source: src/Actions/FillAction/FillSurfaceAction.cpp@ 2d701e

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Last change on this file since 2d701e was 26b4d62, checked in by Frederik Heber <heber@…>, 11 years ago

All Actions now give correct failure status via STATUS() macro.

  • Property mode set to 100644
File size: 7.1 KB
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1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
5 *
6 *
7 * This file is part of MoleCuilder.
8 *
9 * MoleCuilder is free software: you can redistribute it and/or modify
10 * it under the terms of the GNU General Public License as published by
11 * the Free Software Foundation, either version 2 of the License, or
12 * (at your option) any later version.
13 *
14 * MoleCuilder is distributed in the hope that it will be useful,
15 * but WITHOUT ANY WARRANTY; without even the implied warranty of
16 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
17 * GNU General Public License for more details.
18 *
19 * You should have received a copy of the GNU General Public License
20 * along with MoleCuilder. If not, see <http://www.gnu.org/licenses/>.
21 */
22
23/*
24 * FillSurfaceAction.cpp
25 *
26 * Created on: Mar 29, 2012
27 * Author: heber, bollerhe
28 */
29
30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
35#include "CodePatterns/MemDebug.hpp"
36
37#include "Actions/UndoRedoHelpers.hpp"
38#include "Atom/atom.hpp"
39#include "Atom/AtomicInfo.hpp"
40#include "Atom/CopyAtoms/CopyAtoms_withBonds.hpp"
41#include "CodePatterns/Log.hpp"
42#include "Filling/Cluster.hpp"
43#include "Filling/Filler.hpp"
44#include "Filling/Inserter/Inserter.hpp"
45#include "Filling/Inserter/SurfaceInserter.hpp"
46#include "Filling/Mesh/MeshAdaptor.hpp"
47#include "Filling/Predicates/IsVoidNode_FillPredicate.hpp"
48#include "molecule.hpp"
49#include "Shapes/BaseShapes.hpp"
50#include "Shapes/ShapeRegistry.hpp"
51#include "World.hpp"
52
53
54#include <algorithm>
55#include <boost/foreach.hpp>
56#include <boost/function.hpp>
57#include <iostream>
58#include <string>
59#include <vector>
60
61#include "Actions/FillAction/FillSurfaceAction.hpp"
62
63using namespace MoleCuilder;
64
65// and construct the stuff
66#include "FillSurfaceAction.def"
67#include "Action_impl_pre.hpp"
68/** =========== define the function ====================== */
69ActionState::ptr FillSurfaceAction::performCall() {
70 // get the filler molecule
71 const std::vector< molecule *> molecules = World::getInstance().getSelectedMolecules();
72 std::vector<AtomicInfo> movedatoms;
73 if (molecules.size() != 1) {
74 STATUS("No exactly one molecule selected, aborting,");
75 return Action::failure;
76 }
77 molecule *filler = *(molecules.begin());
78 for(molecule::const_iterator iter = filler->begin(); iter != filler->end(); ++iter)
79 movedatoms.push_back( AtomicInfo(*(*iter)) );
80 LOG(1, "INFO: Chosen molecule has " << filler->size() << " atoms.");
81
82 // center filler's tip at origin
83 Vector max;
84 filler->CenterEdge(&max);
85
86 // determine center with respect to alignment axis
87 Vector sum = zeroVec;
88 for (molecule::iterator it2=filler->begin();it2 !=filler->end();++it2) {
89 const Vector helper = (**it2).getPosition().partition(params.AlignedAxis.get()).second;
90 sum += helper;
91 }
92 sum *= 1./filler->size();
93
94 // translate molecule's closest atom to origin (such that is resides on the filler spot)
95 LOG(1, "DEBUG: molecule is off Alignment axis by " << sum << ", shifting ...");
96 {
97 Vector translater = -1.*sum;
98 filler->Translate(&translater);
99 }
100
101 // create predicate, mesh, and filler
102 FillSurfaceState *UndoState = NULL;
103 bool successflag = false;
104 {
105 FillPredicate *voidnode_predicate = new FillPredicate(
106 IsVoidNode_FillPredicate(
107 Sphere(zeroVec, params.mindistance.get())
108 )
