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
        Candidate_v1.7.0
        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 a498c1 was             b4f72c, checked in by Frederik Heber <heber@…>, 13 years ago | 
        
          | 
ExportGraph_ToFiles now does not require molecule reference anymore.
 SortIndex is now just a dummy (identity) map.
FragmentationAction combines all graphs from each Fragmentationm call and
exports these in one go.
 | 
        
          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            1.3 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)  2012 University of Bonn. All rights reserved. | 
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| 5 | * Please see the COPYING file or "Copyright notice" in builder.cpp for details. | 
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| 6 | * | 
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| 7 | * | 
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| 8 | *   This file is part of MoleCuilder. | 
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| 9 | * | 
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| 10 | *    MoleCuilder is free software: you can redistribute it and/or modify | 
|---|
| 11 | *    it under the terms of the GNU General Public License as published by | 
|---|
| 12 | *    the Free Software Foundation, either version 2 of the License, or | 
|---|
| 13 | *    (at your option) any later version. | 
|---|
| 14 | * | 
|---|
| 15 | *    MoleCuilder is distributed in the hope that it will be useful, | 
|---|
| 16 | *    but WITHOUT ANY WARRANTY; without even the implied warranty of | 
|---|
| 17 | *    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
|---|
| 18 | *    GNU General Public License for more details. | 
|---|
| 19 | * | 
|---|
| 20 | *    You should have received a copy of the GNU General Public License | 
|---|
| 21 | *    along with MoleCuilder.  If not, see <http://www.gnu.org/licenses/>. | 
|---|
| 22 | */ | 
|---|
| 23 |  | 
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| 24 | /* | 
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| 25 | * SortIndex.cpp | 
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| 26 | * | 
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| 27 | *  Created on: Sep 20, 2012 | 
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| 28 | *      Author: heber | 
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| 29 | */ | 
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| 30 |  | 
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| 31 |  | 
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| 32 | // include config.h | 
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| 33 | #ifdef HAVE_CONFIG_H | 
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| 34 | #include <config.h> | 
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| 35 | #endif | 
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| 36 |  | 
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| 37 | #include "CodePatterns/MemDebug.hpp" | 
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| 38 |  | 
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| 39 | #include "Fragmentation/SortIndex.hpp" | 
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| 40 |  | 
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| 41 | #include "CodePatterns/Assert.hpp" | 
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| 42 |  | 
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| 43 | #include "molecule.hpp" | 
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| 44 |  | 
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| 45 | SortIndex_t::SortIndex_t() | 
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| 46 | {} | 
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| 47 |  | 
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| 48 |  | 
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| 49 | int SortIndex_t::find(atomId_t id) const | 
|---|
| 50 | { | 
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| 51 | return id; | 
|---|
| 52 | } | 
|---|
       
      
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