/* * MolecularVolumeAction.cpp * * Created on: May 12, 2010 * Author: heber */ #include "Helpers/MemDebug.hpp" #include "Actions/AnalysisAction/MolecularVolumeAction.hpp" #include "Actions/ActionRegistry.hpp" #include "boundary.hpp" #include "config.hpp" #include "molecule.hpp" #include "linkedcell.hpp" #include "log.hpp" #include "verbose.hpp" #include "World.hpp" #include #include using namespace std; #include "UIElements/UIFactory.hpp" #include "UIElements/Dialog.hpp" #include "UIElements/ValueStorage.hpp" const char AnalysisMolecularVolumeAction::NAME[] = "molecular-volume"; AnalysisMolecularVolumeAction::AnalysisMolecularVolumeAction() : Action(NAME) {} AnalysisMolecularVolumeAction::~AnalysisMolecularVolumeAction() {} void AnalysisMolecularVolume() { ActionRegistry::getInstance().getActionByName(AnalysisMolecularVolumeAction::NAME)->call(Action::NonInteractive); }; Dialog * AnalysisMolecularVolumeAction::fillDialog(Dialog *dialog) { ASSERT(dialog,"No Dialog given when filling action dialog"); dialog->queryEmpty(NAME, ValueStorage::getInstance().getDescription(NAME)); return dialog; } Action::state_ptr AnalysisMolecularVolumeAction::performCall() { int molID = -1; // obtain information ValueStorage::getInstance().queryCurrentValue(NAME, molID); // execute action for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) { molecule *mol = iter->second; class Tesselation *TesselStruct = NULL; const LinkedCell *LCList = NULL; DoLog(0) && (Log() << Verbose(0) << "Evaluating volume of the convex envelope."); LCList = new LinkedCell(mol, 10.); config * const configuration = World::getInstance().getConfig(); Boundaries *BoundaryPoints = NULL; //FindConvexBorder(mol, BoundaryPoints, TesselStruct, LCList, argv[argptr]); FindNonConvexBorder(mol, TesselStruct, LCList, 5., NULL); //RemoveAllBoundaryPoints(TesselStruct, mol, argv[argptr]); double volumedifference = ConvexizeNonconvexEnvelope(TesselStruct, mol, NULL); double clustervolume = VolumeOfConvexEnvelope(TesselStruct, configuration); DoLog(0) && (Log() << Verbose(0) << "The tesselated volume area is " << clustervolume << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl); DoLog(0) && (Log() << Verbose(0) << "The non-convex tesselated volume area is " << clustervolume-volumedifference << " " << (configuration->GetIsAngstroem() ? "angstrom" : "atomiclength") << "^3." << endl); delete(TesselStruct); delete(LCList); } return Action::success; } Action::state_ptr AnalysisMolecularVolumeAction::performUndo(Action::state_ptr _state) { return Action::success; } Action::state_ptr AnalysisMolecularVolumeAction::performRedo(Action::state_ptr _state){ return Action::success; } bool AnalysisMolecularVolumeAction::canUndo() { return true; } bool AnalysisMolecularVolumeAction::shouldUndo() { return true; } const string AnalysisMolecularVolumeAction::getName() { return NAME; }