source: src/Actions/GeometryAction/GeometryPositionToVectorAction.cpp@ 3c9ac3

Action_Thermostats Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChemicalSpaceEvaluator Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Exclude_Hydrogens_annealWithBondGraph Fix_Verbose_Codepatterns ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters Recreated_GuiChecks StoppableMakroAction TremoloParser_IncreasedPrecision
Last change on this file since 3c9ac3 was 987145, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Added four GeometryActions to convert atom positions into vectors.

  • added reverse switch to distance and plane to vector Actions.
  • InputToVector has coordinates to differentiate from position option. This eases use with CommandLineParser where option names need to be unique.
  • Property mode set to 100644
File size: 3.3 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2017 Frederik Heber. 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 * GeometryPositionToVectorAction.cpp
25 *
26 * Created on: Mar 27, 2017
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 "CodePatterns/Log.hpp"
38
39#include <string>
40
41#include "Atom/atom.hpp"
42#include "Geometry/GeometryObject.hpp"
43#include "Geometry/GeometryRegistry.hpp"
44#include "World.hpp"
45
46#include "Actions/GeometryAction/GeometryPositionToVectorAction.hpp"
47
48using namespace MoleCuilder;
49
50// and construct the stuff
51#include "../GeometryAction/GeometryPositionToVectorAction.def"
52#include "Action_impl_pre.hpp"
53/** =========== define the function ====================== */
54ActionState::ptr GeometryPositionToVectorAction::performCall() {
55 // check preconditions
56 World& world = World::getInstance();
57 if (world.countSelectedAtoms() != 1) {
58 STATUS("There must be exactly one atom selected for GeometryAction PositionToVector.");
59 return Action::failure;
60 }
61 if (GeometryRegistry::getInstance().isPresentByName(params.name.get())) {
62 STATUS("Name "+params.name.get()+" already present in registry.");
63 return Action::failure;
64 }
65
66 const atom * const Walker = world.beginAtomSelection()->second;
67 const Vector position = Walker->getPosition();
68 const GeometryObject vec(position, params.name.get());
69 LOG(4, "DEBUG: Adding geometry object " << vec << " with norm " << position.Norm());
70 GeometryRegistry::getInstance().addGeometry(vec);
71
72 GeometryPositionToVectorState *UndoState = new GeometryPositionToVectorState(position, params);
73 return ActionState::ptr(UndoState);
74}
75
76ActionState::ptr GeometryPositionToVectorAction::performUndo(ActionState::ptr _state) {
77// GeometryPositionToVectorState *state = assert_cast<GeometryPositionToVectorState*>(_state.get());
78
79 GeometryRegistry::getInstance().removeGeometry(params.name.get());
80
81 return ActionState::ptr(_state);
82}
83
84ActionState::ptr GeometryPositionToVectorAction::performRedo(ActionState::ptr _state){
85 GeometryPositionToVectorState *state = assert_cast<GeometryPositionToVectorState*>(_state.get());
86
87 const GeometryObject vec(state->position, params.name.get());
88 LOG(4, "DEBUG: Adding geometry object " << vec);
89 GeometryRegistry::getInstance().addGeometry(vec);
90
91 return ActionState::ptr(_state);
92}
93
94bool GeometryPositionToVectorAction::canUndo() {
95 return true;
96}
97
98bool GeometryPositionToVectorAction::shouldUndo() {
99 return true;
100}
101/** =========== end of function ====================== */
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