/*
* 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 .
*/
/*
* AtomByRandomAction.cpp
*
* Created on: Sep 11, 2020
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
//#include "CodePatterns/MemDebug.hpp"
#include "Atom/atom.hpp"
#include "CodePatterns/Log.hpp"
#include "CodePatterns/Verbose.hpp"
#include "World.hpp"
#include "Descriptors/AtomOrderDescriptor.hpp"
#include "RandomNumbers/RandomNumberDistributionFactory.hpp"
#include "RandomNumbers/RandomNumberDistribution.hpp"
#include "RandomNumbers/RandomNumberDistribution_Parameters.hpp"
#include "RandomNumbers/RandomNumberGenerator.hpp"
#include "RandomNumbers/RandomNumberGeneratorFactory.hpp"
#include
#include
#include
#include
#include
#include "AtomByRandomAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "AtomByRandomAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr SelectionAtomByRandomAction::performCall()
{
// get range of ids
const int number_atoms = World::getConstInstance().numAtoms();
LOG(2, "DEBUG: There are " << number_atoms << " to choose from.");
// sensibility check: atoms present to select?
if (number_atoms <= 0) {
STATUS("No atoms are present.");
return Action::failure;
}
const int number_requested = params.number_requested.get();
std::vector atom_ids;
if (number_requested >= number_atoms) {
STATUS("Desired number is equal or exceeds present atom count, selecting all.");
// select all atoms
World::getInstance().selectAllAtoms(AllAtoms());
// note down set of all ids for undo
const std::vector atoms = World::getConstInstance().getAllAtoms(AllAtoms());
std::transform(atoms.begin(), atoms.end(),
std::back_inserter(atom_ids), boost::bind( &atom::getId, _1) );
std::sort(atom_ids.begin(), atom_ids.end());
} else {
STATUS("Randomly selecting "+toString(number_requested)+" atoms.");
// get present type and parameter set for restore
const std::string oldtype = RandomNumberDistributionFactory::getConstInstance().getCurrentTypeName();
RandomNumberDistributionFactory::getInstance().setCurrentType("uniform_01");
const RandomNumberGenerator& rng = RandomNumberGeneratorFactory::getConstInstance().makeRandomNumberGenerator();
// randomly generate ids and select
std::set unique_ids;
while (unique_ids.size() < number_requested) {
const int current_id = (int)(rng()*number_atoms)+1;
const atom * const Walker = World::getConstInstance().getAtom(AtomByOrder(current_id));
if (Walker != NULL) {
LOG(1, "Selecting " << current_id << "th atom " << Walker->getName()
<< " from [1," << number_atoms << "]");
World::getInstance().selectAtom(Walker);
unique_ids.insert( Walker->getId() );
}
}
atom_ids.insert(atom_ids.begin(), unique_ids.begin(), unique_ids.end());
// restore old type and parameter set
RandomNumberDistributionFactory::getInstance().setCurrentType(oldtype);
}
return ActionState::ptr(new SelectionAtomByRandomState(atom_ids, params));
}
ActionState::ptr SelectionAtomByRandomAction::performUndo(ActionState::ptr _state) {
SelectionAtomByRandomState *state = assert_cast(_state.get());
for (atomids_t::const_iterator iter = state->undoatomids.begin();
iter != state->undoatomids.end(); ++iter)
World::getInstance().unselectAllAtoms(AtomById(*iter));
return ActionState::ptr(_state);
}
ActionState::ptr SelectionAtomByRandomAction::performRedo(ActionState::ptr _state){
SelectionAtomByRandomState *state = assert_cast(_state.get());
for (atomids_t::const_iterator iter = state->undoatomids.begin();
iter != state->undoatomids.end(); ++iter)
World::getInstance().selectAllAtoms(AtomById(*iter));
return ActionState::ptr(_state);
}
bool SelectionAtomByRandomAction::canUndo() {
return true;
}
bool SelectionAtomByRandomAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */