/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2016 Frederik Heber. 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 .
*/
/*
* BondSetDegreeAction.cpp
*
* Created on: Oct 01, 2016
* 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/BondSetDegreeAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "BondSetDegreeAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr BondSetDegreeAction::performCall() {
// check preconditions
World& world = World::getInstance();
if (world.countSelectedAtoms() <= 1) {
ELOG(1, "There must be at least two atoms selected for BondSetDegreeAction.");
return Action::failure;
}
for (World::AtomSelectionConstIterator firstiter = world.beginAtomSelection();
firstiter != world.endAtomSelection(); ++firstiter) {
bool status = false;
for (World::AtomSelectionConstIterator seconditer = world.beginAtomSelection();
seconditer != world.endAtomSelection(); ++seconditer) {
if (firstiter == seconditer)
continue;
if ((firstiter->second)->IsBondedTo(WorldTime::getTime(), seconditer->second)) {
status = true;
}
}
if (!status) {
ELOG(1, "Selected atom #" << firstiter->second->getId() << " has no bonds.");
return Action::failure;
}
}
// store current degrees in vector
BondDegrees_t BondDegrees;
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)) {
bond::ptr bond = (firstiter->second)->getBond(seconditer->second);
BondInfo bondinfo(bond);
BondDegrees.push_back( bondinfo );
}
}
}
if (BondDegrees.empty()) {
ELOG(1, "All bonds are already present.");
return Action::failure;
}
// create undo state
BondSetDegreeState *UndoState = new BondSetDegreeState(BondDegrees, params);
// execute action
for (BondDegrees_t::const_iterator iter = BondDegrees.begin();
iter != BondDegrees.end(); ++iter) {
atom *firstatom = world.getAtom(AtomById((*iter).leftid));
atom *secondatom = world.getAtom(AtomById((*iter).rightid));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondSetDegreeAction::performCall() - at least one of the ids "
+toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
const bond::ptr bond = firstatom->getBond(secondatom);
bond->setDegree(params.degree.get());
}
return ActionState::ptr(UndoState);
}
ActionState::ptr BondSetDegreeAction::performUndo(ActionState::ptr _state) {
BondSetDegreeState *state = assert_cast(_state.get());
// check whether bond already existed
World& world = World::getInstance();
for (BondDegrees_t::const_iterator iter = state->bonddegrees.begin();
iter != state->bonddegrees.end(); ++iter) {
atom *firstatom = world.getAtom(AtomById((*iter).leftid));
atom *secondatom = world.getAtom(AtomById((*iter).rightid));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondSetDegreeAction::performUndo() - at least one of the ids "
+toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
const bond::ptr bond = firstatom->getBond(secondatom);
bond->setDegree((*iter).degree);
} else {
ELOG(2, "There is no bond in between "+toString((*iter).leftid)
+" and "+toString((*iter).rightid)+".");
}
}
return ActionState::ptr(_state);
}
ActionState::ptr BondSetDegreeAction::performRedo(ActionState::ptr _state){
BondSetDegreeState *state = assert_cast(_state.get());
// check whether bond already existed
World& world = World::getInstance();
for (BondDegrees_t::const_iterator iter = state->bonddegrees.begin();
iter != state->bonddegrees.end(); ++iter) {
atom * const firstatom = world.getAtom(AtomById((*iter).leftid));
atom * const secondatom = world.getAtom(AtomById((*iter).rightid));
ASSERT((firstatom != NULL) && (secondatom != NULL),
"BondSetDegreeAction::performRedo() - at least one of the ids "
+toString((*iter).leftid)+" or "+toString((*iter).rightid)+" is not present.");
if (firstatom->IsBondedTo(WorldTime::getTime(), secondatom)) {
const bond::ptr bond = firstatom->getBond(secondatom);
bond->setDegree(state->params.degree.get());
} else {
ELOG(2, "There is no bond in between "+toString((*iter).leftid)
+" and "+toString((*iter).rightid)+".");
}
}
return ActionState::ptr(_state);
}
bool BondSetDegreeAction::canUndo() {
return true;
}
bool BondSetDegreeAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */