/*
* Project: MoleCuilder
* Description: creates and alters molecular systems
* Copyright (C) 2010-2012 University of Bonn. All rights reserved.
*
*
* This file is part of MoleCuilder.
*
* MoleCuilder is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 2 of the License, or
* (at your option) any later version.
*
* MoleCuilder is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with MoleCuilder. If not, see .
*/
/*
* FillRegularGridAction.cpp
*
* Created on: Jan 12, 2012
* Author: heber
*/
// include config.h
#ifdef HAVE_CONFIG_H
#include
#endif
#include "CodePatterns/MemDebug.hpp"
#include "Actions/UndoRedoHelpers.hpp"
#include "Atom/atom.hpp"
#include "Atom/AtomicInfo.hpp"
#include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp"
#include "Bond/BondInfo.hpp"
#include "CodePatterns/Log.hpp"
#include "Descriptors/MoleculeOrderDescriptor.hpp"
#include "Filling/Cluster.hpp"
#include "Filling/Filler.hpp"
#include "Filling/Inserter/Inserter.hpp"
#include "Filling/Inserter/RandomInserter.hpp"
#include "Filling/Mesh/CubeMesh.hpp"
#include "Filling/Predicates/IsInsideSurface_FillPredicate.hpp"
#include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
#include "Filling/Predicates/Ops_FillPredicate.hpp"
#include "LinkedCell/linkedcell.hpp"
#include "LinkedCell/PointCloudAdaptor.hpp"
#include "molecule.hpp"
#include "MoleculeListClass.hpp"
#include "Parser/FormatParserInterface.hpp"
#include "Parser/FormatParserStorage.hpp"
#include "Shapes/BaseShapes.hpp"
#include "Tesselation/tesselation.hpp"
#include "Tesselation/BoundaryLineSet.hpp"
#include "Tesselation/BoundaryTriangleSet.hpp"
#include "Tesselation/CandidateForTesselation.hpp"
#include "World.hpp"
#include
#include
#include
#include
#include "Actions/FillAction/FillRegularGridAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "FillRegularGridAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr FillRegularGridAction::performCall() {
typedef std::vector AtomVector;
// get the filler molecule
std::vector movedatoms;
const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules();
if (molecules.size() != 1) {
ELOG(1, "No exactly one molecule selected, aborting,");
return Action::failure;
}
molecule *filler = *(molecules.begin());
for(molecule::const_iterator iter = filler->begin(); iter != filler->end(); ++iter)
movedatoms.push_back( AtomicInfo(*(*iter)) );
LOG(1, "INFO: Chosen molecule has " << filler->size() << " atoms.");
// check for selected molecules and create surfaces from them
std::vector atoms(World::getInstance().getSelectedAtoms());
FillPredicate * surface_predicate = NULL;
LinkedCell_deprecated * LC = NULL;
Tesselation * TesselStruct = NULL;
if (params.SphereRadius.get() != 0.) {
if ( atoms.size() == 0) {
ELOG(1, "You have given a sphere radius " << params.SphereRadius.get()
<< " != 0, but have not select any molecules.");
return Action::failure;
}
// create adaptor for the selected atoms
PointCloudAdaptor< std::vector > cloud(&atoms, std::string("Selected atoms"));
// create tesselation
LC = new LinkedCell_deprecated(cloud, 2.*params.SphereRadius.get());
TesselStruct = new Tesselation;
(*TesselStruct)(cloud, params.SphereRadius.get());
// and create predicate
surface_predicate = new FillPredicate( IsInsideSurface_FillPredicate( *TesselStruct, *LC ) );
}
// create predicate, mesh, and filler
FillRegularGridState *UndoState = NULL;
bool successflag = false;
{
FillPredicate *voidnode_predicate = new FillPredicate(
IsVoidNode_FillPredicate(
Sphere(zeroVec, params.mindistance.get())
)
);
FillPredicate Andpredicate = (*voidnode_predicate);
if (surface_predicate != NULL)
Andpredicate = (Andpredicate) && !(*surface_predicate);
Mesh *mesh = new CubeMesh(params.counts.get(), params.offset.get(), World::getInstance().getDomain().getM());
Inserter *inserter = new Inserter(
Inserter::impl_ptr(
new RandomInserter(
params.RandAtomDisplacement.get(),
params.RandMoleculeDisplacement.get(),
params.DoRotate.get())
)
);
// fill
{
Filler *fillerFunction = new Filler(*mesh, Andpredicate, *inserter);
// TODO: When molecule::getBoundingSphere() does not use a sphere anymore,
// we need to check whether we rotate the molecule randomly. For this to
// work we need a sphere!
