/* * 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 . */ /* * ConvexEnvelopeAction.cpp * * Created on: May 12, 2010 * Author: heber */ // include config.h #ifdef HAVE_CONFIG_H #include #endif //#include "CodePatterns/MemDebug.hpp" #include "CodePatterns/Log.hpp" #include "config.hpp" #include "LinkedCell/linkedcell.hpp" #include "LinkedCell/PointCloudAdaptor.hpp" #include "molecule.hpp" #include "Tesselation/boundary.hpp" #include "Tesselation/tesselation.hpp" #include "World.hpp" #include #include #include "Actions/TesselationAction/ConvexEnvelopeAction.hpp" using namespace MoleCuilder; // and construct the stuff #include "ConvexEnvelopeAction.def" #include "Action_impl_pre.hpp" /** =========== define the function ====================== */ ActionState::ptr TesselationConvexEnvelopeAction::performCall() { molecule * mol = NULL; bool Success = true; config *configuration = World::getInstance().getConfig(); for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) { mol = iter->second; class Tesselation *TesselStruct = NULL; const LinkedCell_deprecated *LCList = NULL; LOG(0, "Evaluating volume of the convex envelope."); LOG(1, "Storing tecplot convex data in " << params.filenameConvex.get() << "."); LOG(1, "Storing tecplot non-convex data in " << params.filenameNonConvex.get() << "."); PointCloudAdaptor cloud(mol, mol->name); LCList = new LinkedCell_deprecated(cloud, 2.*params.SphereRadius.get()); //Boundaries *BoundaryPoints = NULL; //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]); // TODO: Beide Funktionen sollten streams anstelle des Filenamen benutzen, besser fuer unit tests Success &= FindNonConvexBorder(mol, TesselStruct, LCList, params.SphereRadius.get(), params.filenameNonConvex.get().string().c_str()); //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]); const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.get().string().c_str(), params.DoOutputEveryStep.get()); // check whether tesselated structure is truly convex if (!TesselStruct->isConvex()) { ELOG(1, "Tesselated surface has not been properly convexized."); Success = false; } else { LOG(2, "DEBUG: We do have a convex surface tesselation now."); } // we check whether all molecule's atoms are still inside std::vector outside_atoms; for(molecule::const_iterator iter = const_cast(mol)->begin(); iter != const_cast(mol)->end(); ++iter) if (!TesselStruct->IsInnerPoint((*iter)->getPosition(), LCList)) outside_atoms.push_back((*iter)->getName()); if (outside_atoms.empty()) LOG(2, "DEBUG: All molecule's atoms are inside the tesselated, convex surface."); else { ELOG(1, "The following atoms are not inside the tesselated, convex surface:" << outside_atoms); Success = false; } const double clustervolume = TesselStruct->getVolumeOfConvexEnvelope(configuration->GetIsAngstroem()); LOG(0, "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3."); LOG(0, "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3."); delete(TesselStruct); delete(LCList); } if (Success) return Action::success; else { STATUS(std::string("Failed to find the non convex border") +std::string("containing all atoms") +std::string(".")); return Action::failure; } } ActionState::ptr TesselationConvexEnvelopeAction::performUndo(ActionState::ptr _state) { // TesselationConvexEnvelopeState *state = assert_cast(_state.get()); // string newName = state->mol->getName(); // state->mol->setName(state->lastName); STATUS("Undo of TesselationConvexEnvelopeAction not implemented."); return Action::failure; } ActionState::ptr TesselationConvexEnvelopeAction::performRedo(ActionState::ptr _state){ // Undo and redo have to do the same for this action return performUndo(_state); } bool TesselationConvexEnvelopeAction::canUndo() { return false; } bool TesselationConvexEnvelopeAction::shouldUndo() { return false; } /** =========== end of function ====================== */