1 | /*
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2 | * Project: MoleCuilder
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3 | * Description: creates and alters molecular systems
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4 | * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
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5 | *
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6 | *
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7 | * This file is part of MoleCuilder.
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8 | *
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9 | * MoleCuilder is free software: you can redistribute it and/or modify
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10 | * it under the terms of the GNU General Public License as published by
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11 | * the Free Software Foundation, either version 2 of the License, or
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12 | * (at your option) any later version.
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13 | *
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14 | * MoleCuilder is distributed in the hope that it will be useful,
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15 | * but WITHOUT ANY WARRANTY; without even the implied warranty of
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16 | * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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17 | * GNU General Public License for more details.
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18 | *
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19 | * You should have received a copy of the GNU General Public License
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20 | * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
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21 | */
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22 |
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23 | /*
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24 | * MolecularVolumeAction.cpp
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25 | *
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26 | * Created on: May 12, 2010
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27 | * Author: heber
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28 | */
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29 |
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30 | // include config.h
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31 | #ifdef HAVE_CONFIG_H
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32 | #include <config.h>
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33 | #endif
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34 |
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35 | //#include "CodePatterns/MemDebug.hpp"
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36 |
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37 | #include "config.hpp"
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38 | #include "CodePatterns/Log.hpp"
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39 | #include "CodePatterns/Verbose.hpp"
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40 | #include "LinkedCell/linkedcell.hpp"
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41 | #include "LinkedCell/PointCloudAdaptor.hpp"
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42 | #include "molecule.hpp"
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43 | #include "Tesselation/boundary.hpp"
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44 | #include "Tesselation/tesselation.hpp"
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45 | #include "World.hpp"
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46 |
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47 | #include <iostream>
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48 | #include <string>
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49 |
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50 | #include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
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51 |
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52 | using namespace MoleCuilder;
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53 |
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54 | // and construct the stuff
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55 | #include "MolecularVolumeAction.def"
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56 | #include "Action_impl_pre.hpp"
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57 |
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58 | /** =========== define the function ====================== */
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59 | ActionState::ptr AnalysisMolecularVolumeAction::performCall() {
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60 | // execute action
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61 | for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
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62 | molecule *mol = iter->second;
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63 | class Tesselation *TesselStruct = NULL;
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64 | const LinkedCell_deprecated *LCList = NULL;
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65 | LOG(0, "Evaluating volume of the convex envelope.");
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66 | PointCloudAdaptor< molecule > cloud(mol, mol->name);
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67 | LCList = new LinkedCell_deprecated(cloud, 10.);
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68 | config * const configuration = World::getInstance().getConfig();
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69 | //Boundaries *BoundaryPoints = NULL;
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70 | //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]);
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71 | FindNonConvexBorder(mol, TesselStruct, LCList, 5., NULL);
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72 | //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
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73 | double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, NULL);
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74 | double clustervolume = TesselStruct->getVolumeOfConvexEnvelope(configuration->GetIsAngstroem());
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75 | LOG(0, "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");
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76 | LOG(0, "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3.");
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77 | delete(TesselStruct);
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78 | delete(LCList);
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79 | }
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80 | return Action::success;
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81 | }
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82 |
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83 | ActionState::ptr AnalysisMolecularVolumeAction::performUndo(ActionState::ptr _state) {
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84 | return Action::success;
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85 | }
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86 |
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87 | ActionState::ptr AnalysisMolecularVolumeAction::performRedo(ActionState::ptr _state){
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88 | return Action::success;
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89 | }
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90 |
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91 | bool AnalysisMolecularVolumeAction::canUndo() {
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92 | return true;
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93 | }
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94 |
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95 | bool AnalysisMolecularVolumeAction::shouldUndo() {
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96 | return true;
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97 | }
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98 | /** =========== end of function ====================== */
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