/*
* 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 ====================== */