Changeset 18ed8c for src


Ignore:
Timestamp:
Jul 13, 2014, 7:41:15 AM (11 years ago)
Author:
Frederik Heber <heber@…>
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:
d6a7b9
Parents:
2e584e
git-author:
Frederik Heber <heber@…> (07/07/14 20:43:47)
git-committer:
Frederik Heber <heber@…> (07/13/14 07:41:15)
Message:

All HAVE_VMG also check for HAVE_JOBMARKET.

Location:
src
Files:
7 edited

Legend:

Unmodified
Added
Removed

  • src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp

    r2e584e r18ed8c  
    6363#include "Descriptors/AtomIdDescriptor.hpp"
    6464#include "Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp"
    65 #include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
    6665#include "Fragmentation/Summation/Containers/FragmentationResultContainer.hpp"
    6766#include "Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp"
    … …  
    7877#include "Fragmentation/Summation/writeIndexedTable.hpp"
    7978#include "Fragmentation/Summation/writeTable.hpp"
    80 #ifdef HAVE_VMG
     79#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
     80#include "Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp"
    8181#include "Fragmentation/Summation/Containers/VMGData.hpp"
    8282#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
    … …  
    232232
    233233
     234#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    234235/** Print long range energy from received results.
    235236 *
    … …  
    261262  }
    262263}
     264#endif
    263265
    264266void appendToHomologies(
    265267    const FragmentationShortRangeResults &shortrangeresults,
     268#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    266269    const FragmentationLongRangeResults &longrangeresults,
     270#endif
    267271    const bool storeGrids
    268272    )
    … …  
    311315    // only store sampled grids if desired
    312316    if (storeGrids) {
     317#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    313318      // obtain charge distribution
    314319      std::map<IndexSet::ptr, std::pair< MPQCDataGridMap_t, MPQCDataGridMap_t> >::const_iterator chargeiter
    … …  
    338343//          ++iter)
    339344//        *iter -= offset;
     345#else
     346      ELOG(1, "Long-range information in homology desired but long-range analysis capability not compiled in.");
     347#endif
    340348    }
    341349    values.insert( std::make_pair( graph, value) );
    … …  
    362370          << ", associated energy " << iter->second.energy;
    363371      if (iter->second.containsGrids)
     372#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    364373        output  << ", and sampled grid integral " << iter->second.charge_distribution.integral();
     374#else
     375        output << ", and there are sampled grids but capability not compiled in";
     376#endif
    365377      output << ".";
    366378      LOG(2, output.str());
    … …  
    610622  }
    611623
    612 #ifdef HAVE_VMG
     624#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    613625  if (DoLongrange) {
    614626    if ( World::getInstance().getAllAtoms().size() == 0) {
    … …  
    651663  }
    652664#else
    653   if (DoLongrange)
     665  if (DoLongrange) {
    654666    ELOG(2, "File contains long-range information but long-range analysis capability not compiled in.");
     667  }
    655668
    656669  // append all keysets to homology file with short-range info only (without grids)
    657   {
    658     std::map<JobId_t, VMGData> longrangeData;
    659     FragmentationLongRangeResults longrangeresults(
    660         shortrangedata,longrangeData,keysets, forcekeysets);
    661     appendToHomologies(shortrangeresults, longrangeresults, false);
    662   }
     670  appendToHomologies(shortrangeresults, false);
    663671#endif
    664672

  • src/Actions/FragmentationAction/FragmentationAutomationAction.cpp

    r2e584e r18ed8c  
    7272#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    7373#include "Fragmentation/KeySetsContainer.hpp"
    74 #ifdef HAVE_VMG
     74#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    7575#include "Fragmentation/Automation/VMGDebugGridFragmentController.hpp"
    7676#include "Fragmentation/Automation/VMGFragmentController.hpp"
    … …  
    184184#endif
    185185
    186 #ifdef HAVE_VMG
     186#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    187187  if (params.DoLongrange.get()) {
    188188  if ( World::getInstance().getAllAtoms().size() == 0) {

  • src/Fragmentation/Automation/Makefile.am

    r2e584e r18ed8c  
    1010        Fragmentation/Automation/MPQCFragmentController.cpp \
    1111        Fragmentation/Automation/SpecificFragmentController.cpp
    12 endif
    1312
    1413if CONDVMG
    … …  
    1615        Fragmentation/Automation/VMGDebugGridFragmentController.cpp \
    1716        Fragmentation/Automation/VMGFragmentController.cpp
     17endif
     18
    1819endif
    1920
    … …  
    2930        Fragmentation/Automation/SpecificFragmentController.hpp \
    3031        Fragmentation/Automation/SpecificFragmentController_ReceiveResultContainer_impl.hpp
    31 endif
    3232       
    3333if CONDVMG
    … …  
    3535        Fragmentation/Automation/VMGDebugGridFragmentController.hpp \
    3636        Fragmentation/Automation/VMGFragmentController.hpp
     37endif
    3738endif
    3839

