Changeset fbf143 for src/Fragmentation


Ignore:
Timestamp:
Apr 15, 2013, 6:13:22 PM (13 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, Candidate_v1.7.0, Candidate_v1.7.1, 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:
a3427f
Parents:
8e84fe
git-author:
Frederik Heber <heber@…> (04/10/13 16:11:13)
git-committer:
Frederik Heber <heber@…> (04/15/13 18:13:22)
Message:

Placed Containers, Converter, and SetValues as subfolders into Summation.

  • also libMolecuilderFragmentationSummation is now a shared library, easing linkage to libMolecuilderJobs, and contains all of the three convenience libraries.
  • libMolecuilderFragmentationSetValues is now again convenience, as contained in ..Summation which in turn is shared.
  • KeySetsContainer right now is the link between lib..Summation and lib.. Fragmentation. Hence, we had to extract the module and change it into a shared library, as it is required by libMolecuilderJobs through ..Summation but also by ..Fragmentation that heavily relies on this container.
  • moved parseKeySetFile down into Fragmentation folder to KeySetsContainer, it is also contained in new shared library libMolecuilderFragmentation_ KeySetsContainer.
Location:
src/Fragmentation
Files:
1 added
1 deleted
14 edited
49 moved

Legend:

Unmodified
Added
Removed

  • src/Fragmentation/Automation/FragmentJobQueue.cpp

    r8e84fe rfbf143  
    4545
    4646#include "Box.hpp"
    47 #include "Fragmentation/Containers/parseKeySetFile.hpp"
     47#include "Fragmentation/parseKeySetFile.hpp"
    4848#include "Helpers/defs.hpp"
    4949#include "Jobs/MPQCJob.hpp"

  • src/Fragmentation/Automation/FragmentJobQueue.hpp

    r8e84fe rfbf143  
    2121
    2222#include "Fragmentation/KeySetsContainer.hpp"
    23 #include "Fragmentation/Containers/parseKeySetFile.hpp"
     23#include "Fragmentation/parseKeySetFile.hpp"
    2424#include "Jobs/MPQCJob.hpp"
    2525

  • src/Fragmentation/Automation/MPQCFragmentController.hpp

    r8e84fe rfbf143  
    2525#include "JobMarket/types.hpp"
    2626
    27 #include "Fragmentation/Containers/MPQCData.hpp"
     27#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    2828
    2929/** This class uses SpecificFragmentController with functions to add specificly

  • src/Fragmentation/Automation/VMGDebugGridFragmentController.hpp

    r8e84fe rfbf143  
    2323#include "JobMarket/types.hpp"
    2424
    25 #include "Fragmentation/SetValues/Fragment.hpp"
    26 #include "Fragmentation/SetValues/SamplingGrid.hpp"
    27 #include "Fragmentation/Containers/MPQCData.hpp"
    28 #include "Fragmentation/Containers/VMGData.hpp"
     25#include "Fragmentation/Summation/SetValues/Fragment.hpp"
     26#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
     27#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     28#include "Fragmentation/Summation/Containers/VMGData.hpp"
    2929
    3030/** This class uses SpecificFragmentController with functions to add specificly

  • src/Fragmentation/Automation/VMGFragmentController.hpp

    r8e84fe rfbf143  
    2222#include "JobMarket/types.hpp"
    2323
    24 #include "Fragmentation/Containers/MPQCData.hpp"
    25 #include "Fragmentation/Containers/VMGData.hpp"
    26 #include "Fragmentation/SetValues/Fragment.hpp"
    27 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     24#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     25#include "Fragmentation/Summation/Containers/VMGData.hpp"
     26#include "Fragmentation/Summation/SetValues/Fragment.hpp"
     27#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    2828
    2929/** This class uses SpecificFragmentController with functions to add specificly

  • src/Fragmentation/Homology/HomologyContainer.hpp

    r8e84fe rfbf143  
    2626
    2727#include "Fragmentation/Homology/HomologyGraph.hpp"
    28 #include "Fragmentation/SetValues/Fragment.hpp"
     28#include "Fragmentation/Summation/SetValues/Fragment.hpp"
    2929
    3030class HomologyContainerTest;

