source: src/Actions/SelectionAction/Atoms/AtomByRandomAction.cpp@ addb51

/*
 * 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 <http://www.gnu.org/licenses/>.
 */

/*
 * AtomByRandomAction.cpp
 *
 *  Created on: Sep 11, 2020
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#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 <algorithm>
#include <iostream>
#include <string>

#include <boost/bind.hpp>
#include <boost/shared_ptr.hpp>

#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<atomId_t> 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<const atom *> 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<atomId_t> 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<SelectionAtomByRandomState*>(_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<SelectionAtomByRandomState*>(_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 ====================== */