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 0aa122 was 0aa122, checked in by Frederik Heber <heber@…>, 13 years ago |
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Updated all source files's copyright note to current year 2012.
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Property mode
set to
100644
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File size:
1.1 KB
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| Rev | Line | |
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| [b49568] | 1 | /*
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| 2 | * Project: MoleCuilder
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| 3 | * Description: creates and alters molecular systems
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| [0aa122] | 4 | * Copyright (C) 2012 University of Bonn. All rights reserved.
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| [b49568] | 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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| 8 | /*
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| 9 | * AtomOfMoleculeDescriptor.cpp
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| 10 | *
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| 11 | * Created on: Dec 19, 2011
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| 12 | * Author: heber
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| 13 | */
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| 14 |
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| 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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| 20 | #include "CodePatterns/MemDebug.hpp"
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| 21 |
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| 22 | #include "AtomOfMoleculeDescriptor.hpp"
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| 23 | #include "AtomOfMoleculeDescriptor_impl.hpp"
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| 24 |
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| 25 | #include "Atom/atom.hpp"
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| 26 | #include "molecule.hpp"
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| 27 | #include "CodePatterns/Observer/ObservedContainer_impl.hpp"
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| 28 |
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| 29 | using namespace std;
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| 30 |
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| 31 |
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| 32 | AtomOfMoleculeDescriptor_impl::AtomOfMoleculeDescriptor_impl(moleculeId_t _id) :
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| 33 | id(_id)
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| 34 | {}
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| 35 |
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| 36 | AtomOfMoleculeDescriptor_impl::~AtomOfMoleculeDescriptor_impl()
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| 37 | {}
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| 38 |
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| 39 | bool AtomOfMoleculeDescriptor_impl::predicate(std::pair<atomId_t,atom*> atom)
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| 40 | {
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| 41 | if (atom.second->getMolecule() == NULL)
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| 42 | return false;
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| 43 | else
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| 44 | return atom.second->getMolecule()->getId() == id;
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| 45 | }
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| 46 |
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| 47 | AtomDescriptor AtomOfMolecule(moleculeId_t id)
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| 48 | {
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| 49 | return AtomDescriptor(AtomDescriptor::impl_ptr(new AtomOfMoleculeDescriptor_impl(id)));
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| 50 | }
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