Ignore:
Timestamp:
May 27, 2010, 10:46:54 AM (15 years ago)
Author:
Tillmann Crueger <crueger@…>
Branches:
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
Children:
1024cb
Parents:
8f215d (diff), 05a97c (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.
Message:

Merge branch 'MoleculeStartEndSwitch' into StructureRefactoring

Conflicts:

molecuilder/src/Helpers/Assert.cpp
molecuilder/src/Helpers/Assert.hpp
molecuilder/src/Legacy/oldmenu.cpp
molecuilder/src/Makefile.am
molecuilder/src/Patterns/Cacheable.hpp
molecuilder/src/Patterns/Observer.cpp
molecuilder/src/Patterns/Observer.hpp
molecuilder/src/analysis_correlation.cpp
molecuilder/src/boundary.cpp
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule.hpp
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/tesselation.cpp
molecuilder/src/unittests/AnalysisCorrelationToSurfaceUnitTest.cpp
molecuilder/src/unittests/ObserverTest.cpp
molecuilder/src/unittests/ObserverTest.hpp

File:
1 edited

Legend:

Unmodified
Added
Removed

  • src/molecule_template.hpp

    r8f215d ra7b761b  
    2424template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() ) const
    2525    {
    26   atom *Walker = start;
    27   while (Walker->next != end) {
    28     Walker = Walker->next;
    29     ((Walker->node)->*f)();
     26  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     27    (((*iter)->node)->*f)();
    3028  }
    3129};
    3230template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() const ) const
    3331    {
    34   atom *Walker = start;
    35   while (Walker->next != end) {
    36     Walker = Walker->next;
    37     ((Walker->node)->*f)();
     32  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     33    (((*iter)->node)->*f)();
    3834  }
    3935};
    … …  
    4137template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T), T t ) const
    4238{
    43   atom *Walker = start;
    44   while (Walker->next != end) {
    45     Walker = Walker->next;
    46     ((Walker->node)->*f)(t);
     39  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     40    (((*iter)->node)->*f)(t);
    4741  }
    4842};
    4943template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T) const, T t ) const
    5044{
    51   atom *Walker = start;
    52   while (Walker->next != end) {
    53     Walker = Walker->next;
    54     ((Walker->node)->*f)(t);
     45  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     46    (((*iter)->node)->*f)(t);
    5547  }
    5648};
    5749template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&), T &t ) const
    5850{
    59   atom *Walker = start;
    60   while (Walker->next != end) {
    61     Walker = Walker->next;
    62     ((Walker->node)->*f)(t);
     51  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     52    (((*iter)->node)->*f)(t);
    6353  }
    6454};
    6555template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&) const, T &t ) const
    6656{
    67   atom *Walker = start;
    68   while (Walker->next != end) {
    69     Walker = Walker->next;
    70     ((Walker->node)->*f)(t);
     57  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     58    (((*iter)->node)->*f)(t);
    7159  }
    7260};
    … …  
    7462template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u ) const
    7563{
    76   atom *Walker = start;
    77   while (Walker->next != end) {
    78     Walker = Walker->next;
    79     ((Walker->node)->*f)(t, u);
     64  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     65    (((*iter)->node)->*f)(t, u);
    8066  }
    8167};
    8268template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U) const, T t, U u ) const
    8369{
    84   atom *Walker = start;
    85   while (Walker->next != end) {
    86     Walker = Walker->next;
    87     ((Walker->node)->*f)(t, u);
     70  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     71    (((*iter)->node)->*f)(t, u);
    8872  }
    8973};
    … …  
    9175template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v) const
    9276{
    93   atom *Walker = start;
    94   while (Walker->next != end) {
    95     Walker = Walker->next;
    96     ((Walker->node)->*f)(t, u, v);
     77  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     78    (((*iter)->node)->*f)(t, u, v);
    9779  }
    9880};
    9981template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V) const, T t, U u, V v) const
    10082{
    101   atom *Walker = start;
    102   while (Walker->next != end) {
    103     Walker = Walker->next;
    104     ((Walker->node)->*f)(t, u, v);
     83  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     84    (((*iter)->node)->*f)(t, u, v);
    10585  }
    10686};
    … …  
    11292{
    11393  res result = 0;
    114   atom *Walker = start;
    115   while (Walker->next != end) {
    116     Walker = Walker->next;
    117     result += (Walker->*f)();
     94  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     95    result += ((*iter)->*f)();
