1 | /*
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2 | * MolecularVolumeAction.cpp
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3 | *
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4 | * Created on: May 12, 2010
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5 | * Author: heber
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6 | */
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7 |
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8 | #include "Helpers/MemDebug.hpp"
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9 |
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10 | #include "Actions/AnalysisAction/MolecularVolumeAction.hpp"
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11 | #include "boundary.hpp"
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12 | #include "config.hpp"
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13 | #include "molecule.hpp"
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14 | #include "linkedcell.hpp"
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15 | #include "log.hpp"
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16 | #include "verbose.hpp"
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17 | #include "World.hpp"
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18 |
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19 | #include <iostream>
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20 | #include <string>
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21 |
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22 | using namespace std;
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23 |
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24 | #include "UIElements/UIFactory.hpp"
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25 | #include "UIElements/Dialog.hpp"
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26 | #include "Actions/MapOfActions.hpp"
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27 |
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28 | const char AnalysisMolecularVolumeAction::NAME[] = "molecular-volume";
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29 |
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30 | AnalysisMolecularVolumeAction::AnalysisMolecularVolumeAction() :
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31 | Action(NAME)
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32 | {}
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33 |
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34 | AnalysisMolecularVolumeAction::~AnalysisMolecularVolumeAction()
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35 | {}
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36 |
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37 | Action::state_ptr AnalysisMolecularVolumeAction::performCall() {
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38 | Dialog *dialog = UIFactory::getInstance().makeDialog();
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39 | molecule *mol = NULL;
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40 |
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41 | dialog->queryMolecule(NAME, &mol, MapOfActions::getInstance().getDescription(NAME));
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42 |
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43 | if(dialog->display()) {
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44 | class Tesselation *TesselStruct = NULL;
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45 | const LinkedCell *LCList = NULL;
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46 | DoLog(0) && (Log() << Verbose(0) << "Evaluating volume of the convex envelope.");
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47 | LCList = new LinkedCell(mol, 10.);
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48 | config * const configuration = World::getInstance().getConfig();
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49 | //FindConvexBorder(mol, LCList, argv[argptr]);
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50 | FindNonConvexBorder(mol, TesselStruct, LCList, 5., NULL);
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51 | //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]);
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52 | double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, NULL);
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53 | double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration);
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54 | DoLog(0) && (Log() << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
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55 | DoLog(0) && (Log() << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl);
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56 | delete(TesselStruct);
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57 | delete(LCList);
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58 | delete dialog;
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59 | return Action::success;
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60 | } else {
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61 | delete dialog;
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62 | return Action::failure;
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63 | }
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64 | }
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65 |
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66 | Action::state_ptr AnalysisMolecularVolumeAction::performUndo(Action::state_ptr _state) {
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67 | // ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
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68 |
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69 | return Action::failure;
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70 | // string newName = state->mol->getName();
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71 | // state->mol->setName(state->lastName);
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72 | //
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73 | // return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
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74 | }
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75 |
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76 | Action::state_ptr AnalysisMolecularVolumeAction::performRedo(Action::state_ptr _state){
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77 | return Action::failure;
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78 | }
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79 |
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80 | bool AnalysisMolecularVolumeAction::canUndo() {
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81 | return false;
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82 | }
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83 |
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84 | bool AnalysisMolecularVolumeAction::shouldUndo() {
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85 | return false;
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86 | }
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87 |
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88 | const string AnalysisMolecularVolumeAction::getName() {
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89 | return NAME;
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90 | }
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