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:
1.8 KB
|
Line | |
---|
1 | /*
|
---|
2 | * Project: MoleCuilder
|
---|
3 | * Description: creates and alters molecular systems
|
---|
4 | * Copyright (C) 2010 University of Bonn. All rights reserved.
|
---|
5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
---|
6 | */
|
---|
7 |
|
---|
8 | /*
|
---|
9 | * CenterInBoxAction.cpp
|
---|
10 | *
|
---|
11 | * Created on: May 8, 2010
|
---|
12 | * Author: heber
|
---|
13 | */
|
---|
14 |
|
---|
15 | // include config.h
|
---|
16 | #ifdef HAVE_CONFIG_H
|
---|
17 | #include <config.h>
|
---|
18 | #endif
|
---|
19 |
|
---|
20 | #include "CodePatterns/MemDebug.hpp"
|
---|
21 |
|
---|
22 | #include "Box.hpp"
|
---|
23 | #include "CodePatterns/Log.hpp"
|
---|
24 | #include "molecule.hpp"
|
---|
25 | #include "World.hpp"
|
---|
26 |
|
---|
27 | #include <iostream>
|
---|
28 | #include <string>
|
---|
29 |
|
---|
30 | using namespace std;
|
---|
31 |
|
---|
32 | #include "Actions/WorldAction/CenterInBoxAction.hpp"
|
---|
33 |
|
---|
34 | // and construct the stuff
|
---|
35 | #include "CenterInBoxAction.def"
|
---|
36 | #include "Action_impl_pre.hpp"
|
---|
37 | /** =========== define the function ====================== */
|
---|
38 | Action::state_ptr WorldCenterInBoxAction::performCall() {
|
---|
39 | // obtain information
|
---|
40 | getParametersfromValueStorage();
|
---|
41 |
|
---|
42 | World::getInstance().setDomain(params.cell_size.getM());
|
---|
43 |
|
---|
44 | // center
|
---|
45 | vector<molecule *> AllMolecules = World::getInstance().getAllMolecules();
|
---|
46 | for (vector<molecule*>::iterator MolRunner = AllMolecules.begin(); MolRunner != AllMolecules.end(); ++MolRunner) {
|
---|
47 | (*MolRunner)->CenterInBox();
|
---|
48 | }
|
---|
49 | return Action::success;
|
---|
50 | }
|
---|
51 |
|
---|
52 | Action::state_ptr WorldCenterInBoxAction::performUndo(Action::state_ptr _state) {
|
---|
53 | // ParserLoadXyzState *state = assert_cast<ParserLoadXyzState*>(_state.get());
|
---|
54 |
|
---|
55 | return Action::failure;
|
---|
56 | // string newName = state->mol->getName();
|
---|
57 | // state->mol->setName(state->lastName);
|
---|
58 | //
|
---|
59 | // return Action::state_ptr(new ParserLoadXyzState(state->mol,newName));
|
---|
60 | }
|
---|
61 |
|
---|
62 | Action::state_ptr WorldCenterInBoxAction::performRedo(Action::state_ptr _state){
|
---|
63 | return Action::failure;
|
---|
64 | }
|
---|
65 |
|
---|
66 | bool WorldCenterInBoxAction::canUndo() {
|
---|
67 | return false;
|
---|
68 | }
|
---|
69 |
|
---|
70 | bool WorldCenterInBoxAction::shouldUndo() {
|
---|
71 | return false;
|
---|
72 | }
|
---|
73 | /** =========== end of function ====================== */
|
---|
Note:
See
TracBrowser
for help on using the repository browser.