    11896  }
    11997  return result;
    … …  
    122100{
    123101  res result = 0;
    124   atom *Walker = start;
    125   while (Walker->next != end) {
    126     Walker = Walker->next;
    127     result += (Walker->*f)();
     102  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     103    result += ((*iter)->*f)();
    128104  }
    129105  return result;
    … …  
    133109{
    134110  res result = 0;
    135   atom *Walker = start;
    136   while (Walker->next != end) {
    137     Walker = Walker->next;
    138     result += (Walker->*f)(t);
     111  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     112    result += ((*iter)->*f)(t);
    139113  }
    140114  return result;
    … …  
    143117{
    144118  res result = 0;
    145   atom *Walker = start;
    146   while (Walker->next != end) {
    147     Walker = Walker->next;
    148     result += (Walker->*f)(t);
     119  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     120    result += ((*iter)->*f)(t);
    149121  }
    150122  return result;
    … …  
    157129template <typename res> void molecule::ActWithEachAtom( res (molecule::*f)(atom *)) const
    158130{
    159   atom *Walker = start;
    160   while (Walker->next != end) {
    161     Walker = Walker->next;
    162     (*f)(Walker);
     131  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     132    (*f)((*iter));
    163133  }
    164134};
    165135template <typename res> void molecule::ActWithEachAtom( res (molecule::*f)(atom *) const) const
    166136{
    167   atom *Walker = start;
    168   while (Walker->next != end) {
    169     Walker = Walker->next;
    170     (*f)(Walker);
     137  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     138    (*f)((*iter));
    171139  }
    172140};
    … …  
    177145template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::*f)(atom *) , molecule *copy) const
    178146{
    179   atom *Walker = start;
    180   while (Walker->next != end) {
    181     Walker = Walker->next;
    182     (copy->*f)(Walker);
     147  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     148    (copy->*f)((*iter));
    183149  }
    184150};
    185151template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::*f)(atom *) const, molecule *copy) const
    186152{
    187   atom *Walker = start;
    188   while (Walker->next != end) {
    189     Walker = Walker->next;
    190     (copy->*f)(Walker);
     153  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     154    (copy->*f)((*iter));
    191155  }
    192156};
    … …  
    197161template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) () ) const
    198162{
    199   atom *Walker = start;
    200   while (Walker->next != end) {
    201     Walker = Walker->next;
    202     if ((Walker->*condition)())
    203       (copy->*f)(Walker);
     163  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     164    if (((*iter)->*condition)())
     165      (copy->*f)((*iter));
    204166  }
    205167};
    206168template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) () const ) const
    207169{
    208   atom *Walker = start;
    209   while (Walker->next != end) {
    210     Walker = Walker->next;
    211     if ((Walker->*condition)())
    212       (copy->*f)(Walker);
     170  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     171    if (((*iter)->*condition)())
     172      (copy->*f)((*iter));
    213173  }
    214174};
    215175template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const , molecule *copy, bool (atom::*condition) () ) const
    216176{
    217   atom *Walker = start;
    218   while (Walker->next != end) {
    219     Walker = Walker->next;
    220     if ((Walker->*condition)())
    221       (copy->*f)(Walker);
     177  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     178    if (((*iter)->*condition)())
     179      (copy->*f)((*iter));
    222180  }
    223181};
    224182template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) () const ) const
    225183{
    226   atom *Walker = start;
    227   while (Walker->next != end) {
    228     Walker = Walker->next;
    229     if ((Walker->*condition)())
    230       (copy->*f)(Walker);
     184  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     185    if (((*iter)->*condition)())
     186      (copy->*f)((*iter));
    231187  }
    232188};
    … …  
    234190template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T), T t ) const
    235191{
    236   atom *Walker = start;
    237   while (Walker->next != end) {
    238     Walker = Walker->next;
    239     if ((Walker->*condition)(t))
    240       (copy->*f)(Walker);
     192  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     193    if (((*iter)->*condition)(t))
     194      (copy->*f)((*iter));
    241195  }
    242196};
    243197template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T) const, T t ) const
