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 dc031c 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:
2.2 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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[97ebf8] | 8 | /*
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| 9 | * SaveBondsAction.cpp
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| 10 | *
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| 11 | * Created on: May 10, 2010
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| 12 | * Author: heber
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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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[1a3c26] | 22 | #include "bondgraph.hpp"
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| 23 | #include "config.hpp"
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[ad011c] | 24 | #include "CodePatterns/Log.hpp"
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[1a3c26] | 25 | #include "molecule.hpp"
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[ad011c] | 26 | #include "CodePatterns/Verbose.hpp"
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[1a3c26] | 27 | #include "World.hpp"
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| 28 |
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[97ebf8] | 29 |
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| 30 | #include <iostream>
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| 31 | #include <fstream>
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| 32 | #include <string>
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| 33 |
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| 34 | using namespace std;
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| 35 |
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[1fd675] | 36 | #include "Actions/MoleculeAction/SaveBondsAction.hpp"
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[fdf198] | 37 |
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[1fd675] | 38 | // and construct the stuff
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| 39 | #include "SaveBondsAction.def"
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| 40 | #include "Action_impl_pre.hpp"
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| 41 | /** =========== define the function ====================== */
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[97ebf8] | 42 | Action::state_ptr MoleculeSaveBondsAction::performCall() {
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| 43 | molecule *mol = NULL;
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| 44 |
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[1fd675] | 45 | // obtain information
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| 46 | getParametersfromValueStorage();
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[97ebf8] | 47 |
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[fdf198] | 48 | for (World::MoleculeSelectionIterator iter = World::getInstance().beginMoleculeSelection(); iter != World::getInstance().endMoleculeSelection(); ++iter) {
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| 49 | mol = iter->second;
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[1fd675] | 50 | DoLog(0) && (Log() << Verbose(0) << "Storing bonds to path " << params.bondsfile << "." << endl);
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[97ebf8] | 51 | World::getInstance().getConfig()->BG->ConstructBondGraph(mol);
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[35b698] | 52 | // TODO: sollte stream, nicht filenamen direkt nutzen, besser fuer unit tests
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[e4afb4] | 53 | mol->StoreBondsToFile(params.bondsfile.leaf(), params.bondsfile.branch_path().string());
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[97ebf8] | 54 | }
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[fdf198] | 55 | return Action::success;
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[97ebf8] | 56 | }
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| 57 |
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| 58 | Action::state_ptr MoleculeSaveBondsAction::performUndo(Action::state_ptr _state) {
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| 59 | // MoleculeSaveBondsState *state = assert_cast<MoleculeSaveBondsState*>(_state.get());
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| 60 |
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| 61 | // string newName = state->mol->getName();
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| 62 | // state->mol->setName(state->lastName);
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| 63 |
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| 64 | return Action::failure;
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| 65 | }
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| 66 |
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| 67 | Action::state_ptr MoleculeSaveBondsAction::performRedo(Action::state_ptr _state){
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| 68 | // Undo and redo have to do the same for this action
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| 69 | return performUndo(_state);
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| 70 | }
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| 71 |
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| 72 | bool MoleculeSaveBondsAction::canUndo() {
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| 73 | return false;
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| 74 | }
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| 75 |
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| 76 | bool MoleculeSaveBondsAction::shouldUndo() {
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| 77 | return false;
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| 78 | }
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[1fd675] | 79 | /** =========== end of function ====================== */
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