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 | * VerletIntegrationAction.cpp
|
---|
25 | *
|
---|
26 | * Created on: May 10, 2010
|
---|
27 | * Author: heber
|
---|
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 "Atom/atom.hpp"
|
---|
38 | #include "Atom/AtomSet.hpp"
|
---|
39 | #include "CodePatterns/Log.hpp"
|
---|
40 | #include "CodePatterns/Verbose.hpp"
|
---|
41 | #include "Dynamics/VerletForceIntegration.hpp"
|
---|
42 | #include "molecule.hpp"
|
---|
43 | #include "World.hpp"
|
---|
44 | #include "WorldTime.hpp"
|
---|
45 |
|
---|
46 | #include <vector>
|
---|
47 | #include <iostream>
|
---|
48 | #include <fstream>
|
---|
49 | #include <string>
|
---|
50 |
|
---|
51 | #include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
|
---|
52 |
|
---|
53 | using namespace MoleCuilder;
|
---|
54 |
|
---|
55 | // and construct the stuff
|
---|
56 | #include "VerletIntegrationAction.def"
|
---|
57 | #include "Action_impl_pre.hpp"
|
---|
58 | /** =========== define the function ====================== */
|
---|
59 | ActionState::ptr MoleculeVerletIntegrationAction::performCall() {
|
---|
60 | // TODO: sollte besser stream nutzen, nicht filename direkt (es sei denn, ist prefix), besser fuer unit test
|
---|
61 | AtomSetMixin<std::vector<atom *> > set(World::getInstance().getSelectedAtoms());
|
---|
62 | // we always operate relative to current time step
|
---|
63 | size_t CurrentStep = WorldTime::getInstance().getTime();
|
---|
64 | VerletForceIntegration<std::vector<atom *> > Verlet(set, params.Deltat.get(), true);
|
---|
65 | // parse forces into next step
|
---|
66 | if (!params.forcesfile.get().string().empty()) {
|
---|
67 | LOG(1, "Parsing forces file.");
|
---|
68 | if (!Verlet.parseForcesFile(params.forcesfile.get().string().c_str(), CurrentStep))
|
---|
69 | LOG(2, "File " << params.forcesfile.get() << " not found.");
|
---|
70 | else
|
---|
71 | LOG(2, "File " << params.forcesfile.get() << " found and parsed.");
|
---|
72 | }
|
---|
73 | // perform velocity verlet update
|
---|
74 | LOG(1, "Verlet integrating.");
|
---|
75 | if (!Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get()))
|
---|
76 | ELOG(1, "Velocity verlet failed.");
|
---|
77 | else
|
---|
78 | LOG(2, "DEBUG: Successfully performed updates on velocity and position.");
|
---|
79 | // increment to next time step
|
---|
80 | World::getInstance().setTime(CurrentStep+1);
|
---|
81 |
|
---|
82 | return Action::success;
|
---|
83 | }
|
---|
84 |
|
---|
85 | ActionState::ptr MoleculeVerletIntegrationAction::performUndo(ActionState::ptr _state) {
|
---|
86 | // MoleculeVerletIntegrationState *state = assert_cast<MoleculeVerletIntegrationState*>(_state.get());
|
---|
87 |
|
---|
88 | // string newName = state->mol->getName();
|
---|
89 | // state->mol->setName(state->lastName);
|
---|
90 |
|
---|
91 | STATUS("Undo of MoleculeVerletIntegrationAction not implemented.");
|
---|
92 | return Action::failure;
|
---|
93 | }
|
---|
94 |
|
---|
95 | ActionState::ptr MoleculeVerletIntegrationAction::performRedo(ActionState::ptr _state){
|
---|
96 | STATUS("Rddo of MoleculeVerletIntegrationAction not implemented.");
|
---|
97 | return Action::failure;
|
---|
98 | }
|
---|
99 |
|
---|
100 | bool MoleculeVerletIntegrationAction::canUndo() {
|
---|
101 | return true;
|
---|
102 | }
|
---|
103 |
|
---|
104 | bool MoleculeVerletIntegrationAction::shouldUndo() {
|
---|
105 | return true;
|
---|
106 | }
|
---|
107 | /** =========== end of function ====================== */
|
---|