    244198{
    245   atom *Walker = start;
    246   while (Walker->next != end) {
    247     Walker = Walker->next;
    248     if ((Walker->*condition)(t))
    249       (copy->*f)(Walker);
     199  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     200    if (((*iter)->*condition)(t))
     201      (copy->*f)((*iter));
    250202  }
    251203};
    252204template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T), T t ) const
    253205{
    254   atom *Walker = start;
    255   while (Walker->next != end) {
    256     Walker = Walker->next;
    257     if ((Walker->*condition)(t))
    258       (copy->*f)(Walker);
     206  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     207    if (((*iter)->*condition)(t))
     208      (copy->*f)((*iter));
    259209  }
    260210};
    261211template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T) const, T t ) const
    262212{
    263   atom *Walker = start;
    264   while (Walker->next != end) {
    265     Walker = Walker->next;
    266     if ((Walker->*condition)(t))
    267       (copy->*f)(Walker);
     213  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     214    if (((*iter)->*condition)(t))
     215      (copy->*f)((*iter));
    268216  }
    269217};
    … …  
    271219template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U), T t, U u ) const
    272220{
    273   atom *Walker = start;
    274   while (Walker->next != end) {
    275     Walker = Walker->next;
    276     if ((Walker->*condition)(t,u))
    277       (copy->*f)(Walker);
     221  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     222    if (((*iter)->*condition)(t,u))
     223      (copy->*f)((*iter));
    278224  }
    279225};
    280226template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U) const, T t, U u ) const
    281227{
    282   atom *Walker = start;
    283   while (Walker->next != end) {
    284     Walker = Walker->next;
    285     if ((Walker->*condition)(t,u))
    286       (copy->*f)(Walker);
     228  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     229    if (((*iter)->*condition)(t,u))
     230      (copy->*f)((*iter));
    287231  }
    288232};
    289233template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T, U), T t, U u ) const
    290234{
    291   atom *Walker = start;
    292   while (Walker->next != end) {
    293     Walker = Walker->next;
    294     if ((Walker->*condition)(t,u))
    295       (copy->*f)(Walker);
     235  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     236    if (((*iter)->*condition)(t,u))
     237      (copy->*f)((*iter));
    296238  }
    297239};
    298240template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T, U) const, T t, U u ) const
    299241{
    300   atom *Walker = start;
    301   while (Walker->next != end) {
    302     Walker = Walker->next;
    303     if ((Walker->*condition)(t,u))
    304       (copy->*f)(Walker);
     242  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     243    if (((*iter)->*condition)(t,u))
     244      (copy->*f)((*iter));
    305245  }
    306246};
    … …  
    308248template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U, V), T t, U u, V v ) const
    309249{
    310   atom *Walker = start;
    311   while (Walker->next != end) {
    312     Walker = Walker->next;
    313     if ((Walker->*condition)(t,u,v))
    314       (copy->*f)(Walker);
     250  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     251    if (((*iter)->*condition)(t,u,v))
     252      (copy->*f)((*iter));
    315253  }
    316254};
    317255template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) , molecule *copy, bool (atom::*condition) (T, U, V) const, T t, U u, V v ) const
    318256{
    319   atom *Walker = start;
    320   while (Walker->next != end) {
    321     Walker = Walker->next;
    322     if ((Walker->*condition)(t,u,v))
    323       (copy->*f)(Walker);
     257  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     258    if (((*iter)->*condition)(t,u,v))
     259      (copy->*f)((*iter));
    324260  }
    325261};
    326262template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T, U, V), T t, U u, V v ) const
    327263{
    328   atom *Walker = start;
    329   while (Walker->next != end) {
    330     Walker = Walker->next;
    331     if ((Walker->*condition)(t,u,v))
    332       (copy->*f)(Walker);
     264  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     265    if (((*iter)->*condition)(t,u,v))
     266      (copy->*f)((*iter));
    333267  }
    334268};
    335269template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::*f)(atom *) const, molecule *copy, bool (atom::*condition) (T, U, V) const, T t, U u, V v ) const
    336270{
    337   atom *Walker = start;
    338   while (Walker->next != end) {
    339     Walker = Walker->next;
    340     if ((Walker->*condition)(t,u,v))
    341       (copy->*f)(Walker);
