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 University of Bonn. All rights reserved.
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5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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6 | */
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7 |
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8 | /*
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9 | * PrincipalAxisSystemAction.cpp
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10 | *
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11 | * Created on: May 12, 2010
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12 | * Author: heber
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13 | */
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14 |
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15 | // include config.h
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16 | #ifdef HAVE_CONFIG_H
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17 | #include <config.h>
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18 | #endif
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19 |
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20 | #include "Helpers/MemDebug.hpp"
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21 |
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22 | #include "Helpers/Log.hpp"
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23 | #include "Helpers/Verbose.hpp"
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24 | #include "LinearAlgebra/Matrix.hpp"
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25 | #include "LinearAlgebra/Vector.hpp"
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26 | #include "element.hpp"
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27 | #include "molecule.hpp"
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28 |
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29 | #include <iostream>
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30 | #include <string>
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31 |
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32 | using namespace std;
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33 |
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34 | #include "Actions/AnalysisAction/PrincipalAxisSystemAction.hpp"
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35 |
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36 | // and construct the stuff
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37 | #include "PrincipalAxisSystemAction.def"
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38 | #include "Action_impl_pre.hpp"
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39 |
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40 | /** =========== define the function ====================== */
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41 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performCall() {
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42 | Matrix InertiaTensor;
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43 |
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44 | DoLog(0) && (Log() << Verbose(0) << "Evaluating prinicipal axis." << endl);
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45 | for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
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46 | molecule *mol = iter->second;
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47 | Vector *CenterOfGravity = mol->DetermineCenterOfGravity();
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48 |
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49 | // reset inertia tensor
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50 | InertiaTensor.zero();
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51 |
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52 | // sum up inertia tensor
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53 | for (molecule::const_iterator iter = mol->begin(); iter != mol->end(); ++iter) {
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54 | Vector x = (*iter)->getPosition();
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55 | x -= *CenterOfGravity;
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56 | const double mass = (*iter)->getType()->getMass();
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57 | InertiaTensor.at(0,0) += mass*(x[1]*x[1] + x[2]*x[2]);
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58 | InertiaTensor.at(0,1) += mass*(-x[0]*x[1]);
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59 | InertiaTensor.at(0,2) += mass*(-x[0]*x[2]);
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60 | InertiaTensor.at(1,0) += mass*(-x[1]*x[0]);
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61 | InertiaTensor.at(1,1) += mass*(x[0]*x[0] + x[2]*x[2]);
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62 | InertiaTensor.at(1,2) += mass*(-x[1]*x[2]);
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63 | InertiaTensor.at(2,0) += mass*(-x[2]*x[0]);
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64 | InertiaTensor.at(2,1) += mass*(-x[2]*x[1]);
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65 | InertiaTensor.at(2,2) += mass*(x[0]*x[0] + x[1]*x[1]);
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66 | }
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67 | // print InertiaTensor for debugging
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68 | DoLog(0) && (Log() << Verbose(0) << "The inertia tensor is:" << InertiaTensor << endl);
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69 | }
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70 | return Action::success;
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71 | }
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72 |
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73 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performUndo(Action::state_ptr _state) {
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74 | return Action::success;
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75 | }
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76 |
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77 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performRedo(Action::state_ptr _state){
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78 | return Action::success;
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79 | }
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80 |
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81 | bool AnalysisPrincipalAxisSystemAction::canUndo() {
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82 | return true;
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83 | }
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84 |
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85 | bool AnalysisPrincipalAxisSystemAction::shouldUndo() {
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86 | return true;
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87 | }
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88 | /** =========== end of function ====================== */
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