source: src/Actions/GeometryAction/GeometryDistanceToVectorAction.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: 3.6 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 * GeometryDistanceToVectorAction.cpp
25 *
26 * Created on: Mar 28, 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/Assert.hpp"
38#include "CodePatterns/Log.hpp"
39
40#include <string>
41
42#include "Atom/atom.hpp"
43#include "Geometry/GeometryObject.hpp"
44#include "Geometry/GeometryRegistry.hpp"
45#include "World.hpp"
46
47#include "Actions/GeometryAction/GeometryDistanceToVectorAction.hpp"
48
49using namespace MoleCuilder;
50
51// and construct the stuff
52#include "../GeometryAction/GeometryDistanceToVectorAction.def"
53#include "Action_impl_pre.hpp"
54/** =========== define the function ====================== */
55ActionState::ptr GeometryDistanceToVectorAction::performCall() {
56 // check preconditions
57 World& world = World::getInstance();
58 if (world.countSelectedAtoms() != 2) {
59 STATUS("There must be exactly two atoms selected for GeometryAction DistanceToVector.");
60 return Action::failure;
61 }
62 if (GeometryRegistry::getInstance().isPresentByName(params.name.get())) {
63 STATUS("Name "+params.name.get()+" already present in registry.");
64 return Action::failure;
65 }
66
67 World::AtomSelectionIterator iter = world.beginAtomSelection();
68 const atom * const Walker = (iter++)->second;
69 const atom * const OtherWalker = (iter++)->second;
70 ASSERT( iter == world.endAtomSelection(),
71 "GeometryDistanceToVectorAction::performCall() - selection iter not at end?");
72 const Vector distance = (Walker->getPosition() - OtherWalker->getPosition())
73 * (params.reverse.get() ? -1. : 1.);
74 const GeometryObject vec(distance, params.name.get());
75 LOG(4, "DEBUG: Adding geometry object " << vec << " with norm " << distance.Norm());
76 GeometryRegistry::getInstance().addGeometry(vec);
77
78 GeometryDistanceToVectorState *UndoState = new GeometryDistanceToVectorState(distance, params);
79 return ActionState::ptr(UndoState);
80}
81
82ActionState::ptr GeometryDistanceToVectorAction::performUndo(ActionState::ptr _state) {
83// GeometryDistanceToVectorState *state = assert_cast<GeometryDistanceToVectorState*>(_state.get());
84
85 GeometryRegistry::getInstance().removeGeometry(params.name.get());
86
87 return ActionState::ptr(_state);
88}
89
90ActionState::ptr GeometryDistanceToVectorAction::performRedo(ActionState::ptr _state){
91 GeometryDistanceToVectorState *state = assert_cast<GeometryDistanceToVectorState*>(_state.get());
92
93 const GeometryObject vec(state->distance, params.name.get());
94 LOG(4, "DEBUG: Adding geometry object " << vec);
95 GeometryRegistry::getInstance().addGeometry(vec);
96
97 return ActionState::ptr(_state);
98}
99
100bool GeometryDistanceToVectorAction::canUndo() {
101 return true;
102}
103
104bool GeometryDistanceToVectorAction::shouldUndo() {
105 return true;
106}
107/** =========== end of function ====================== */
Note: See TracBrowser for help on using the repository browser.