source: src/Actions/TesselationAction/ConvexEnvelopeAction.cpp@ 3d70e3

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Last change on this file since 3d70e3 was 26b4d62, checked in by Frederik Heber <heber@…>, 11 years ago

All Actions now give correct failure status via STATUS() macro.

  • Property mode set to 100644
File size: 4.2 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
[bcf653]21 */
22
[97ebf8]23/*
24 * ConvexEnvelopeAction.cpp
25 *
26 * Created on: May 12, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[34c43a]37#include "CodePatterns/Log.hpp"
[628b52]38#include "config.hpp"
[53c7fc]39#include "LinkedCell/linkedcell.hpp"
40#include "LinkedCell/PointCloudAdaptor.hpp"
[628b52]41#include "molecule.hpp"
[53c7fc]42#include "Tesselation/boundary.hpp"
[d127c8]43#include "Tesselation/tesselation.hpp"
[628b52]44#include "World.hpp"
[97ebf8]45
46#include <iostream>
47#include <string>
48
[1fd675]49#include "Actions/TesselationAction/ConvexEnvelopeAction.hpp"
[8ae5d5]50
[ce7fdc]51using namespace MoleCuilder;
52
[1fd675]53// and construct the stuff
54#include "ConvexEnvelopeAction.def"
55#include "Action_impl_pre.hpp"
56/** =========== define the function ====================== */
[b5b01e]57ActionState::ptr TesselationConvexEnvelopeAction::performCall() {
[97ebf8]58 molecule * mol = NULL;
[8ae5d5]59 bool Success = true;
[f6bd32]60 config *configuration = World::getInstance().getConfig();
[97ebf8]61
[8ae5d5]62 for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
63 mol = iter->second;
[97ebf8]64 class Tesselation *TesselStruct = NULL;
[6bd7e0]65 const LinkedCell_deprecated *LCList = NULL;
[47d041]66 LOG(0, "Evaluating volume of the convex envelope.");
[f10b0c]67 LOG(1, "Storing tecplot convex data in " << params.filenameConvex.get() << ".");
68 LOG(1, "Storing tecplot non-convex data in " << params.filenameNonConvex.get() << ".");
[caa06ef]69 PointCloudAdaptor<molecule> cloud(mol, mol->name);
[6bd7e0]70 LCList = new LinkedCell_deprecated(cloud, 100.);
[25b9d2]71 //Boundaries *BoundaryPoints = NULL;
[bdc91e]72 //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]);
[97ebf8]73 // TODO: Beide Funktionen sollten streams anstelle des Filenamen benutzen, besser fuer unit tests
[26b4d62]74 Success &= FindNonConvexBorder(mol, TesselStruct, LCList, 50., params.filenameNonConvex.get().string().c_str());
[97ebf8]75 //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
[f10b0c]76 const double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, params.filenameConvex.get().string().c_str());
[ee0032]77 const double clustervolume = TesselStruct->getVolumeOfConvexEnvelope(configuration->GetIsAngstroem());
[47d041]78 LOG(0, "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");
79 LOG(0, "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");
[97ebf8]80 delete(TesselStruct);
81 delete(LCList);
82 }
[8ae5d5]83 if (Success)
84 return Action::success;
[26b4d62]85 else {
86 STATUS("Failed to find the non convex border.");
[8ae5d5]87 return Action::failure;
[26b4d62]88 }
[97ebf8]89}
90
[b5b01e]91ActionState::ptr TesselationConvexEnvelopeAction::performUndo(ActionState::ptr _state) {
[97ebf8]92// TesselationConvexEnvelopeState *state = assert_cast<TesselationConvexEnvelopeState*>(_state.get());
93
94// string newName = state->mol->getName();
95// state->mol->setName(state->lastName);
96
[26b4d62]97 STATUS("Undo of TesselationConvexEnvelopeAction not implemented.");
[97ebf8]98 return Action::failure;
99}
100
[b5b01e]101ActionState::ptr TesselationConvexEnvelopeAction::performRedo(ActionState::ptr _state){
[97ebf8]102 // Undo and redo have to do the same for this action
103 return performUndo(_state);
104}
105
106bool TesselationConvexEnvelopeAction::canUndo() {
107 return false;
108}
109
110bool TesselationConvexEnvelopeAction::shouldUndo() {
111 return false;
112}
[1fd675]113/** =========== end of function ====================== */
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