Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        Automaking_mpqc_open
        AutomationFragmentation_failures
        Candidate_v1.5.4
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        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_ChargeSampling_PBC
        Fix_ChronosMutex
        Fix_FitPartialCharges
        Fix_FitPotential_needs_atomicnumbers
        Fix_ForceAnnealing
        Fix_IndependentFragmentGrids
        Fix_ParseParticles
        Fix_ParseParticles_split_forward_backward_Actions
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        GeometryObjects
        Gui_displays_atomic_force_velocity
        IndependentFragmentGrids_IndividualZeroInstances
        IndependentFragmentGrids_IntegrationTest
        IndependentFragmentGrids_Sole_NN_Calculation
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        StoppableMakroAction
        Subpackage_CodePatterns
        Subpackage_JobMarket
        Subpackage_LinearAlgebra
        Subpackage_levmar
        Subpackage_mpqc_open
        Subpackage_vmg
        ThirdParty_MPQC_rebuilt_buildsystem
        TrajectoryDependenant_MaxOrder
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since eaef9b was             97445f, checked in by Frederik Heber <heber@…>, 10 years ago | 
        
          | 
World::getMolecules..() now has const versions as well.
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          | 
              
Property                 mode
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          | File size:
            1.6 KB | 
      
      
| Line |  | 
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| 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)  2010-2012 University of Bonn. All rights reserved. | 
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| 5 | * | 
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| 6 | * | 
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| 7 | *   This file is part of MoleCuilder. | 
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| 8 | * | 
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| 9 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
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| 10 | *    it under the terms of the GNU General Public License as published by | 
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| 11 | *    the Free Software Foundation, either version 2 of the License, or | 
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| 12 | *    (at your option) any later version. | 
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| 13 | * | 
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| 14 | *    MoleCuilder is distributed in the hope that it will be useful, | 
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| 15 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
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| 16 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
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| 17 | *    GNU General Public License for more details. | 
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| 18 | * | 
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| 19 | *    You should have received a copy of the GNU General Public License | 
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| 20 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
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| 21 | */ | 
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| 22 |  | 
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| 23 | /* | 
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| 24 | * MoleculeNameDescriptor.cpp | 
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| 25 | * | 
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| 26 | *  Created on: Jun 9, 2010 | 
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| 27 | *      Author: heber | 
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| 28 | */ | 
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| 29 |  | 
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| 30 | // include config.h | 
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| 31 | #ifdef HAVE_CONFIG_H | 
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| 32 | #include <config.h> | 
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| 33 | #endif | 
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| 34 |  | 
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| 35 | #include "CodePatterns/MemDebug.hpp" | 
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| 36 |  | 
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| 37 | #include "MoleculeNameDescriptor.hpp" | 
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| 38 | #include "MoleculeNameDescriptor_impl.hpp" | 
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| 39 |  | 
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| 40 | #include "molecule.hpp" | 
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| 41 |  | 
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| 42 | using namespace std; | 
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| 43 |  | 
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| 44 |  | 
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| 45 | MoleculeNameDescriptor_impl::MoleculeNameDescriptor_impl(std::string _name) : | 
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| 46 | name(_name) | 
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| 47 | {} | 
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| 48 |  | 
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| 49 | MoleculeNameDescriptor_impl::~MoleculeNameDescriptor_impl() | 
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| 50 | {} | 
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| 51 |  | 
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| 52 | bool MoleculeNameDescriptor_impl::predicate(const std::pair<moleculeId_t,const molecule*> molecule)  const{ | 
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| 53 | return molecule.second->name==name; | 
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| 54 | } | 
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| 55 |  | 
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| 56 | MoleculeDescriptor MoleculeByName(std::string name){ | 
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| 57 | return MoleculeDescriptor(MoleculeDescriptor::impl_ptr(new MoleculeNameDescriptor_impl(name))); | 
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| 58 | } | 
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