  • src/Fragmentation/Homology/unittests/stubs/FragmentStub.cpp

    r8e84fe rfbf143  
    4242#include "CodePatterns/MemDebug.hpp"
    4343
    44 #include "Fragmentation/SetValues/Fragment.hpp"
     44#include "Fragmentation/Summation/SetValues/Fragment.hpp"
    4545
    4646#include <iostream>

  • src/Fragmentation/Makefile.am

    r8e84fe rfbf143  
    2121        Fragmentation/HessianMatrix.cpp \
    2222        Fragmentation/KeySet.cpp \
    23         Fragmentation/KeySetsContainer.cpp \
    2423        Fragmentation/MatrixContainer.cpp \
    2524        Fragmentation/PowerSetGenerator.cpp \
    … …  
    5049        Fragmentation/HydrogenSaturation_enum.hpp \
    5150        Fragmentation/KeySet.hpp \
    52         Fragmentation/KeySetsContainer.hpp \
    5351        Fragmentation/MatrixContainer.hpp \
    5452        Fragmentation/Mask.hpp \
    … …  
    6563endif
    6664
     65lib_LTLIBRARIES += \
     66        libMolecuilderFragmentation_KeysetsContainer.la
    6767noinst_LTLIBRARIES += \
    6868        libMolecuilderFragmentation.la \
    … …  
    7070        libMolecuilderFragmentation_getFromKeysetStub.la
    7171libMolecuilderFragmentation_la_includedir = $(includedir)/MoleCuilder/Fragmentation/
     72libMolecuilderFragmentation_KeysetsContainer_la_includedir = $(includedir)/MoleCuilder/Fragmentation/
    7273libMolecuilderFragmentation_getFromKeyset_la_includedir = $(includedir)/MoleCuilder/Fragmentation/
    7374libMolecuilderFragmentation_getFromKeysetStub_la_includedir = $(includedir)/MoleCuilder/Fragmentation/
    7475libMolecuilderFragmentation_la_CPPFLAGS = $(AM_CPPFLAGS)
    7576libMolecuilderFragmentation_la_LDFLAGS = $(AM_LDFLAGS)
     77libMolecuilderFragmentation_KeysetsContainer_la_LIBADD = \
     78        $(CodePatterns_LIBS)
    7679libMolecuilderFragmentation_la_LIBADD =
    7780if CONDJOBMARKET
    … …  
    8285
    8386nobase_libMolecuilderFragmentation_la_include_HEADERS = ${FRAGMENTATIONHEADER}
     87nobase_libMolecuilderFragmentation_KeysetsContainer_la_include_HEADERS = \
     88        Fragmentation/KeySetsContainer.hpp \
     89        Fragmentation/parseKeySetFile.hpp
    8490
    8591## Define the source file list for the "libexample-@MOLECUILDER_API_VERSION@.la"
    … …  
    9298## which are already listed elsewhere in a _HEADERS variable assignment.
    9399libMolecuilderFragmentation_la_SOURCES = ${FRAGMENTATIONSOURCE}
     100libMolecuilderFragmentation_KeysetsContainer_la_SOURCES = \
     101        Fragmentation/KeySetsContainer.cpp \
     102        Fragmentation/parseKeySetFile.cpp
    94103libMolecuilderFragmentation_getFromKeyset_la_SOURCES = \
    95104        Fragmentation/Homology/HomologyGraph_getFromKeyset.cpp
    … …  
    100109## library file (.so).  The library ABI version is defined in configure.ac, so
    101110## that all version information is kept in one place.
    102 #libMolecuilderFragmentation_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
     111libMolecuilderFragmentation_KeysetsContainer_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
    103112
    104113## The generated configuration header is installed in its own subdirectory of
    … …  
    113122## configuration header file is generated at configure time and should not be
    114123## shipped with the source tarball.
    115 #libMolecuilderFragmentation_libincludedir = $(libdir)/MoleCuilder/include
    116 #nodist_libMolecuilderFragmentation_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
     124libMolecuilderFragmentation_KeysetsContainer_libincludedir = $(libdir)/MoleCuilder/include
     125nodist_libMolecuilderFragmentation_KeysetsContainer_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
    117126
    118127## Install the generated pkg-config file (.pc) into the expected location for