  • src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp

    r2e584e r18ed8c  
    4141#include "CodePatterns/Singleton_impl.hpp"
    4242
    43 #ifdef HAVE_VMG
     43#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    4444void FragmentationResultContainer::addFullResults(
    4545    const KeySetsContainer &_keysets,
    … …  
    5151  OBSERVE;
    5252  ASSERT( ResultsType == BothRanges,
    53       "FragmentationResultContainer::getLongRangeResults() - mixing full and short range is not in the cards.");
     53      "FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
    5454  ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),
    5555      "FragmentationResultContainer::addFullResults() - keysets ("
    … …  
    8080  OBSERVE;
    8181  ASSERT( (ResultsType == ShortRangeOnly) || (keysets.KeySets.empty()) ,
    82       "FragmentationResultContainer::getLongRangeResults() - mixing full and short range is not in the cards.");
     82      "FragmentationResultContainer::addFullResults() - mixing full and short range is not in the cards.");
    8383  ASSERT( _keysets.KeySets.size() == _forcekeysets.KeySets.size(),
    8484      "FragmentationResultContainer::addFullResults() - keysets ("
    … …  
    104104}
    105105
    106 #ifdef HAVE_VMG
     106#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    107107const FragmentationResultContainer::longrangedata_t&
    108108FragmentationResultContainer::getLongRangeResults() const

  • src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp

    r2e584e r18ed8c  
    3636#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    3737#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
    38 #ifdef HAVE_VMG
     38#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    3939#include "Fragmentation/Summation/Containers/VMGData.hpp"
    4040#endif
    … …  
    6363  //!> typedef for short range data container
    6464  typedef std::map<JobId_t, MPQCData> shortrangedata_t;
    65 #ifdef HAVE_VMG
     65#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    6666  //!> typedef for long range data container
    6767  typedef std::map<JobId_t, VMGData> longrangedata_t;
    6868#endif
    6969
    70 #ifdef HAVE_VMG
     70#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    7171  /** Adds a a set of both short and long range results.
    7272   *
    … …  
    128128    shortrangedata.clear();
    129129    summedshortrange.clear();
    130 #ifdef HAVE_VMG
     130#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    131131    longrangedata.clear();
    132132#endif
    … …  
    139139  const shortrangedata_t& getShortRangeResults() const  { return shortrangedata; }
    140140  const FragmentationShortRangeResults::summedshortrange_t& getShortRangeSummedResults() const  { return summedshortrange; }
    141 #ifdef HAVE_VMG
     141#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    142142  const longrangedata_t& getLongRangeResults() const;
    143143#endif
    … …  
    162162  FragmentationShortRangeResults::summedshortrange_t summedshortrange;
    163163
    164 #ifdef HAVE_VMG
     164#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    165165  //!> container for all long-range results
    166166  std::map<JobId_t, VMGData> longrangedata;
    … …  
    181181    if (version > 1)
    182182      ar & summedshortrange;
    183 #ifdef HAVE_VMG
     183#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    184184    ar & longrangedata;
    185185#endif
    … …  
    196196    if (version > 1)
    197197      ar & summedshortrange;
    198 #ifdef HAVE_VMG
     198#if defined(HAVE_JOBMARKET) && defined(HAVE_VMG)
    199199    ar & longrangedata;
    200200#endif

  • src/Fragmentation/Summation/Containers/Makefile.am

    r2e584e r18ed8c  
    55        Fragmentation/Summation/Containers/createMatrixNrLookup.cpp \
    66        Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp \
    7         Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp \
    87        Fragmentation/Summation/Containers/FragmentationResultContainer.cpp \
    98        Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp \
    109        Fragmentation/Summation/Containers/MPQCData.cpp
    11        
     10
     11if CONDJOBMARKET       
    1212if CONDVMG
    1313FRAGMENTATIONCONTAINERSOURCE += \
     14        Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp \
    1415        Fragmentation/Summation/Containers/VMGData.cpp
     16endif
    1517endif
    1618
    … …  
    1921        Fragmentation/Summation/Containers/extractJobIds.hpp \
    2022        Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp \
    21         Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp \
    2223        Fragmentation/Summation/Containers/FragmentationResultContainer.hpp \
    2324        Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp \
    … …  
    2627        Fragmentation/Summation/Containers/MPQCDataMap.hpp \
    2728        Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp
    28        
     29
     30if CONDJOBMARKET       
    2931if CONDVMG
    3032FRAGMENTATIONCONTAINERHEADER += \
     33        Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp \
    3134        Fragmentation/Summation/Containers/VMGData.hpp \
    3235        Fragmentation/Summation/Containers/VMGDataFused.hpp \
    3336        Fragmentation/Summation/Containers/VMGDataMap.hpp \
    3437        Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp
     38endif
    3539endif
    3640

  • src/Jobs/Makefile.am

    r2e584e r18ed8c  
    33
    44JOBSSOURCE =
    5 if  CONDJOBMARKET
     5if CONDJOBMARKET
    66else
    77JOBSSOURCE += \
    … …  
    1414        Jobs/MPQCCommandJob.cpp \
    1515        Jobs/MPQCJob.cpp
     16if CONDJOBMARKET
    1617if CONDVMG
    1718JOBSSOURCE += \
    … …  
    2122        Jobs/VMGJob.cpp \
    2223        Jobs/WindowGrid_converter.cpp
     24endif
    2325endif
    2426
    … …  
    3840        Jobs/MPQCJob.hpp \
    3941        Jobs/MPQCJob_binding.hpp
     42if CONDJOBMARKET
    4043if CONDVMG
    4144JOBSHEADER += \
    … …  
    4750        Jobs/VMGJob_binding.hpp \
    4851        Jobs/WindowGrid_converter.hpp
     52endif
    4953endif
    5054
    … …  
    6670libMolecuilderJobs_la_LIBADD = \
    6771  libMolecuilderFragmentationSummation.la
     72if CONDJOBMARKET
    6873if CONDVMG
    6974libMolecuilderJobs_la_LIBADD += \
    7075  $(VMG_LIBS)
     76endif
    7177endif
    7278
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