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
Rev | Line | |
---|
[2ced6b] | 1 | /*
|
---|
| 2 | * Project: MoleCuilder
|
---|
| 3 | * Description: creates and alters molecular systems
|
---|
[0aa122] | 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
|
---|
[2ced6b] | 5 | * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
|
---|
| 6 | */
|
---|
| 7 |
|
---|
| 8 | /*
|
---|
| 9 | * ObserverBoxStub.cpp
|
---|
| 10 | *
|
---|
| 11 | * Created on: Dec 22, 2011
|
---|
| 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 |
|
---|
| 24 | #include "CodePatterns/Observer/Channels.hpp"
|
---|
| 25 | #include "CodePatterns/Observer/Notification.hpp"
|
---|
| 26 | #include "LinearAlgebra/RealSpaceMatrix.hpp"
|
---|
| 27 |
|
---|
| 28 |
|
---|
| 29 | Box::Box(RealSpaceMatrix _M) :
|
---|
| 30 | Observable("Box"),
|
---|
| 31 | M( new RealSpaceMatrix(_M) ),
|
---|
| 32 | Minv( new RealSpaceMatrix )
|
---|
| 33 | {
|
---|
| 34 | // observable stuff
|
---|
| 35 | Channels *OurChannel = new Channels;
|
---|
| 36 | NotificationChannels.insert( std::make_pair(this, OurChannel) );
|
---|
| 37 | // add instance for each notification type
|
---|
| 38 | OurChannel->addChannel(Box::MatrixChanged);
|
---|
| 39 | *Minv = M->invert();
|
---|
| 40 | }
|
---|
| 41 |
|
---|
| 42 | Box::~Box()
|
---|
| 43 | {
|
---|
| 44 | // observable stuff
|
---|
| 45 | std::map<Observable *, Channels*>::iterator iter = NotificationChannels.find(this);
|
---|
| 46 | delete iter->second;
|
---|
| 47 | NotificationChannels.erase(iter);
|
---|
| 48 |
|
---|
| 49 | delete M;
|
---|
| 50 | delete Minv;
|
---|
| 51 | }
|
---|
| 52 |
|
---|
| 53 | const RealSpaceMatrix &Box::getMinv() const
|
---|
| 54 | {
|
---|
| 55 | return *Minv;
|
---|
| 56 | }
|
---|
| 57 |
|
---|
[712886] | 58 | Vector Box::enforceBoundaryConditions(const Vector &point) const{
|
---|
[c52e08] | 59 | return point;
|
---|
| 60 | }
|
---|
| 61 |
|
---|
| 62 | const BoundaryConditions::Conditions_t & Box::getConditions() const
|
---|
[2ced6b] | 63 | {
|
---|
[d66cb7] | 64 | return conditions.get();
|
---|
[2ced6b] | 65 | }
|
---|
| 66 |
|
---|
[c52e08] | 67 | double Box::periodicDistanceSquared(const Vector &point1,const Vector &point2) const
|
---|
| 68 | {
|
---|
| 69 | return point1.DistanceSquared(point2);
|
---|
| 70 | }
|
---|
| 71 |
|
---|
[69459d] | 72 | void Box::setM(RealSpaceMatrix _M)
|
---|
| 73 | {
|
---|
| 74 | OBSERVE;
|
---|
| 75 | NOTIFY(MatrixChanged);
|
---|
| 76 | delete M;
|
---|
| 77 | M = new RealSpaceMatrix(_M);
|
---|
| 78 | *Minv = M->invert();
|
---|
| 79 | }
|
---|
Note:
See
TracBrowser
for help on using the repository browser.