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

    r8e84fe rfbf143  
    4646
    4747#include "Fragmentation/KeySetsContainer.hpp"
    48 #include "Fragmentation/Containers/createMatrixNrLookup.hpp"
    49 #include "Fragmentation/Containers/extractJobIds.hpp"
    50 #include "Fragmentation/Containers/parseKeySetFile.hpp"
     48#include "Fragmentation/parseKeySetFile.hpp"
     49#include "Fragmentation/Summation/Containers/createMatrixNrLookup.hpp"
     50#include "Fragmentation/Summation/Containers/extractJobIds.hpp"
    5151#include "Fragmentation/Summation/IndexSetContainer.hpp"
    5252#include "Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp"

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

    r8e84fe rfbf143  
    2424#endif
    2525
    26 #include "Fragmentation/Containers/MPQCData.hpp"
    27 #include "Fragmentation/Containers/MPQCDataMap.hpp"
    28 #include "Fragmentation/SetValues/Fragment.hpp"
    29 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     26#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     27#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
     28#include "Fragmentation/Summation/SetValues/Fragment.hpp"
     29#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    3030#include "Fragmentation/Summation/IndexSet.hpp"
    3131

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

    r8e84fe rfbf143  
    4646
    4747#include "Fragmentation/KeySetsContainer.hpp"
    48 #include "Fragmentation/Converter/DataConverter.hpp"
    49 #include "Fragmentation/Containers/createMatrixNrLookup.hpp"
    50 #include "Fragmentation/Containers/extractJobIds.hpp"
    51 #include "Fragmentation/Containers/parseKeySetFile.hpp"
     48#include "Fragmentation/parseKeySetFile.hpp"
     49#include "Fragmentation/Summation/Converter/DataConverter.hpp"
     50#include "Fragmentation/Summation/Containers/createMatrixNrLookup.hpp"
     51#include "Fragmentation/Summation/Containers/extractJobIds.hpp"
    5252#include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
    5353#include "Fragmentation/Summation/IndexSetContainer.hpp"

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

    r8e84fe rfbf143  
    2929#include "Fragmentation/Summation/SubsetMap.hpp"
    3030
    31 #include "Fragmentation/Containers/MPQCData.hpp"
    32 #include "Fragmentation/Containers/MPQCDataMap.hpp"
    33 #include "Fragmentation/Containers/VMGData.hpp"
    34 #include "Fragmentation/Containers/VMGDataMap.hpp"
    35 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     31#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     32#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
     33#include "Fragmentation/Summation/Containers/VMGData.hpp"
     34#include "Fragmentation/Summation/Containers/VMGDataMap.hpp"
     35#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    3636
    3737/** FragmentationLongRangeResults contains the summed up results per level resulting

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

    r8e84fe rfbf143  
    4646
    4747#include "Fragmentation/KeySetsContainer.hpp"
    48 #include "Fragmentation/Converter/DataConverter.hpp"
    49 #include "Fragmentation/Containers/createMatrixNrLookup.hpp"
    50 #include "Fragmentation/Containers/extractJobIds.hpp"
    51 #include "Fragmentation/Containers/parseKeySetFile.hpp"
     48#include "Fragmentation/parseKeySetFile.hpp"
     49#include "Fragmentation/Summation/Converter/DataConverter.hpp"
     50#include "Fragmentation/Summation/Containers/createMatrixNrLookup.hpp"
     51#include "Fragmentation/Summation/Containers/extractJobIds.hpp"
    5252#include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
    5353#include "Fragmentation/Summation/IndexSetContainer.hpp"

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

    r8e84fe rfbf143  
    2929#include "Fragmentation/Summation/SubsetMap.hpp"
    3030
    31 #include "Fragmentation/Containers/MPQCData.hpp"
    32 #include "Fragmentation/Containers/MPQCDataMap.hpp"
     31#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     32#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
    3333
    3434/** FragmentationShortRangeResults contains the summed up results per level resulting

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

    r8e84fe rfbf143  
    2020#include <vector>
    2121
    22 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     22#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    2323
    2424class MPQCCommandJob;

