[Molecuilder-devel] [SCM] MoleCuilder branch Fix_VMGForces created. v1.4.9-15-g30bff67

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The branch, Fix_VMGForces has been created
        at  30bff67aa3428b5502ae8a9a116a176be12a5572 (commit)

- Log -----------------------------------------------------------------
commit 30bff67aa3428b5502ae8a9a116a176be12a5572
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Oct 26 00:01:51 2014 +0200

    tempcommit: Some changes to InterfaceVMGJob on force summation.
    
    - added some debug output.

commit 354da21f4a522a1ae6d997961f3a85fafbd7b5d3
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Oct 26 00:00:30 2014 +0200

    MPQCData now also uses FragmentForces (instead of typedef forcevector).
    
    - required small changes to MPQCCommandJob due to changed typedef.

commit aa6e95a3c0d7f5e1411fd1763fcdd29df7f5e95d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sun Oct 26 00:00:05 2014 +0200

    tempcommit: Removed += and -= operators again from FragmentForces.

commit 8b4b9679e5f127dfb10da1f1bfde79e89f877c68
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat Oct 25 23:56:32 2014 +0200

    Again changes to obtain correct longrange forces.
    
    - renamed particle_forces -> forces to make it consistent with MPQCData_Fused.
    - MPQCData_Fused and VMGData_Fused are structs and no longer namespace as the
      latter cannot serve as template arguments.
    - split off forces in VMGData into VMGDataForceMap_t and VMGDataForceVector_t.
    - changed ConvertMPQCDataToForceMap() into template function
      ConvertDataToForceMap(), working also on VMGDataForceMap_t.
    - this required changes in FragmentationShortRangeResults.
    - FragmentationLongRangeResults now also converts the longrange forces
      correctly.
    - AnalyseFragmentResults now prints also a ..VMGForces.dat file.

commit 001ff0e359be41e9130809c0b1b3acb4483165df
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat Oct 25 12:49:02 2014 +0200

    Split off sampled_potential im VMGDataMap_t into separate fusion container.
    
    - this should correct the output in ..._VMGEnergy.dat

commit 72c797595c5e794f89a48a37bca44c1f7834f850
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat Oct 25 09:56:46 2014 +0200

    tempcommit: FragmentForces was missing in some parts.

commit 1d9591267e76f1e0ced09ce7f8c309c384007294
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Sat Oct 25 09:54:37 2014 +0200

    FIX: Shared libraries's Makefile.am rules are now consistent.
    
    - pkgconfig is just given once (in src/Makefile.am).
    - all have version information, including now pyMoleCuilder.so.

commit 307f15aa52220dace3dc7f00c0ad7699e70cd2c2
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 24 19:49:08 2014 +0200

    tempcommit: Fixes to InterfaceVMGJob.

commit 48efe779baefa7303b2d6478f91585da471e2b2e
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 24 19:37:21 2014 +0200

    Added new SetValues FragmentForces.

commit d16a3ccd3112252652ee21663b63528d5c216823
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 24 19:36:38 2014 +0200

    tempcommit: Merge with 940da75c

commit e28a70c22648ae28dce0acbf4b507bbb99b7bba9
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 24 19:34:31 2014 +0200

    tempcommit: Merge with d302c57b

commit 7ba727725051002d1b7602f8fdc9f567f13c4a4d
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Thu Oct 23 19:09:06 2014 +0200

    tempcommit: Fix. Merge with d302c57b

commit 6e0506ff9f4acaada53ea1a545ee688456c4be4b
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Fri Oct 17 19:29:19 2014 +0200

    FIX: Picking maximum axis length in ExportGraph_ToJobs for MPQCJob.
    
    - note that so far domains needs to be cubic.

commit d302c57b6c1c3d75803d9a2b0ad332dd5c11a911
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Thu Mar 20 18:31:42 2014 +0100

    Added particle_forces entity to VMGData.
    
    - needs to get filled yet.

commit 940da75c02ac96c8907eed986c8467a38fccea32
Author: Frederik Heber <heber at ins.uni-bonn.de>
Date:   Thu Mar 20 18:30:19 2014 +0100

    Added extraction of long-range forces from VMGData's array f.

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