source: src/Actions/WorldAction/RepeatBoxAction.cpp@ 22c44bf

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Last change on this file since 22c44bf was 8f4df1, checked in by Frederik Heber <heber@…>, 15 years ago

Merge branch 'AtomicPositionEncapsulation' into stable

Conflicts:

src/Actions/AtomAction/ChangeElementAction.cpp
src/Actions/WorldAction/RemoveSphereOfAtomsAction.cpp
src/Makefile.am
src/UIElements/TextUI/TextDialog.cpp
src/analysis_correlation.hpp
src/atom.cpp
src/atom_atominfo.hpp
src/bond.cpp
src/boundary.cpp
src/molecule_geometry.cpp
src/tesselation.cpp
src/tesselationhelpers.cpp
src/triangleintersectionlist.cpp
src/unittests/Makefile.am

  • fixed #includes due to moves to Helpers and LinearAlgebra
  • moved VectorInterface.* and vector_ops.* to LinearAlgebra
  • no more direct access of atom::node, remapped to set/getPosition()
  • no more direct access to atom::type, remapped to set/getType() (also in atom due to derivation and atominfo::AtomicElement is private not protected).
  • Property mode set to 100644
File size: 5.2 KB
Line 
1/*
2 * RepeatBoxAction.cpp
3 *
4 * Created on: May 12, 2010
5 * Author: heber
6 */
7
8#include "Helpers/MemDebug.hpp"
9
10#include "Actions/WorldAction/RepeatBoxAction.hpp"
11#include "Actions/ActionRegistry.hpp"
12#include "atom.hpp"
13#include "Helpers/Log.hpp"
14#include "molecule.hpp"
15#include "LinearAlgebra/Vector.hpp"
16#include "LinearAlgebra/Matrix.hpp"
17#include "Helpers/Verbose.hpp"
18#include "World.hpp"
19#include "Box.hpp"
20
21#include <iostream>
22#include <string>
23#include <vector>
24
25using namespace std;
26
27#include "UIElements/UIFactory.hpp"
28#include "UIElements/Dialog.hpp"
29#include "Actions/ValueStorage.hpp"
30#include "Descriptors/MoleculeDescriptor.hpp"
31#include "Descriptors/MoleculePtrDescriptor.hpp"
32
33const char WorldRepeatBoxAction::NAME[] = "repeat-box";
34
35WorldRepeatBoxAction::WorldRepeatBoxAction() :
36 Action(NAME)
37{}
38
39WorldRepeatBoxAction::~WorldRepeatBoxAction()
40{}
41
42void WorldRepeatBox(Vector &Repeater) {
43 ValueStorage::getInstance().setCurrentValue(WorldRepeatBoxAction::NAME, Repeater);
44 ActionRegistry::getInstance().getActionByName(WorldRepeatBoxAction::NAME)->call(Action::NonInteractive);
45};
46
47Dialog * WorldRepeatBoxAction::fillDialog(Dialog *dialog) {
48 ASSERT(dialog,"No Dialog given when filling action dialog");
49
50 dialog->queryVector(NAME, false, ValueStorage::getInstance().getDescription(NAME));
51
52 return dialog;
53}
54
55Action::state_ptr WorldRepeatBoxAction::performCall() {
56 Vector Repeater;
57 int count;
58 const element ** Elements;
59 molecule *mol = NULL;
60 int j = 0;
61 atom *Walker = NULL;
62 MoleculeListClass *molecules = World::getInstance().getMolecules();
63
64 ValueStorage::getInstance().queryCurrentValue(NAME, Repeater);
65
66 vector<molecule *> AllMolecules;
67 if (mol != NULL) {
68 DoLog(0) && (Log() << Verbose(0) << "Using molecule " << mol->name << "." << endl);
69 AllMolecules = World::getInstance().getAllMolecules(MoleculeByPtr(mol));
70 } else {
71 DoLog(0) && (Log() << Verbose(0) << "Using all molecules." << endl);
72 AllMolecules = World::getInstance().getAllMolecules();
73 }
74
75 (cout << "Repeating box " << Repeater << " times for (x,y,z) axis." << endl);
76 Matrix M = World::getInstance().getDomain().getM();
77 Matrix newM = M;
78 Vector x,y;
79 int n[NDIM];
80 Matrix repMat;
81 for (int axis = 0; axis < NDIM; axis++) {
82 Repeater[axis] = floor(Repeater[axis]);
83 if (Repeater[axis] < 1) {
84 DoeLog(1) && (eLog()<< Verbose(1) << "Repetition factor must be greater than 1!" << endl);
85 Repeater[axis] = 1;
86 }
87 repMat.at(axis,axis) = Repeater[axis];
88 }
89 newM *= repMat;
90 World::getInstance().setDomain(newM);
91
92 molecule *newmol = NULL;
93 std::vector<Vector> vectors;
94 for (n[0] = 0; n[0] < Repeater[0]; n[0]++) {
95 y[0] = n[0];
96 for (n[1] = 0; n[1] < Repeater[1]; n[1]++) {
97 y[1] = n[1];
98 for (n[2] = 0; n[2] < Repeater[2]; n[2]++) {
99 y[2] = n[2];
100 if ((n[0] == 0) && (n[1] == 0) && (n[2] == 0))
101 continue;
102 for (vector<molecule *>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
103 mol = *MolRunner;
104 DoLog(1) && (Log() << Verbose(1) << "Current mol is " << mol->name << "." << endl);
105 count = mol->getAtomCount(); // is changed becausing of adding, thus has to be stored away beforehand
106 if (count != 0) { // if there is more than none
107 Elements = new const element *[count];
108 vectors.resize(count);
109 j = 0;
110 for(molecule::iterator AtomRunner = mol->begin(); AtomRunner != mol->end(); ++AtomRunner) {
111 Elements[j] = (*AtomRunner)->getType();
112 vectors[j] = (*AtomRunner)->getPosition();
113 j++;
114 }
115 if (count != j)
116 DoeLog(1) && (eLog()<< Verbose(1) << "AtomCount " << count << " is not equal to number of atoms in molecule " << j << "!" << endl);
117 x = y;
118 x *= M;
119 newmol = World::getInstance().createMolecule();
120 molecules->insert(newmol);
121 for (int k=count;k--;) { // go through every atom of the original cell
122 Walker = World::getInstance().createAtom(); // create a new body
123 Walker->setPosition((vectors[k]) + x);
124 Walker->setType(Elements[k]); // insert original element
125 cout << "new atom is " << *Walker << endl;
126 newmol->AddAtom(Walker); // and add to the molecule (which increments ElementsInMolecule, AtomCount, ...)
127 }
128 // free memory
129 delete[](Elements);
130 } else {
131 DoLog(1) && (Log() << Verbose(1) << "\t ... is empty." << endl);
132 }
133 }
134 }
135 }
136 }
137 return Action::success;
138}
139
140Action::state_ptr WorldRepeatBoxAction::performUndo(Action::state_ptr _state) {
141// ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
142
143 return Action::failure;
144// string newName = state->mol->getName();
145// state->mol->setName(state->lastName);
146//
147// return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
148}
149
150Action::state_ptr WorldRepeatBoxAction::performRedo(Action::state_ptr _state){
151 return Action::failure;
152}
153
154bool WorldRepeatBoxAction::canUndo() {
155 return false;
156}
157
158bool WorldRepeatBoxAction::shouldUndo() {
159 return false;
160}
161
162const string WorldRepeatBoxAction::getName() {
163 return NAME;
164}
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