     271  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     272    if (((*iter)->*condition)(t,u,v))
     273      (copy->*f)((*iter));
    342274  }
    343275};
    … …  
    348280template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)()) const
    349281{
    350   atom *Walker = start;
    351   while (Walker->next != end) {
    352     Walker = Walker->next;
    353     (Walker->*f)();
     282  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     283    ((*iter)->*f)();
    354284  }
    355285};
    356286template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)() const) const
    357287{
    358   atom *Walker = start;
    359   while (Walker->next != end) {
    360     Walker = Walker->next;
    361     (Walker->*f)();
     288  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     289    ((*iter)->*f)();
    362290  }
    363291};
    … …  
    365293template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T), T t ) const
    366294{
    367   atom *Walker = start;
    368   while (Walker->next != end) {
    369     Walker = Walker->next;
    370     (Walker->*f)(t);
     295  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     296    ((*iter)->*f)(t);
    371297  }
    372298};
    373299template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T) const, T t ) const
    374300{
    375   atom *Walker = start;
    376   while (Walker->next != end) {
    377     Walker = Walker->next;
    378     (Walker->*f)(t);
     301  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     302    ((*iter)->*f)(t);
    379303  }
    380304};
    … …  
    382306template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U), T t, U u ) const
    383307{
    384   atom *Walker = start;
    385   while (Walker->next != end) {
    386     Walker = Walker->next;
    387     (Walker->*f)(t, u);
     308  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     309    ((*iter)->*f)(t, u);
    388310  }
    389311};
    390312template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U) const, T t, U u ) const
    391313{
    392   atom *Walker = start;
    393   while (Walker->next != end) {
    394     Walker = Walker->next;
    395     (Walker->*f)(t, u);
     314  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     315    ((*iter)->*f)(t, u);
    396316  }
    397317};
    … …  
    399319template <typename res, typename typ, typename T, typename U, typename V> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V), T t, U u, V v) const
    400320{
    401   atom *Walker = start;
    402   while (Walker->next != end) {
    403     Walker = Walker->next;
    404     (Walker->*f)(t, u, v);
     321  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     322    ((*iter)->*f)(t, u, v);
    405323  }
    406324};
    407325template <typename res, typename typ, typename T, typename U, typename V> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V) const, T t, U u, V v) const
    408326{
    409   atom *Walker = start;
    410   while (Walker->next != end) {
    411     Walker = Walker->next;
    412     (Walker->*f)(t, u, v);
     327  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     328    ((*iter)->*f)(t, u, v);
    413329  }
    414330};
    … …  
    416332template <typename res, typename typ, typename T, typename U, typename V, typename W> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V, W), T t, U u, V v, W w) const
    417333{
    418   atom *Walker = start;
    419   while (Walker->next != end) {
    420     Walker = Walker->next;
    421     (Walker->*f)(t, u, v, w);
     334  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     335    ((*iter)->*f)(t, u, v, w);
    422336  }
    423337};
    424338template <typename res, typename typ, typename T, typename U, typename V, typename W> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V, W) const, T t, U u, V v, W w) const
    425339{
    426   atom *Walker = start;
    427   while (Walker->next != end) {
    428     Walker = Walker->next;
    429     (Walker->*f)(t, u, v, w);
     340  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     341    ((*iter)->*f)(t, u, v, w);
    430342  }
    431343};
    … …  
    436348template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, void (*Setor)(T *, T *) ) const
    437349{
    438   atom *Walker = start;
    439350  int inc = 1;
    440   while (Walker->next != end) {
    441     Walker = Walker->next;
    442     (*Setor) (&array[(Walker->*index)], &inc);
     351  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     352    (*Setor) (&array[((*iter)->*index)], &inc);
    443353  }
    444354};
    445355template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, void (*Setor)(T *, T *), T value ) const
    446356{
    447   atom *Walker = start;
    448   while (Walker->next != end) {
    449     Walker = Walker->next;
    450     (*Setor) (&array[(Walker->*index)], &value);
     357  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     358    (*Setor) (&array[((*iter)->*index)], &value);
