
bondPairIds.push_back(
std::make_pair((firstiter->second)->getId(), (seconditer->second)->getId()));
}
}
if (bondPairIds.empty()) {
STATUS("No bonds are present.");
return Action::failure;
}
// create undo
BondRemoveState *UndoState = new BondRemoveState(bondPairIds, params);
// execute action
for (bondPairIds_t::const_iterator iter = bondPairIds.begin();
iter != bondPairIds.end(); ++iter) {
atom *firstatom = world.getAtom(AtomById(iter->first));
atom *secondatom = world.getAtom(AtomById(iter->second));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondAddAction::performCall() - at least one of the ids "
+toString(iter->first)+" or "+toString(iter->second)+" is not present.");
firstatom->removeBond(WorldTime::getTime(), secondatom);
ASSERT( !firstatom->IsBondedTo(WorldTime::getTime(), secondatom),
"BondAddAction::performCall() - adding bond in between "
+toString(*firstatom)+" and "+toString(*secondatom)+" failed.");
}
return ActionState::ptr(UndoState);
}
ActionState::ptr BondRemoveAction::performUndo(ActionState::ptr _state) {
BondRemoveState *state = assert_cast(_state.get());
World& world = World::getInstance();
for (bondPairIds_t::const_iterator iter = state->bondPairIds.begin();
iter != state->bondPairIds.end(); ++iter) {
atom * const firstatom = world.getAtom(AtomById(iter->first));
atom * const secondatom = world.getAtom(AtomById(iter->second));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondAddAction::performCall() - at least one of the ids "
+toString(iter->first)+" or "+toString(iter->second)+" is not present.");
if (!firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
firstatom->addBond(WorldTime::getTime(), secondatom);
} else {
ELOG(2, "There is already a bond in between "+toString(iter->first)
+" and "+toString(iter->second)+".");
}
}
return ActionState::ptr(_state);
}
ActionState::ptr BondRemoveAction::performRedo(ActionState::ptr _state){
BondRemoveState *state = assert_cast(_state.get());
World& world = World::getInstance();
for (bondPairIds_t::const_iterator iter = state->bondPairIds.begin();
iter != state->bondPairIds.end(); ++iter) {
atom *firstatom = world.getAtom(AtomById(iter->first));
atom *secondatom = world.getAtom(AtomById(iter->second));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondAddAction::performCall() - at least one of the ids "
+toString(iter->first)+" or "+toString(iter->second)+" is not present.");
if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
firstatom->removeBond(WorldTime::getTime(), secondatom);
} else {
ELOG(2, "There is no bond in between "+toString(iter->first)
+" and "+toString(iter->second)+".");
}
}
return ActionState::ptr(_state);
}
bool BondRemoveAction::canUndo() {
return true;
}
bool BondRemoveAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */