/*
* 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 .
*/
/*
* FillSurfaceAction.cpp
*
* Created on: Mar 29, 2012
* Author: heber, bollerhe
*/
// 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 "CodePatterns/Log.hpp"
#include "Filling/Cluster.hpp"
#include "Filling/Filler.hpp"
#include "Filling/Inserter/Inserter.hpp"
#include "Filling/Inserter/SurfaceInserter.hpp"
#include "Filling/Mesh/MeshAdaptor.hpp"
#include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
#include "Filling/Preparators/ShapeSurfaceFillerPreparator.hpp"
#include "molecule.hpp"
#include "Shapes/BaseShapes.hpp"
#include "Shapes/ShapeRegistry.hpp"
#include "Shapes/ShapeType.hpp"
#include "World.hpp"
#include
#include
#include
#include
#include
#include
#include "Actions/FillAction/FillSurfaceAction.hpp"
using namespace MoleCuilder;
// and construct the stuff
#include "FillSurfaceAction.def"
#include "Action_impl_pre.hpp"
/** =========== define the function ====================== */
ActionState::ptr FillSurfaceAction::performCall() {
// get the filler molecule
const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules();
std::vector movedatoms;
if (molecules.size() != 1) {
STATUS("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.");
// center filler's tip at origin
filler->CenterEdge();
// determine center with respect to alignment axis
Vector sum = zeroVec;
for (molecule::iterator it2=filler->begin();it2 !=filler->end();++it2) {
const Vector helper = (**it2).getPosition().partition(params.AlignedAxis.get()).second;
sum += helper;
}
sum *= 1./filler->size();
// translate molecule's closest atom to origin (such that is resides on the filler spot)
LOG(1, "DEBUG: molecule is off Alignment axis by " << sum << ", shifting ...");
{
Vector translater = -1.*sum;
filler->Translate(translater);
}
// prepare the filler preparator
if (ShapeRegistry::getInstance().countSelectedShapes() != (size_t)1) {
STATUS("Not exactly one shape selected.");
return Action::failure;
}
const std::vector shapes = ShapeRegistry::getInstance().getSelectedShapes();
const Shape &shape = **shapes.begin();
// hard check whether shape is of allowed type, not all are implemented
// but these only fail with an assertion, hence not with disable-debug
switch (shape.getType()) {
case NowhereType:
case EverywhereType:
STATUS("The shape type "+toString(shape.getType())+" is currently not supported.");
return Action::failure;
break;
default:
break;
}
ShapeSurfaceFillerPreparator filler_preparator(filler);
if (params.SphereRadius.get() != 0.) {
if (World::getInstance().beginAtomSelection() == World::getInstance().endAtomSelection()) {
STATUS("You have given a sphere radius "+toString(params.SphereRadius.get())
+" != 0, but have not select any atoms.");
return Action::failure;
}
std::vector atoms(World::getInstance().getSelectedAtoms());
filler_preparator.addSurfacePredicate(
params.SphereRadius.get(),
atoms);
}
filler_preparator.addVoidPredicate(params.mindistance.get());
filler_preparator.addSurfaceRandomInserter(
shape,
params.AlignedAxis.get(),
params.RandAtomDisplacement.get(),
params.RandMoleculeDisplacement.get());
filler_preparator.addShapeMesh(
shape,
params.N.get());
if (!filler_preparator()) {
STATUS("Filler was not fully constructed.");
return Action::failure;
}
// use filler
bool successflag = false;
FillSurfaceState *UndoState = NULL;
{
// fill
{
Filler *fillerFunction = filler_preparator.obtainFiller();
ClusterInterface::Cluster_impl cluster( new Cluster( filler->getAtomIds(), filler->getBoundingSphere() ) );
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 with "
<< clonedbonds.size()/2 << " bonds.");
if (!successflag) {
STATUS("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 FillSurfaceState(clonedatominfos,clonedbonds,movedatoms,MovedToVector,params);
}
}
}
if (successflag)
return ActionState::ptr(UndoState);
else
return Action::failure;
}
ActionState::ptr FillSurfaceAction::performUndo(ActionState::ptr _state) {
FillSurfaceState *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 FillSurfaceAction::performRedo(ActionState::ptr _state){
FillSurfaceState *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
statusflag = statusflag && AddBondsFromBondInfo(state->clonedbonds);
if (statusflag)
return ActionState::ptr(_state);
else {
STATUS("Failed to re-added filled in atoms.");
return Action::failure;
}
}
bool FillSurfaceAction::canUndo() {
return true;
}
bool FillSurfaceAction::shouldUndo() {
return true;
}
/** =========== end of function ====================== */