source: src/Actions/ManipulateAtomsProcess.cpp@ 5e17bf

Action_Thermostats Add_AtomRandomPerturbation Add_RotateAroundBondAction Add_SelectAtomByNameAction Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_StructOpt_integration_tests AutomationFragmentation_failures Candidate_v1.6.1 ChangeBugEmailaddress ChemicalSpaceEvaluator Docu_Python_wait EmpiricalPotential_contain_HomologyGraph_documentation Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns ForceAnnealing_oldresults ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion Gui_displays_atomic_force_velocity IndependentFragmentGrids_IntegrationTest JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks RotateToPrincipalAxisSystem_UndoRedo StoppableMakroAction TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps
Last change on this file since 5e17bf was 9eb71b3, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Commented out MemDebug include and Memory::ignore.

  • MemDebug clashes with various allocation operators that use a specific placement in memory. It is so far not possible to wrap new/delete fully. Hence, we stop this effort which so far has forced us to put ever more includes (with clashes) into MemDebug and thereby bloat compilation time.
  • MemDebug does not add that much usefulness which is not also provided by valgrind.
  • Property mode set to 100644
File size: 2.9 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
[b2cfdb]23/*
24 * ManipulateAtomsProcess.cpp
25 *
26 * Created on: Feb 18, 2010
27 * Author: crueger
28 */
29
[bf3817]30// include config.h
31#ifdef HAVE_CONFIG_H
32#include <config.h>
33#endif
34
[9eb71b3]35//#include "CodePatterns/MemDebug.hpp"
[112b09]36
[b2cfdb]37#include "ManipulateAtomsProcess.hpp"
38
39#include <iostream>
40
[6e97e5]41#include "World.hpp"
[ad011c]42#include "CodePatterns/Assert.hpp"
[6e97e5]43
[ce7fdc]44using namespace MoleCuilder;
[b2cfdb]45
[e4afb4]46ManipulateAtomsProcess::ManipulateAtomsProcess(
47 boost::function<void(atom*)> _operation,
48 AtomDescriptor _descr,
[126867]49 const ActionTrait &_trait) :
[c09f94]50 Process(_trait),
[b2cfdb]51 descr(_descr),
[24a5e0]52 operation(_operation)
[b2cfdb]53{}
54
55ManipulateAtomsProcess::~ManipulateAtomsProcess()
56{}
57
[047878]58Dialog* ManipulateAtomsProcess::fillDialog(Dialog *dialog){
59 ASSERT(dialog,"No Dialog given when filling action dialog");
60 return dialog;
[80951de]61}
62
[b5b01e]63ActionState::ptr ManipulateAtomsProcess::performCall(){
[23b547]64 World::getInstance().doManipulate(this);
[67e2b3]65 return Action::success;
[b2cfdb]66}
67
[b5b01e]68ActionState::ptr ManipulateAtomsProcess::performUndo(ActionState::ptr){
[67e2b3]69 ASSERT(0,"Undo called for a ManipulateAtomsProcess");
70 return Action::success;
71}
[b2cfdb]72
[b5b01e]73ActionState::ptr ManipulateAtomsProcess::performRedo(ActionState::ptr){
[67e2b3]74 ASSERT(0,"Redo called for a ManipulateAtomsProcess");
75 return Action::success;
[b2cfdb]76}
77
78bool ManipulateAtomsProcess::canUndo(){
79 return false;
80}
[afb47f]81
[67e2b3]82bool ManipulateAtomsProcess::shouldUndo(){
83 return true;
84}
85
[46b181]86void ManipulateAtomsProcess::outputAsCLI(std::ostream &ost) const
87{}
88
[477012]89void ManipulateAtomsProcess::outputAsPython(std::ostream &ost, const std::string &prefix) const
90{}
91
[a82f61]92void ManipulateAtomsProcess::setOptionValue(const std::string &_token, const std::string &_value)
93{}
94
[afb47f]95void ManipulateAtomsProcess::doManipulate(World *world){
96 setMaxSteps(world->numAtoms());
97 start();
[fa0b18]98 for(World::internal_AtomIterator
99 iter=world->getAtomIter_internal(descr);
100 iter!=world->atomEnd_internal();
101 ++iter){
102
[afb47f]103 setCurrStep(iter.getCount());
104 operation(*iter);
105 }
106 stop();
107}
[af5384]108
109Action* ManipulateAtomsProcess::clone(enum QueryOptions flag) const
110{
111 if (flag == Interactive)
112 return new ManipulateAtomsProcess(operation, descr, Traits);
113 else
114 return new ManipulateAtomsProcess(*this);
115}
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