109 );
110
111
112 std::vector<Shape*> selectedShapes = ShapeRegistry::getInstance().getSelectedShapes();
113 if (selectedShapes.size() != 1){
114 STATUS("There has to be exactly 1 selected shape.");
115 return Action::failure;
116 }
117
118 boost::function<const NodeSet ()> func =
119 boost::bind(&Shape::getHomogeneousPointsOnSurface, boost::ref(*selectedShapes[0]), params.N.get());
120 Mesh *mesh = new MeshAdaptor(func);
121 Inserter *inserter = new Inserter(
122 Inserter::impl_ptr(new SurfaceInserter(*selectedShapes[0], params.AlignedAxis.get())));
123
124 // fill
125 {
126 Filler *fillerFunction = new Filler(*mesh, *voidnode_predicate, *inserter);
127 ClusterInterface::Cluster_impl cluster( new Cluster( filler->getAtomIds(), filler->getBoundingSphere() ) );
128 CopyAtoms_withBonds copyMethod;
129 Filler::ClusterVector_t ClonedClusters;
130 successflag = (*fillerFunction)(copyMethod, cluster, ClonedClusters);
131 delete fillerFunction;
132
133 // append each cluster's atoms to clonedatoms (however not selected ones)
134 std::vector<const atom *> clonedatoms;
135 std::vector<AtomicInfo> clonedatominfos;
136 for (Filler::ClusterVector_t::const_iterator iter = ClonedClusters.begin();
137 iter != ClonedClusters.end(); ++iter) {
138 const AtomIdSet &atoms = (*iter)->getAtomIds();
139 clonedatoms.reserve(clonedatoms.size()+atoms.size());
140 for (AtomIdSet::const_iterator atomiter = atoms.begin(); atomiter != atoms.end(); ++atomiter)
141 if (!filler->containsAtom(*atomiter)) {
142 clonedatoms.push_back( *atomiter );
143 clonedatominfos.push_back( AtomicInfo(*(*atomiter)) );
144 }
145 }
146 std::vector< BondInfo > clonedbonds;
147 StoreBondInformationFromAtoms(clonedatoms, clonedbonds);
148 LOG(2, "DEBUG: There are " << clonedatominfos.size() << " newly created atoms with "
149 << clonedbonds.size()/2 << " bonds.");
150
151 if (!successflag) {
152 STATUS("Insertion failed, removing inserted clusters, translating original one back");
153 RemoveAtomsFromAtomicInfo(clonedatominfos);
154 clonedatoms.clear();
155 SetAtomsFromAtomicInfo(movedatoms);
156 } else {
157 std::vector<Vector> MovedToVector(filler->size(), zeroVec);
158 std::transform(filler->begin(), filler->end(), MovedToVector.begin(),
159 boost::bind(&AtomInfo::getPosition, _1) );
160 UndoState = new FillSurfaceState(clonedatominfos,clonedbonds,movedatoms,MovedToVector,params);
161 }
162 }
163
164 // remove
165 delete mesh;
166 delete inserter;
167 delete voidnode_predicate;
168 }
169
170 if (successflag)
171 return ActionState::ptr(UndoState);
172 else
173 return Action::failure;
174}
175
176ActionState::ptr FillSurfaceAction::performUndo(ActionState::ptr _state) {
177 FillSurfaceState *state = assert_cast<FillSurfaceState*>(_state.get());
178
179 // remove all created atoms
180 RemoveAtomsFromAtomicInfo(state->clonedatoms);
181 // add the original cluster
182 SetAtomsFromAtomicInfo(state->movedatoms);
183
184 return ActionState::ptr(_state);
185}
186
187ActionState::ptr FillSurfaceAction::performRedo(ActionState::ptr _state){
188 FillSurfaceState *state = assert_cast<FillSurfaceState*>(_state.get());
189
190 // place filler cluster again at new spot
191 ResetAtomPosition(state->movedatoms, state->MovedToVector);
192
193 // re-create all clusters
194 bool statusflag = AddAtomsFromAtomicInfo(state->clonedatoms);
195
196 // re-create the bonds
197 statusflag = statusflag && AddBondsFromBondInfo(state->clonedbonds);
198 if (statusflag)
199 return ActionState::ptr(_state);
200 else {
201 STATUS("Failed to re-added filled in atoms.");
202 return Action::failure;
203 }
204}
205
206bool FillSurfaceAction::canUndo() {
207 return true;
208}
209
210bool FillSurfaceAction::shouldUndo() {
211 return true;
212}
213/** =========== end of function ====================== */
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