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

    r8e84fe rfbf143  
    1717#include <boost/mpl/list.hpp>
    1818
    19 #include "Fragmentation/Containers/MPQCDataFused.hpp"
     19#include "Fragmentation/Summation/Containers/MPQCDataFused.hpp"
    2020
    2121class Fragment;

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

    r8e84fe rfbf143  
    33
    44FRAGMENTATIONCONTAINERSOURCE = \
    5         Fragmentation/Containers/createMatrixNrLookup.cpp \
    6         Fragmentation/Containers/FragmentationChargeDensity.cpp \
    7         Fragmentation/Containers/FragmentationLongRangeResults.cpp \
    8         Fragmentation/Containers/FragmentationShortRangeResults.cpp \
    9         Fragmentation/Containers/MPQCData.cpp \
    10         Fragmentation/Containers/parseKeySetFile.cpp
     5        Fragmentation/Summation/Containers/createMatrixNrLookup.cpp \
     6        Fragmentation/Summation/Containers/FragmentationChargeDensity.cpp \
     7        Fragmentation/Summation/Containers/FragmentationLongRangeResults.cpp \
     8        Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp \
     9        Fragmentation/Summation/Containers/MPQCData.cpp
    1110       
    1211if CONDVMG
    1312FRAGMENTATIONCONTAINERSOURCE += \
    14         Fragmentation/Containers/VMGData.cpp
     13        Fragmentation/Summation/Containers/VMGData.cpp
    1514endif
    1615
    1716FRAGMENTATIONCONTAINERHEADER = \
    18         Fragmentation/Containers/createMatrixNrLookup.hpp \
    19         Fragmentation/Containers/extractJobIds.hpp \
    20         Fragmentation/Containers/FragmentationChargeDensity.hpp \
    21         Fragmentation/Containers/FragmentationLongRangeResults.hpp \
    22         Fragmentation/Containers/FragmentationShortRangeResults.hpp \
    23         Fragmentation/Containers/MPQCData.hpp \
    24         Fragmentation/Containers/MPQCDataFused.hpp \
    25         Fragmentation/Containers/MPQCDataMap.hpp \
    26         Fragmentation/Containers/MPQCData_printKeyNames.hpp \
    27         Fragmentation/Containers/parseKeySetFile.hpp
     17        Fragmentation/Summation/Containers/createMatrixNrLookup.hpp \
     18        Fragmentation/Summation/Containers/extractJobIds.hpp \
     19        Fragmentation/Summation/Containers/FragmentationChargeDensity.hpp \
     20        Fragmentation/Summation/Containers/FragmentationLongRangeResults.hpp \
     21        Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp \
     22        Fragmentation/Summation/Containers/MPQCData.hpp \
     23        Fragmentation/Summation/Containers/MPQCDataFused.hpp \
     24        Fragmentation/Summation/Containers/MPQCDataMap.hpp \
     25        Fragmentation/Summation/Containers/MPQCData_printKeyNames.hpp
    2826       
    2927if CONDVMG
    3028FRAGMENTATIONCONTAINERHEADER += \
    31         Fragmentation/Containers/VMGData.hpp \
    32         Fragmentation/Containers/VMGDataFused.hpp \
    33         Fragmentation/Containers/VMGDataMap.hpp \
    34         Fragmentation/Containers/VMGData_printKeyNames.hpp
     29        Fragmentation/Summation/Containers/VMGData.hpp \
     30        Fragmentation/Summation/Containers/VMGDataFused.hpp \
     31        Fragmentation/Summation/Containers/VMGDataMap.hpp \
     32        Fragmentation/Summation/Containers/VMGData_printKeyNames.hpp
    3533endif
    3634
    3735noinst_LTLIBRARIES += libMolecuilderFragmentationContainers.la
    38 libMolecuilderFragmentationContainers_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Containers/
     36libMolecuilderFragmentationContainers_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Summation/Containers/
    3937libMolecuilderFragmentationContainers_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS} $(JobMarket_CFLAGS)
    4038libMolecuilderFragmentationContainers_la_LDFLAGS = -ldl ${BOOST_LDFLAGS}
    4139libMolecuilderFragmentationContainers_la_LIBADD = \
     40  libMolecuilderHelpers.la \
    4241        ${CodePatterns_LIBS}
    4342

