source: src/Actions/MoleculeAction/VerletIntegrationAction.cpp@ 51cdfd

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Last change on this file since 51cdfd was 51cdfd, checked in by Frederik Heber <heber@…>, 10 years ago

Extracted common functions from VerletForceIntegration into AtomicForceManipulator.

  • Property mode set to 100644
File size: 3.5 KB
RevLine 
[bcf653]1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
[0aa122]4 * Copyright (C) 2010-2012 University of Bonn. All rights reserved.
[94d5ac6]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/>.
[bcf653]21 */
22
[97ebf8]23/*
24 * VerletIntegrationAction.cpp
25 *
26 * Created on: May 10, 2010
27 * Author: heber
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[ad011c]35#include "CodePatterns/MemDebug.hpp"
[112b09]36
[6f0841]37#include "Atom/atom.hpp"
38#include "Atom/AtomSet.hpp"
[ad011c]39#include "CodePatterns/Log.hpp"
40#include "CodePatterns/Verbose.hpp"
[435065]41#include "Dynamics/VerletForceIntegration.hpp"
42#include "molecule.hpp"
[1a3c26]43#include "World.hpp"
[bcb593]44#include "WorldTime.hpp"
[97ebf8]45
[435065]46#include <vector>
[97ebf8]47#include <iostream>
48#include <fstream>
49#include <string>
50
[1fd675]51#include "Actions/MoleculeAction/VerletIntegrationAction.hpp"
[bcd16a]52
[ce7fdc]53using namespace MoleCuilder;
54
[1fd675]55// and construct the stuff
56#include "VerletIntegrationAction.def"
57#include "Action_impl_pre.hpp"
58/** =========== define the function ====================== */
[b5b01e]59ActionState::ptr MoleculeVerletIntegrationAction::performCall() {
[435065]60 AtomSetMixin<std::vector<atom *> > set(World::getInstance().getSelectedAtoms());
[51cdfd]61 if (set.empty()) {
62 LOG(0, "STATUS: No atoms selected.");
63 return Action::failure;
64 }
[bcb593]65 // we always operate relative to current time step
66 size_t CurrentStep = WorldTime::getInstance().getTime();
67 VerletForceIntegration<std::vector<atom *> > Verlet(set, params.Deltat.get(), true);
68 // parse forces into next step
69 if (!params.forcesfile.get().string().empty()) {
70 LOG(1, "Parsing forces file.");
71 if (!Verlet.parseForcesFile(params.forcesfile.get().string().c_str(), CurrentStep))
[f10b0c]72 LOG(2, "File " << params.forcesfile.get() << " not found.");
[97ebf8]73 else
[f10b0c]74 LOG(2, "File " << params.forcesfile.get() << " found and parsed.");
[97ebf8]75 }
[bcb593]76 // perform velocity verlet update
[51cdfd]77 bool status = Verlet(CurrentStep+1, 1, 0, params.FixedCenterOfMass.get());
78 if (!status) {
[bcb593]79 ELOG(1, "Velocity verlet failed.");
[51cdfd]80 return Action::failure;
81 } else {
[bcb593]82 LOG(2, "DEBUG: Successfully performed updates on velocity and position.");
[51cdfd]83 // increment to next time step
84 World::getInstance().setTime(CurrentStep+1);
85 }
[bcd16a]86 return Action::success;
[97ebf8]87}
88
[b5b01e]89ActionState::ptr MoleculeVerletIntegrationAction::performUndo(ActionState::ptr _state) {
[97ebf8]90// MoleculeVerletIntegrationState *state = assert_cast<MoleculeVerletIntegrationState*>(_state.get());
91
92// string newName = state->mol->getName();
93// state->mol->setName(state->lastName);
94
[26b4d62]95 STATUS("Undo of MoleculeVerletIntegrationAction not implemented.");
[97ebf8]96 return Action::failure;
97}
98
[b5b01e]99ActionState::ptr MoleculeVerletIntegrationAction::performRedo(ActionState::ptr _state){
[26b4d62]100 STATUS("Rddo of MoleculeVerletIntegrationAction not implemented.");
[e69c87]101 return Action::failure;
[97ebf8]102}
103
104bool MoleculeVerletIntegrationAction::canUndo() {
[e69c87]105 return true;
[97ebf8]106}
107
108bool MoleculeVerletIntegrationAction::shouldUndo() {
[e69c87]109 return true;
[97ebf8]110}
[1fd675]111/** =========== end of function ====================== */
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