source: src/Actions/PotentialAction/AddPotentialAction.cpp@ e9f307

/*
 * Project: MoleCuilder
 * Description: creates and alters molecular systems
 * Copyright (C)  2025 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 <http://www.gnu.org/licenses/>.
 */

/*
 * AddPotentialAction.cpp
 *
 *  Created on: Aug 17, 2025
 *      Author: heber
 */

// include config.h
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

//#include "CodePatterns/MemDebug.hpp"

#include "Actions/PotentialAction/AddPotentialAction.hpp"

#include "CodePatterns/Log.hpp"
#include "CodePatterns/toString.hpp"

#include "Potentials/PotentialFactory.hpp"
#include "Potentials/PotentialRegistry.hpp"
#include "Potentials/PotentialTrainer.hpp"

using namespace MoleCuilder;

class EmpiricalPotential;

// and construct the stuff
#include "AddPotentialAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */

ActionState::ptr PotentialAddPotentialAction::performCall()
{
        const unsigned int particleTypeNumber = PotentialFactory::getConstInstance().getPotentialsParticleTypeNumber(params.potential_type.get());
  if (params.charges.get().size() != particleTypeNumber) {
    STATUS("Insufficient charges given!");
    return Action::failure;
  }
        // charges specify the potential type
        SerializablePotential::ParticleTypes_t chargenumbers = PotentialTrainer::getNumbersFromElements(params.charges.get());

        PotentialRegistry &registry = PotentialRegistry::getInstance();
        EmpiricalPotential * const potential = PotentialFactory::getConstInstance().createInstance(params.potential_type.get(), chargenumbers);
        if (potential == NULL) {
                STATUS("Failed to instantiate a potential of type "+params.potential_type.get()+".");
    return Action::failure;
        }
        if (!registry.isPresentByName(potential->getName())) {
                registry.registerInstance(potential);
        } else {
                STATUS("A potential of type "+params.potential_type.get()+" with charges "+toString<SerializablePotential::ParticleTypes_t>(chargenumbers)+" is already registered.");
                delete potential;
    return Action::failure;
        }
        STATUS("Successfully registered a new potential of type "+params.potential_type.get()+".");
        PotentialAddPotentialState * const UndoState = new PotentialAddPotentialState(potential->getName(), chargenumbers, params);
  return ActionState::ptr(UndoState);
}

ActionState::ptr PotentialAddPotentialAction::performUndo(ActionState::ptr _state) {
        PotentialAddPotentialState * const state = assert_cast<PotentialAddPotentialState*>(_state.get());

  PotentialRegistry &registry = PotentialRegistry::getInstance();
  EmpiricalPotential *potential = registry.getByName(state->potential_name);
        if (potential == NULL) {
                ELOG(1, "UNDO: Could not find a potential named "+state->potential_name+" to remove.");
                return Action::failure;
        }
        registry.unregisterInstance(potential);
        delete potential;
  return ActionState::ptr(_state);
}

ActionState::ptr PotentialAddPotentialAction::performRedo(ActionState::ptr _state){
        PotentialAddPotentialState * const state = assert_cast<PotentialAddPotentialState*>(_state.get());

        // We assume here that the potential may be safely added again and drop all checks
  PotentialRegistry &registry = PotentialRegistry::getInstance();
        EmpiricalPotential * const potential = PotentialFactory::getConstInstance().createInstance(state->params.potential_type.get(), state->chargenumbers);
        registry.registerInstance(potential);
  return ActionState::ptr(_state);
}

bool PotentialAddPotentialAction::canUndo() {
  return true;
}

bool PotentialAddPotentialAction::shouldUndo() {
  return true;
}
/** =========== end of function ====================== */