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

    r8e84fe rfbf143  
    2222#include <vector>
    2323
    24 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     24#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    2525
    2626/** This struct contains all returned data from an VMGJob

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

    r8e84fe rfbf143  
    1818#include <boost/mpl/list.hpp>
    1919
    20 #include "Fragmentation/Containers/VMGDataFused.hpp"
     20#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
    2121
    2222class SamplingGrid;

  • src/Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp

    r8e84fe rfbf143  
    4646#include "MPQCDataUnitTest.hpp"
    4747
    48 #include "Fragmentation/Containers/MPQCData.hpp"
     48#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    4949
    5050#include "CodePatterns/Assert.hpp"

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

    r8e84fe rfbf143  
    33
    44FRAGMENTATIONCONTAINERTESTSSOURCES = \
    5   ../Fragmentation/Containers/unittests/MPQCDataUnitTest.cpp
     5  ../Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp
    66 
    77FRAGMENTATIONCONTAINERTESTSHEADERS = \
    8   ../Fragmentation/Containers/unittests/MPQCDataUnitTest.hpp
     8  ../Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.hpp
    99
    1010FRAGMENTATIONCONTAINERTESTS = \
    … …  
    1717
    1818FRAGMENTATIONCONTAINERLIBS = \
    19   ../libMolecuilderFragmentationContainers.la \
    20         ../libMolecuilderFragmentationSetValues.la \
     19  ../libMolecuilderFragmentationSummation.la \
    2120  $(BOOST_SERIALIZATION_LDFLAGS) $(BOOST_SERIALIZATION_LIBS) \
    2221  $(BOOST_THREAD_LDFLAGS) $(BOOST_THREAD_LIBS) \
    … …  
    2726MPQCDataUnitTest_CPPFLAGS = ${BOOST_CPPFLAGS} $(CPPUNIT_CFLAGS) ${CodePatterns_CFLAGS}
    2827MPQCDataUnitTest_SOURCES = $(top_srcdir)/src/unittests/UnitTestMain.cpp \
    29   ../Fragmentation/Containers/unittests/MPQCDataUnitTest.cpp \
    30   ../Fragmentation/Containers/unittests/MPQCDataUnitTest.hpp
     28  ../Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.cpp \
     29  ../Fragmentation/Summation/Containers/unittests/MPQCDataUnitTest.hpp
    3130MPQCDataUnitTest_LDADD = ${FRAGMENTATIONCONTAINERLIBS}
    3231

  • src/Fragmentation/Summation/Converter/DataConverter.hpp

    r8e84fe rfbf143  
    2727
    2828#include "Fragmentation/KeySetsContainer.hpp"
    29 #include "Fragmentation/SetValues/Histogram.hpp"
    30 #include "Fragmentation/SetValues/Fragment.hpp"
    31 #include "Fragmentation/SetValues/IndexedVectors.hpp"
     29#include "Fragmentation/Summation/SetValues/Histogram.hpp"
     30#include "Fragmentation/Summation/SetValues/Fragment.hpp"
     31#include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
    3232
    33 #include "Fragmentation/Containers/MPQCData.hpp"
    34 #include "Fragmentation/Containers/MPQCDataFused.hpp"
    35 #include "Fragmentation/Containers/MPQCDataMap.hpp"
     33#include "Fragmentation/Summation/Containers/MPQCData.hpp"
     34#include "Fragmentation/Summation/Containers/MPQCDataFused.hpp"
     35#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
    3636#ifdef HAVE_VMG
    37 #include "Fragmentation/Containers/VMGData.hpp"
    38 #include "Fragmentation/Containers/VMGDataFused.hpp"
    39 #include "Fragmentation/Containers/VMGDataMap.hpp"
     37#include "Fragmentation/Summation/Containers/VMGData.hpp"
     38#include "Fragmentation/Summation/Containers/VMGDataFused.hpp"
     39#include "Fragmentation/Summation/Containers/VMGDataMap.hpp"
    4040#endif
    4141

