| 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 "CodePatterns/MemDebug.hpp"
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| 21 |
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| 22 | #include "CodePatterns/Log.hpp"
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| 23 | #include "CodePatterns/Verbose.hpp"
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| 24 | #include "LinearAlgebra/RealSpaceMatrix.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 | DoLog(0) && (Log() << Verbose(0) << "Evaluating prinicipal axis." << endl);
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| 43 | for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
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| 44 | molecule *mol = iter->second;
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| 45 |
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| 46 | // get inertia tensor
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| 47 | RealSpaceMatrix InertiaTensor = mol->getInertiaTensor();
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| 48 |
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| 49 | // diagonalize matrix
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| 50 | Vector EigenValues = InertiaTensor.transformToEigenbasis();
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| 51 |
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| 52 | // print principal axis system
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| 53 | DoLog(0) && (Log() << Verbose(0) << "The Principal Axis System of molecule "
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| 54 | << mol->getName() << " is:"
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| 55 | << InertiaTensor << endl
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| 56 | << " with eigenvalues "
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| 57 | << EigenValues << endl);
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| 58 | }
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| 59 | return Action::success;
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| 60 | }
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| 61 |
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| 62 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performUndo(Action::state_ptr _state) {
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| 63 | return Action::success;
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| 64 | }
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| 65 |
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| 66 | Action::state_ptr AnalysisPrincipalAxisSystemAction::performRedo(Action::state_ptr _state){
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| 67 | return Action::success;
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| 68 | }
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| 69 |
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| 70 | bool AnalysisPrincipalAxisSystemAction::canUndo() {
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| 71 | return true;
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| 72 | }
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| 73 |
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| 74 | bool AnalysisPrincipalAxisSystemAction::shouldUndo() {
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| 75 | return true;
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| 76 | }
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| 77 | /** =========== end of function ====================== */
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