Action_Thermostats
        Add_AtomRandomPerturbation
        Add_FitFragmentPartialChargesAction
        Add_RotateAroundBondAction
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        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
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        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        CombiningParticlePotentialParsing
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
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        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
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        FragmentMolecule_checks_bonddegrees
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        Gui_Fixes
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        MoreRobust_FragmentAutomation
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        PartialCharges_OrthogonalSummation
        PdbParser_setsAtomName
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
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        Rewrite_FitPartialCharges
        RotateToPrincipalAxisSystem_UndoRedo
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        TremoloParser_setsAtomName
        Ubuntu_1604_changes
        stable
      
      
        
          | Last change
 on this file since 54b953 was             1024cb, checked in by Frederik Heber <heber@…>, 15 years ago | 
        
          | 
Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping
 
Conflicts:
 
molecuilder/src/Makefile.ammolecuilder/src/builder.cpp
 molecuilder/src/config.cpp
 molecuilder/src/helpers.hpp
 molecuilder/src/molecule.cpp
 molecuilder/src/molecule_dynamics.cpp
 molecuilder/src/molecule_fragmentation.cpp
 molecuilder/src/molecule_geometry.cpp
 molecuilder/src/molecule_graph.cpp
 molecuilder/src/moleculelist.cpp
 molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
 molecuilder/src/unittests/listofbondsunittest.cpp
 
 
Integration of MoleculeStartEndSwitch had the following consequences:
 no more AtomCount -> getAtomCount()
no more start/end -> begin(), end() and iterator
no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)
 
There is still a huge problem with bonds. One test runs into an endless loop.
 
Signed-off-by: Frederik Heber <heber@…>
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          | 
              
Property                 mode
 set to                 100644 | 
        
          | File size:
            955 bytes | 
      
      
| Line |  | 
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| 1 | /* | 
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| 2 | * memoryallocator.cpp | 
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| 3 | * | 
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| 4 | *  Created on: May 31, 2010 | 
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| 5 | *      Author: heber | 
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| 6 | */ | 
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| 7 |  | 
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| 8 | using namespace std; | 
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| 9 |  | 
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| 10 | #include "memoryallocator.hpp" | 
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| 11 |  | 
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| 12 | /** Allocates a memory range using malloc(). | 
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| 13 | * Prints the provided error message in case of a failure. | 
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| 14 | * | 
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| 15 | * \param number of memory slices of type X to allocate | 
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| 16 | * \param failure message which is printed if the allocation fails | 
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| 17 | * \return pointer to the allocated memory range, will be NULL if a failure occurred | 
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| 18 | */ | 
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| 19 | template <> char* Malloc<char>(size_t size, const char* output) | 
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| 20 | { | 
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| 21 | char* buffer = NULL; | 
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| 22 | buffer = (char*) malloc(sizeof(char) * (size + 1)); | 
|---|
| 23 | for (size_t i = size; i--;) | 
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| 24 | buffer[i] = (i % 2 == 0) ? 'p': 'c'; | 
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| 25 | buffer[size] = '\0'; | 
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| 26 |  | 
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| 27 | if (buffer != NULL) { | 
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| 28 | //MemoryUsageObserver::getInstance()->addMemory(buffer, size); | 
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| 29 | } else { | 
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| 30 | Log() << Verbose(0) << "Malloc for datatype " << typeid(char).name() | 
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| 31 | << " failed - pointer is NULL: " << output << endl; | 
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| 32 | } | 
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| 33 |  | 
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| 34 | return buffer; | 
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| 35 | }; | 
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| 36 |  | 
|---|
       
      
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