/* * 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 . */ /* * AddPotentialAction.cpp * * Created on: Aug 17, 2025 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #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 ®istry = 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(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(_state.get()); PotentialRegistry ®istry = 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(_state.get()); // We assume here that the potential may be safely added again and drop all checks PotentialRegistry ®istry = 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 ====================== */