    451359  }
    452360};
    453361template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, void (*Setor)(T *, T *), T *value ) const
    454362{
    455   atom *Walker = start;
    456   while (Walker->next != end) {
    457     Walker = Walker->next;
    458     (*Setor) (&array[(Walker->*index)], value);
     363  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     364    (*Setor) (&array[((*iter)->*index)], value);
    459365  }
    460366};
    … …  
    462368template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *) ) const
    463369{
    464   atom *Walker = start;
    465370  int inc = 1;
    466   while (Walker->next != end) {
    467     Walker = Walker->next;
    468     (*Setor) (&array[(Walker->type->*index)], &inc);
     371  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     372    (*Setor) (&array[((*iter)->type->*index)], &inc);
    469373  }
    470374};
    471375template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *), T value ) const
    472376{
    473   atom *Walker = start;
    474   while (Walker->next != end) {
    475     Walker = Walker->next;
    476     (*Setor) (&array[(Walker->type->*index)], &value);
     377  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     378    (*Setor) (&array[((*iter)->type->*index)], &value);
    477379  }
    478380};
    479381template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int element::*index, void (*Setor)(T *, T *), T *value ) const
    480382{
    481   atom *Walker = start;
    482   while (Walker->next != end) {
    483     Walker = Walker->next;
    484     (*Setor) (&array[(Walker->type->*index)], value);
     383  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     384    (*Setor) (&array[((*iter)->type->*index)], value);
    485385  }
    486386};
    … …  
    488388template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &), typ atom::*value ) const
    489389{
    490   atom *Walker = start;
    491   while (Walker->next != end) {
    492     Walker = Walker->next;
    493     array[(Walker->*index)] = (Walker->*Setor) (Walker->*value);
     390  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     391    array[((*iter)->*index)] = ((*iter)->*Setor) ((*iter)->*value);
    494392  }
    495393};
    496394template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &) const, typ atom::*value ) const
    497395{
    498   atom *Walker = start;
    499   while (Walker->next != end) {
    500     Walker = Walker->next;
    501     array[(Walker->*index)] = (Walker->*Setor) (Walker->*value);
     396  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     397    array[((*iter)->*index)] = ((*iter)->*Setor) ((*iter)->*value);
    502398  }
    503399};
    504400template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &), typ &vect ) const
    505401{
    506   atom *Walker = start;
    507   while (Walker->next != end) {
    508     Walker = Walker->next;
    509     array[(Walker->*index)] = (Walker->*Setor) (vect);
     402  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     403    array[((*iter)->*index)] = ((*iter)->*Setor) (vect);
    510404  }
    511405};
    512406template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T *array, int ParticleInfo::*index, T (atom::*Setor)(typ &) const, typ &vect ) const
    513407{
    514   atom *Walker = start;
    515   while (Walker->next != end) {
    516     Walker = Walker->next;
    517     array[(Walker->*index)] = (Walker->*Setor) (vect);
     408  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     409    array[((*iter)->*index)] = ((*iter)->*Setor) (vect);
    518410  }
    519411};
    520412template <typename T, typename typ, typename typ2> void molecule::SetAtomValueToIndexedArray ( T *array, int typ::*index, T typ2::*value ) const
    521413{
    522   atom *Walker = start;
    523   while (Walker->next != end) {
    524     Walker = Walker->next;
    525     Walker->*value = array[(Walker->*index)];
    526     //Log() << Verbose(2) << *Walker << " gets " << (Walker->*value); << endl;
     414  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     415    (*iter)->*value = array[((*iter)->*index)];
     416    //Log() << Verbose(2) << *(*iter) << " gets " << ((*iter)->*value); << endl;
    527417  }
    528418};
    … …  
    530420template <typename T, typename typ> void molecule::SetAtomValueToValue ( T value, T typ::*ptr ) const
    531421{
    532   atom *Walker = start;
    533   while (Walker->next != end) {
    534     Walker = Walker->next;
    535     Walker->*ptr = value;
    536     //Log() << Verbose(2) << *Walker << " gets " << (Walker->*ptr) << endl;
     422  for (molecule::const_iterator iter = begin(); iter != end(); ++iter) {
     423    (*iter)->*ptr = value;
     424    //Log() << Verbose(2) << *(*iter) << " gets " << ((*iter)->*ptr) << endl;
    537425  }
    538426};
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