Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
Last change
on this file since 4217e7 was ad011c, checked in by Frederik Heber <heber@…>, 14 years ago |
CodePatterns places all includes now in subfolder CodePatterns/.
- change all includes accordingly.
- this was necessary as Helpers and Patterns are not very distinctive names
for include folders. Already now, we had a conflict between Helpers from
CodePatterns and Helpers from this project.
- changed compilation test in ax_codepatterns.m4 when changing CodePatterns includes.
|
-
Property mode
set to
100644
|
File size:
1.9 KB
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Rev | Line | |
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[bcf653] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| 4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
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| 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
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| 6 | */
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| 7 |
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[b2cfdb] | 8 | /*
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| 9 | * ManipulateAtomsProcess.cpp
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| 10 | *
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| 11 | * Created on: Feb 18, 2010
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| 12 | * Author: crueger
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| 13 | */
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| 14 |
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[bf3817] | 15 | // include config.h
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| 16 | #ifdef HAVE_CONFIG_H
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| 17 | #include <config.h>
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| 18 | #endif
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| 19 |
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[ad011c] | 20 | #include "CodePatterns/MemDebug.hpp"
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[112b09] | 21 |
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[b2cfdb] | 22 | #include "ManipulateAtomsProcess.hpp"
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| 23 |
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| 24 | #include <iostream>
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| 25 |
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[6e97e5] | 26 | #include "World.hpp"
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[ad011c] | 27 | #include "CodePatterns/Assert.hpp"
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[6e97e5] | 28 |
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[b2cfdb] | 29 | using namespace std;
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| 30 |
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[e4afb4] | 31 | ManipulateAtomsProcess::ManipulateAtomsProcess(
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| 32 | boost::function<void(atom*)> _operation,
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| 33 | AtomDescriptor _descr,
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| 34 | const ActionTraits &_trait,
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| 35 | bool _doRegister) :
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| 36 | Process(0,_trait,_doRegister),
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[b2cfdb] | 37 | descr(_descr),
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[24a5e0] | 38 | operation(_operation)
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[b2cfdb] | 39 | {}
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| 40 |
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| 41 | ManipulateAtomsProcess::~ManipulateAtomsProcess()
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| 42 | {}
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| 43 |
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[0b2ce9] | 44 | void ManipulateAtomsProcess::getParametersfromValueStorage()
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| 45 | {};
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| 46 |
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[047878] | 47 | Dialog* ManipulateAtomsProcess::fillDialog(Dialog *dialog){
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| 48 | ASSERT(dialog,"No Dialog given when filling action dialog");
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| 49 | return dialog;
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[80951de] | 50 | }
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| 51 |
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[5b0b98] | 52 | Action::state_ptr ManipulateAtomsProcess::performCall(){
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[23b547] | 53 | World::getInstance().doManipulate(this);
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[67e2b3] | 54 | return Action::success;
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[b2cfdb] | 55 | }
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| 56 |
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[5b0b98] | 57 | Action::state_ptr ManipulateAtomsProcess::performUndo(Action::state_ptr){
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[67e2b3] | 58 | ASSERT(0,"Undo called for a ManipulateAtomsProcess");
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| 59 | return Action::success;
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| 60 | }
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[b2cfdb] | 61 |
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[5b0b98] | 62 | Action::state_ptr ManipulateAtomsProcess::performRedo(Action::state_ptr){
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[67e2b3] | 63 | ASSERT(0,"Redo called for a ManipulateAtomsProcess");
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| 64 | return Action::success;
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[b2cfdb] | 65 | }
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| 66 |
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| 67 | bool ManipulateAtomsProcess::canUndo(){
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| 68 | return false;
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| 69 | }
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[afb47f] | 70 |
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[67e2b3] | 71 | bool ManipulateAtomsProcess::shouldUndo(){
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| 72 | return true;
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| 73 | }
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| 74 |
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[afb47f] | 75 | void ManipulateAtomsProcess::doManipulate(World *world){
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| 76 | setMaxSteps(world->numAtoms());
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| 77 | start();
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[fa0b18] | 78 | for(World::internal_AtomIterator
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| 79 | iter=world->getAtomIter_internal(descr);
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| 80 | iter!=world->atomEnd_internal();
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| 81 | ++iter){
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| 82 |
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[afb47f] | 83 | setCurrStep(iter.getCount());
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| 84 | operation(*iter);
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| 85 | }
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| 86 | stop();
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| 87 | }
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