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

    r8e84fe rfbf143  
    55
    66FRAGMENTATIONCONVERTERHEADER = \
    7         Fragmentation/Converter/DataConverter.hpp
     7        Fragmentation/Summation/Converter/DataConverter.hpp
    88
    99
    1010noinst_LTLIBRARIES += libMolecuilderFragmentationConverter.la
    11 libMolecuilderFragmentationConverter_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Converter/
     11libMolecuilderFragmentationConverter_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Summation/Converter/
    1212libMolecuilderFragmentationConverter_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
    1313libMolecuilderFragmentationConverter_la_LDFLAGS = -ldl ${BOOST_LDFLAGS}

  • src/Fragmentation/Summation/Makefile.am

    r8e84fe rfbf143  
    3131
    3232
    33 noinst_LTLIBRARIES += libMolecuilderFragmentationSummation.la
     33lib_LTLIBRARIES += libMolecuilderFragmentationSummation.la
    3434libMolecuilderFragmentationSummation_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Summation/
    3535libMolecuilderFragmentationSummation_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
    3636libMolecuilderFragmentationSummation_la_LDFLAGS = -ldl ${BOOST_LDFLAGS}
    3737libMolecuilderFragmentationSummation_la_LIBADD = \
    38         ${CodePatterns_LIBS}
    39 
     38        libMolecuilderFragmentationContainers.la \
     39        libMolecuilderFragmentationSetValues.la \
     40        libMolecuilderFragmentationConverter.la \
     41        libMolecuilderFragmentation_KeysetsContainer.la \
     42        $(BOOST_SERIALIZATION_LIBS) \
     43  $(BOOST_SYSTEM_LIBS) \
     44        $(CodePatterns_LIBS)
    4045
    4146nobase_libMolecuilderFragmentationSummation_la_include_HEADERS = ${FRAGMENTATIONSUMMATIONHEADER}
    … …  
    5459## library file (.so).  The library ABI version is defined in configure.ac, so
    5560## that all version information is kept in one place.
    56 #libMolecuilderFragmentationSummation_la_LDFLAGS = -version-info $(MOLECUILDER_SO_VERSION)
     61libMolecuilderFragmentationSummation_la_LDFLAGS += -version-info $(MOLECUILDER_SO_VERSION)
    5762
    5863## The generated configuration header is installed in its own subdirectory of
    … …  
    6772## configuration header file is generated at configure time and should not be
    6873## shipped with the source tarball.
    69 #libMolecuilderFragmentationSummation_libincludedir = $(libdir)/MoleCuilder/include
    70 #nodist_libMolecuilderFragmentationSummation_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
     74libMolecuilderFragmentationSummation_libincludedir = $(libdir)/MoleCuilder/include
     75nodist_libMolecuilderFragmentationSummation_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
    7176
    7277## Install the generated pkg-config file (.pc) into the expected location for

  • src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp

    r8e84fe rfbf143  
    1919#include <vector>
    2020
    21 #include "Fragmentation/Converter/DataConverter.hpp"
     21#include "Fragmentation/Summation/Converter/DataConverter.hpp"
    2222#include "Fragmentation/Summation/AllLevelOrthogonalSummator.hpp"
    2323#include "Fragmentation/Summation/IndexSet.hpp"
    2424#include "Fragmentation/Summation/IndexSetContainer.hpp"
    2525
    26 #include "Fragmentation/Containers/MPQCData.hpp"
     26#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    2727
    2828#include <boost/mpl/for_each.hpp>

  • src/Fragmentation/Summation/OrthogonalSummator.hpp

    r8e84fe rfbf143  
    2222#include "Fragmentation/Summation/OrthogonalSummation.hpp"
    2323#include "Fragmentation/Summation/SetValue.hpp"
    24 #include "Fragmentation/Containers/MPQCDataMap.hpp"
     24#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
    2525
    2626/** OrthogonalSummator is a general class for making us of OrthogonalSummation.

  • src/Fragmentation/Summation/SetValues/IndexedVectors.cpp

    r8e84fe rfbf143  
    3535#include "CodePatterns/MemDebug.hpp"
    3636
    37 #include "Fragmentation/SetValues/IndexedVectors.hpp"
     37#include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
    3838
    3939#include <iostream>

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

    r8e84fe rfbf143  
    33
    44FRAGMENTATIONSETVALUESSOURCE = \
    5         Fragmentation/SetValues/Fragment.cpp \
    6         Fragmentation/SetValues/Histogram.cpp \
    7         Fragmentation/SetValues/IndexedVectors.cpp \
    8         Fragmentation/SetValues/SamplingGrid.cpp \
    9         Fragmentation/SetValues/SamplingGridProperties.cpp
     5        Fragmentation/Summation/SetValues/Fragment.cpp \
     6        Fragmentation/Summation/SetValues/Histogram.cpp \
     7        Fragmentation/Summation/SetValues/IndexedVectors.cpp \
     8        Fragmentation/Summation/SetValues/SamplingGrid.cpp \
     9        Fragmentation/Summation/SetValues/SamplingGridProperties.cpp
    1010
    1111FRAGMENTATIONSETVALUESHEADER = \
    12         Fragmentation/SetValues/Fragment.hpp \
    13         Fragmentation/SetValues/Histogram.hpp \
    14         Fragmentation/SetValues/IndexedVectors.hpp \
    15         Fragmentation/SetValues/SamplingGrid.hpp \
    16         Fragmentation/SetValues/SamplingGrid_inline.hpp \
    17         Fragmentation/SetValues/SamplingGridProperties.hpp
     12        Fragmentation/Summation/SetValues/Fragment.hpp \
     13        Fragmentation/Summation/SetValues/Histogram.hpp \
     14        Fragmentation/Summation/SetValues/IndexedVectors.hpp \
     15        Fragmentation/Summation/SetValues/SamplingGrid.hpp \
     16        Fragmentation/Summation/SetValues/SamplingGrid_inline.hpp \
     17        Fragmentation/Summation/SetValues/SamplingGridProperties.hpp
    1818
    19 lib_LTLIBRARIES += libMolecuilderFragmentationSetValues.la
    20 libMolecuilderFragmentationSetValues_la_includedir = $(includedir)/MoleCuilder/Fragmentation/SetValues/
     19noinst_LTLIBRARIES += libMolecuilderFragmentationSetValues.la
     20libMolecuilderFragmentationSetValues_la_includedir = $(includedir)/MoleCuilder/Fragmentation/Summation/SetValues/
    2121libMolecuilderFragmentationSetValues_la_CPPFLAGS = ${BOOST_CPPFLAGS} ${CodePatterns_CFLAGS}
    2222libMolecuilderFragmentationSetValues_la_LDFLAGS = -ldl ${BOOST_LDFLAGS}
    2323libMolecuilderFragmentationSetValues_la_LIBADD = \
    2424        ${CodePatterns_LIBS}
    25 
    2625
    2726nobase_libMolecuilderFragmentationSetValues_la_include_HEADERS = ${FRAGMENTATIONSETVALUESHEADER}
    … …  
    4039## library file (.so).  The library ABI version is defined in configure.ac, so
    4140## that all version information is kept in one place.
    42 libMolecuilderFragmentationSetValues_la_LDFLAGS += -version-info $(MOLECUILDER_SO_VERSION)
     41#libMolecuilderFragmentationSetValues_la_LDFLAGS += -version-info $(MOLECUILDER_SO_VERSION)
    4342
    4443## The generated configuration header is installed in its own subdirectory of
    … …  
    5352## configuration header file is generated at configure time and should not be
    5453## shipped with the source tarball.
    55 libMolecuilderFragmentationSetValues_libincludedir = $(libdir)/MoleCuilder/include
    56 nodist_libMolecuilderFragmentationSetValues_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
     54#libMolecuilderFragmentationSetValues_libincludedir = $(libdir)/MoleCuilder/include
     55#nodist_libMolecuilderFragmentationSetValues_libinclude_HEADERS = $(top_builddir)/libmolecuilder_config.h
    5756
    5857## Install the generated pkg-config file (.pc) into the expected location for

  • src/Fragmentation/Summation/SetValues/SamplingGrid.cpp

    r8e84fe rfbf143  
    4040#include "CodePatterns/MemDebug.hpp"
    4141
    42 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     42#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    4343
    4444#include <boost/bind.hpp>

  • src/Fragmentation/Summation/SetValues/SamplingGrid.hpp

    r8e84fe rfbf143  
    2121#include "boost/serialization/vector.hpp"
    2222
    23 #include "Fragmentation/SetValues/SamplingGridProperties.hpp"
     23#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
    2424
    2525class MPQCData;

  • src/Fragmentation/Summation/SetValues/SamplingGridProperties.cpp

    r8e84fe rfbf143  
    4040#include "CodePatterns/MemDebug.hpp"
    4141
    42 #include "Fragmentation/SetValues/SamplingGridProperties.hpp"
     42#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
    4343
    4444SamplingGridProperties::SamplingGridProperties(

  • src/Fragmentation/Summation/SetValues/unittests/FragmentUnitTest.hpp

    r8e84fe rfbf143  
    1717#include <cppunit/extensions/HelperMacros.h>
    1818
    19 #include "Fragmentation/SetValues/Fragment.hpp"
     19#include "Fragmentation/Summation/SetValues/Fragment.hpp"
    2020
    2121/********************************************** Test classes **************************************/

  • src/Fragmentation/Summation/SetValues/unittests/HistogramUnitTest.cpp

    r8e84fe rfbf143  
    3939#include <cppunit/ui/text/TestRunner.h>
    4040
    41 #include "Fragmentation/SetValues/Histogram.hpp"
     41#include "Fragmentation/Summation/SetValues/Histogram.hpp"
    4242
    4343#include "HistogramUnitTest.hpp"

  • src/Fragmentation/Summation/SetValues/unittests/IndexedVectorsUnitTest.hpp

    r8e84fe rfbf143  
    1717#include <cppunit/extensions/HelperMacros.h>
    1818
    19 #include "Fragmentation/SetValues/IndexedVectors.hpp"
     19#include "Fragmentation/Summation/SetValues/IndexedVectors.hpp"
    2020
    2121/********************************************** Test classes **************************************/

  • src/Fragmentation/Summation/SetValues/unittests/SamplingGridPropertiesUnitTest.hpp

    r8e84fe rfbf143  
    1717#include <cppunit/extensions/HelperMacros.h>
    1818
    19 #include "Fragmentation/SetValues/SamplingGridProperties.hpp"
     19#include "Fragmentation/Summation/SetValues/SamplingGridProperties.hpp"
    2020
    2121/********************************************** Test classes **************************************/

  • src/Fragmentation/Summation/SetValues/unittests/SamplingGridUnitTest.hpp

    r8e84fe rfbf143  
    1717#include <cppunit/extensions/HelperMacros.h>
    1818
    19 #include "Fragmentation/SetValues/SamplingGrid.hpp"
     19#include "Fragmentation/Summation/SetValues/SamplingGrid.hpp"
    2020
    2121/********************************************** Test classes **************************************/

  • src/Fragmentation/Summation/SumUpPerLevel.hpp

    r8e84fe rfbf143  
    1818#include <vector>
    1919
    20 #include "Fragmentation/Converter/DataConverter.hpp"
     20#include "Fragmentation/Summation/Converter/DataConverter.hpp"
    2121#include "Fragmentation/Summation/AllLevelSummator.hpp"
    2222#include "Fragmentation/Summation/IndexSet.hpp"
    2323#include "Fragmentation/Summation/IndexSetContainer.hpp"
    2424
    25 #include "Fragmentation/Containers/MPQCData.hpp"
     25#include "Fragmentation/Summation/Containers/MPQCData.hpp"
    2626
    2727#include <boost/mpl/for_each.hpp>

  • src/Fragmentation/Summation/Summator.hpp

    r8e84fe rfbf143  
    2222#include "Fragmentation/Summation/Summation.hpp"
    2323#include "Fragmentation/Summation/SetValue.hpp"
    24 #include "Fragmentation/Containers/MPQCDataMap.hpp"
     24#include "Fragmentation/Summation/Containers/MPQCDataMap.hpp"
    2525
    2626/** Summator is a general class for making us of Summation.

  • src/Fragmentation/unittests/Makefile.am

    r8e84fe rfbf143  
    2020FRAGMENTATIONLIBS = \
    2121        ../libMolecuilderFragmentation.la \
     22        ../libMolecuilderFragmentation_KeysetsContainer.la \
    2223        ../libMolecuilderHelpers.la \
    2324        ${CodePatterns_LIBS} \
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