const Shape s = filler->getBoundingSphere(params.RandAtomDisplacement.get());
ClusterInterface::Cluster_impl cluster( new Cluster(filler->getAtomIds(), s) );
CopyAtoms_withBonds copyMethod;
Filler::ClusterVector_t ClonedClusters;
successflag = (*fillerFunction)(copyMethod, cluster, ClonedClusters);
delete fillerFunction;
// append each cluster's atoms to clonedatoms (however not selected ones)
std::vector clonedatoms;
std::vector clonedatominfos;
for (Filler::ClusterVector_t::const_iterator iter = ClonedClusters.begin();
iter != ClonedClusters.end(); ++iter) {
const AtomIdSet &atoms = (*iter)->getAtomIds();
clonedatoms.reserve(clonedatoms.size()+atoms.size());
for (AtomIdSet::const_iterator atomiter = atoms.begin(); atomiter != atoms.end(); ++atomiter)
if (!filler->containsAtom(*atomiter)) {
clonedatoms.push_back( *atomiter );
clonedatominfos.push_back( AtomicInfo(*(*atomiter)) );
}
}
std::vector< BondInfo > clonedbonds;
StoreBondInformationFromAtoms(clonedatoms, clonedbonds);
LOG(2, "DEBUG: There are " << clonedatominfos.size() << " newly created atoms.");
if (!successflag) {
ELOG(1, "Insertion failed, removing inserted clusters, translating original one back");
RemoveAtomsFromAtomicInfo(clonedatominfos);
clonedatoms.clear();
SetAtomsFromAtomicInfo(movedatoms);
} else {
std::vector MovedToVector(filler->size(), zeroVec);
std::transform(filler->begin(), filler->end(), MovedToVector.begin(),
boost::bind(&AtomInfo::getPosition, _1) );
UndoState = new FillRegularGridState(clonedatominfos,clonedbonds,movedatoms,MovedToVector,params);
}
}
// remove
delete mesh;
delete inserter;
delete voidnode_predicate;
delete surface_predicate;
delete LC;
delete TesselStruct;
}
if (successflag)
return ActionState::ptr(UndoState);
else
return Action::failure;
}
ActionState::ptr FillRegularGridAction::performUndo(ActionState::ptr _state) {
FillRegularGridState *state = assert_cast(_state.get());
// remove all created atoms
RemoveAtomsFromAtomicInfo(state->clonedatoms);
// add the original cluster
SetAtomsFromAtomicInfo(state->movedatoms);
return ActionState::ptr(_state);
}
ActionState::ptr FillRegularGridAction::performRedo(ActionState::ptr _state){
FillRegularGridState *state = assert_cast(_state.get());
// place filler cluster again at new spot
ResetAtomPosition(state->movedatoms, state->MovedToVector);
// re-create all clusters
bool statusflag = AddAtomsFromAtomicInfo(state->clonedatoms);
// re-create the bonds
if (statusflag)
AddBondsFromBondInfo(state->clonedbonds);
if (statusflag)
return ActionState::ptr(_state);
else
return Action::failure;
}
bool FillRegularGridAction::canUndo() {
return true;
}
bool FillRegularGridAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */