/*
* 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 .
*/
/*
* RepeatBoxAction.cpp
*
* Created on: May 12, 2010
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "Descriptors/MoleculePtrDescriptor.hpp"
#include "Atom/atom.hpp"
#include "CodePatterns/Log.hpp"
#include "molecule.hpp"
#include "MoleculeListClass.hpp"
#include "LinearAlgebra/Vector.hpp"
#include "LinearAlgebra/RealSpaceMatrix.hpp"
#include "CodePatterns/Verbose.hpp"
#include "World.hpp"
#include "Box.hpp"
#include
#include
#include
#include
#include "Actions/WorldAction/RepeatBoxAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "RepeatBoxAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
void repeatMoleculesinDomain(
std::vector< unsigned int > Repeater,
const std::vector &AllMolecules)
{
LOG(0, "STATUS: Repeating box " << Repeater << " times for (x,y,z) axis.");
// set new domain
RealSpaceMatrix M = World::getInstance().getDomain().getM();
RealSpaceMatrix newM = M;
Vector x,y;
unsigned int n[NDIM];
RealSpaceMatrix repMat;
for (unsigned int axis = 0; axis < NDIM; axis++) {
Repeater[axis] = floor(Repeater[axis]);
if (Repeater[axis] < 1) {
ELOG(1, "Repetition factor must be greater than 1!");
Repeater[axis] = 1;
}
repMat.at(axis,axis) = Repeater[axis];
}
newM *= repMat;
World::getInstance().setDomain(newM);
// add molecules in each repeated domain part
molecule *newmol = NULL;
std::vector vectors;
MoleculeListClass *molecules = World::getInstance().getMolecules();
for (n[0] = 0; n[0] < Repeater[0]; n[0]++) {
y[0] = n[0];
for (n[1] = 0; n[1] < Repeater[1]; n[1]++) {
y[1] = n[1];
for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
y[2] = n[2];
if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
continue;
for (vector::const_iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
molecule * const mol = *MolRunner;
LOG(2, "DEBUG: Current mol is " << mol->name << "." << endl);
newmol = mol->CopyMolecule();
// TODO: remove this when World does not have MoleculeListClass anymore.
molecules->insert(newmol);
x = y;
x *= M;
// shift each atom into new position
for(molecule::iterator iter = newmol->begin(); iter != newmol->end(); ++iter)
(*iter)->setPosition((*iter)->getPosition() + x);
}
}
}
}
}
Action::state_ptr WorldRepeatBoxAction::performCall() {
std::vector AllMolecules;
DoLog(0) && (Log() << Verbose(0) << "Using all molecules." << endl);
AllMolecules = World::getInstance().getAllMolecules();
// prepare undo state
RealSpaceMatrix olddomain = World::getInstance().getDomain().getM();
std::set oldmolecules;
for(std::vector::const_iterator iter = AllMolecules.begin();
iter != AllMolecules.end();
++iter)
oldmolecules.insert(*iter);
WorldRepeatBoxState *undostate = new WorldRepeatBoxState(olddomain, oldmolecules, params);
repeatMoleculesinDomain(params.Repeater.get(), AllMolecules);
// give final box size
LOG(0, "Box domain is now " << World::getInstance().getDomain().getM());
return Action::state_ptr(undostate);
}
Action::state_ptr WorldRepeatBoxAction::performUndo(Action::state_ptr _state) {
WorldRepeatBoxState *state = assert_cast(_state.get());
MoleculeListClass *molecules = World::getInstance().getMolecules();
// set old domain
World::getInstance().setDomain(state->olddomain);
// remove all added molecules (and their atoms)
std::vector allmolecules = World::getInstance().getAllMolecules();
for (std::vector::iterator iter = allmolecules.begin();
iter != allmolecules.end();
++iter) {
if (state->oldmolecules.find(*iter) == state->oldmolecules.end()) {
(*iter)->removeAtomsinMolecule();
// TODO: Remove this when World don't has deprecated MoleculeListClass anymore
molecules->erase(*iter);
World::getInstance().destroyMolecule(*iter);
}
}
// give final box size
LOG(0, "Box domain restored to " << World::getInstance().getDomain().getM());
return Action::state_ptr(_state);
}
Action::state_ptr WorldRepeatBoxAction::performRedo(Action::state_ptr _state){
WorldRepeatBoxState *state = assert_cast(_state.get());
std::vector originalmolecules;
for(std::set::const_iterator iter = state->oldmolecules.begin();
iter != state->oldmolecules.end();
++iter)
originalmolecules.push_back(*iter);
repeatMoleculesinDomain(state->params.Repeater.get(), originalmolecules);
// give final box size
LOG(0, "Box domain is again " << World::getInstance().getDomain().getM());
return Action::state_ptr(_state);
}
bool WorldRepeatBoxAction::canUndo() {
return true;
}
bool WorldRepeatBoxAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */