/* * FragmentationAction.cpp * * Created on: May 9, 2010 * Author: heber */ #include "Helpers/MemDebug.hpp" #include "Actions/FragmentationAction/FragmentationAction.hpp" #include "Actions/ActionRegistry.hpp" #include "atom.hpp" #include "bondgraph.hpp" #include "config.hpp" #include "Helpers/Log.hpp" #include "molecule.hpp" #include "Descriptors/MoleculeDescriptor.hpp" #include "stackclass.hpp" #include "World.hpp" #include #include using namespace std; #include "UIElements/UIFactory.hpp" #include "UIElements/Dialog.hpp" #include "Actions/ValueStorage.hpp" const char FragmentationFragmentationAction::NAME[] = "fragment-mol"; FragmentationFragmentationAction::FragmentationFragmentationAction() : Action(NAME) {} FragmentationFragmentationAction::~FragmentationFragmentationAction() {} void FragmentationFragmentation(std::string &path, double distance, int order) { ValueStorage::getInstance().setCurrentValue(FragmentationFragmentationAction::NAME, path); ValueStorage::getInstance().setCurrentValue("distance", distance); ValueStorage::getInstance().setCurrentValue("order", order); ActionRegistry::getInstance().getActionByName(FragmentationFragmentationAction::NAME)->call(Action::NonInteractive); }; Dialog* FragmentationFragmentationAction::fillDialog(Dialog *dialog) { ASSERT(dialog,"No Dialog given when filling action dialog"); dialog->queryString(NAME, ValueStorage::getInstance().getDescription(NAME)); dialog->queryDouble("distance", ValueStorage::getInstance().getDescription("distance")); dialog->queryInt("order", ValueStorage::getInstance().getDescription("order")); return dialog; } Action::state_ptr FragmentationFragmentationAction::performCall() { clock_t start,end; molecule *mol = NULL; double distance = -1.; int order = 0; std::string path; config *configuration = World::getInstance().getConfig(); int ExitFlag = 0; ValueStorage::getInstance().queryCurrentValue(NAME, path); ValueStorage::getInstance().queryCurrentValue("distance", distance); ValueStorage::getInstance().queryCurrentValue("order", order); for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) { mol = iter->second; ASSERT(mol != NULL, "No molecule has been picked for fragmentation."); DoLog(0) && (Log() << Verbose(0) << "Fragmenting molecule with bond distance " << distance << " angstroem, order of " << order << "." << endl); DoLog(0) && (Log() << Verbose(0) << "Creating connection matrix..." << endl); start = clock(); mol->CreateAdjacencyList(distance, configuration->GetIsAngstroem(), &BondGraph::CovalentMinMaxDistance, NULL); DoLog(0) && (Log() << Verbose(0) << "Fragmenting molecule with current connection matrix ..." << endl); if (mol->hasBondStructure()) { ExitFlag = mol->FragmentMolecule(order, path); } World::getInstance().setExitFlag(ExitFlag); end = clock(); DoLog(0) && (Log() << Verbose(0) << "Clocks for this operation: " << (end-start) << ", time: " << ((double)(end-start)/CLOCKS_PER_SEC) << "s." << endl); } return Action::success; } Action::state_ptr FragmentationFragmentationAction::performUndo(Action::state_ptr _state) { return Action::success; } Action::state_ptr FragmentationFragmentationAction::performRedo(Action::state_ptr _state){ return Action::success; } bool FragmentationFragmentationAction::canUndo() { return true; } bool FragmentationFragmentationAction::shouldUndo() { return true; } const string FragmentationFragmentationAction::getName() { return NAME; }