- Molecuilder-devel

[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules created. v1.4.9-4-gb618fd3
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been created at b618fd3708b8333749937ec3b3292deb7b55754c (commit) - Log ----------------------------------------------------------------- commit b618fd3708b8333749937ec3b3292deb7b55754c Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Thu Nov 6 00:22:55 2014 +0100 GLMoleculeObject_molecule display tesselated surface in m_visible case. commit e658f1476c231eb0bfaed2af32df3d60ef6eee91 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 23:00:40 2014 +0100 GLMoleculeObject have m_visible, settable in QtMoleculeList. - is connected via QtMainWindow an GLWorldView, GLWorldScene. - i.e. molecule's atoms and bond display can now be switched on and off. commit d5eea2183811d1e7905ba2f05253516661f33d58 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 20:19:42 2014 +0100 GLMoleculeObject_atoms and .._bonds are now children of .._molecule. - GLMoleculeObject::initialize() is now virtual. - .._molecule is now draw()ing its children, i.e. initialize() of .._molecule calls in turn those of .._atom and .._bond. Similarly with draw. commit 15c75f81c6cdda2f09bf5dfdbf24c513d58ada80 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 21:49:45 2014 +0100 molecule has a lastchangedatom member variable now. - FIX: molecule::getBoundingSphere() did not check for no atoms. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules deleted. v1.4.9-4-g91b2c42
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been deleted was 91b2c42948cabfff1a186a4a33c1c2fe44dc060d ----------------------------------------------------------------------- 91b2c42948cabfff1a186a4a33c1c2fe44dc060d GLMoleculeObject_molecule display tesselated surface in m_visible case. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules created. v1.4.9-4-g91b2c42
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been created at 91b2c42948cabfff1a186a4a33c1c2fe44dc060d (commit) - Log ----------------------------------------------------------------- commit 91b2c42948cabfff1a186a4a33c1c2fe44dc060d Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Thu Nov 6 00:22:55 2014 +0100 GLMoleculeObject_molecule display tesselated surface in m_visible case. commit e658f1476c231eb0bfaed2af32df3d60ef6eee91 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 23:00:40 2014 +0100 GLMoleculeObject have m_visible, settable in QtMoleculeList. - is connected via QtMainWindow an GLWorldView, GLWorldScene. - i.e. molecule's atoms and bond display can now be switched on and off. commit d5eea2183811d1e7905ba2f05253516661f33d58 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 20:19:42 2014 +0100 GLMoleculeObject_atoms and .._bonds are now children of .._molecule. - GLMoleculeObject::initialize() is now virtual. - .._molecule is now draw()ing its children, i.e. initialize() of .._molecule calls in turn those of .._atom and .._bond. Similarly with draw. commit 15c75f81c6cdda2f09bf5dfdbf24c513d58ada80 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 21:49:45 2014 +0100 molecule has a lastchangedatom member variable now. - FIX: molecule::getBoundingSphere() did not check for no atoms. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules deleted. v1.4.9-4-g6d69194
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been deleted was 6d69194389989eefa21753b168d7b1bcc61d60ef ----------------------------------------------------------------------- 6d69194389989eefa21753b168d7b1bcc61d60ef GLMoleculeObject_molecule display tesselated surface in m_visible case. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules created. v1.4.9-4-g6d69194
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been created at 6d69194389989eefa21753b168d7b1bcc61d60ef (commit) - Log ----------------------------------------------------------------- commit 6d69194389989eefa21753b168d7b1bcc61d60ef Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Thu Nov 6 00:22:55 2014 +0100 GLMoleculeObject_molecule display tesselated surface in m_visible case. commit e658f1476c231eb0bfaed2af32df3d60ef6eee91 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 23:00:40 2014 +0100 GLMoleculeObject have m_visible, settable in QtMoleculeList. - is connected via QtMainWindow an GLWorldView, GLWorldScene. - i.e. molecule's atoms and bond display can now be switched on and off. commit d5eea2183811d1e7905ba2f05253516661f33d58 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 20:19:42 2014 +0100 GLMoleculeObject_atoms and .._bonds are now children of .._molecule. - GLMoleculeObject::initialize() is now virtual. - .._molecule is now draw()ing its children, i.e. initialize() of .._molecule calls in turn those of .._atom and .._bond. Similarly with draw. commit 15c75f81c6cdda2f09bf5dfdbf24c513d58ada80 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 21:49:45 2014 +0100 molecule has a lastchangedatom member variable now. - FIX: molecule::getBoundingSphere() did not check for no atoms. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules deleted. v1.4.9-2-gaa90cfe
by git＠ins.uni-bonn.de 06 Nov '14

06 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been deleted was aa90cfeaece06a3b6a4150da841301b8182b72c1 ----------------------------------------------------------------------- aa90cfeaece06a3b6a4150da841301b8182b72c1 molecule has a lastchangedatom member variable now. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_TesselatedLargeMolecules created. v1.4.9-2-gaa90cfe
by git＠ins.uni-bonn.de 05 Nov '14

05 Nov '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_TesselatedLargeMolecules has been created at aa90cfeaece06a3b6a4150da841301b8182b72c1 (commit) - Log ----------------------------------------------------------------- commit aa90cfeaece06a3b6a4150da841301b8182b72c1 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 21:49:45 2014 +0100 molecule has a lastchangedatom member variable now. - FIX: molecule::getBoundingSphere() did not check for no atoms. commit 1caf8cd24f58bd6f5f6c4571ee60c800c93ea993 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Wed Nov 5 20:19:42 2014 +0100 GLMoleculeObject_atoms and .._bonds are now children of .._molecule. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch Fix_VMGForces created. v1.4.9-15-g30bff67
by git＠ins.uni-bonn.de 28 Oct '14

28 Oct '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, Fix_VMGForces has been created at 30bff67aa3428b5502ae8a9a116a176be12a5572 (commit) - Log ----------------------------------------------------------------- commit 30bff67aa3428b5502ae8a9a116a176be12a5572 Author: Frederik Heber <heber(a)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(a)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(a)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(a)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(a)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(a)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(a)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(a)ins.uni-bonn.de> Date: Fri Oct 24 19:49:08 2014 +0200 tempcommit: Fixes to InterfaceVMGJob. commit 48efe779baefa7303b2d6478f91585da471e2b2e Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Fri Oct 24 19:37:21 2014 +0200 Added new SetValues FragmentForces. commit d16a3ccd3112252652ee21663b63528d5c216823 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Fri Oct 24 19:36:38 2014 +0200 tempcommit: Merge with 940da75c commit e28a70c22648ae28dce0acbf4b507bbb99b7bba9 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Fri Oct 24 19:34:31 2014 +0200 tempcommit: Merge with d302c57b commit 7ba727725051002d1b7602f8fdc9f567f13c4a4d Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Thu Oct 23 19:09:06 2014 +0200 tempcommit: Fix. Merge with d302c57b commit 6e0506ff9f4acaada53ea1a545ee688456c4be4b Author: Frederik Heber <heber(a)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(a)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(a)ins.uni-bonn.de> Date: Thu Mar 20 18:30:19 2014 +0100 Added extraction of long-range forces from VMGData's array f. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch Fix_VMGForces deleted. v1.4.9-15-g080a424
by git＠ins.uni-bonn.de 28 Oct '14

28 Oct '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, Fix_VMGForces has been deleted was 080a424203e0ebca556daa66aeee341639f7c857 ----------------------------------------------------------------------- 080a424203e0ebca556daa66aeee341639f7c857 tempcommit: Some changes to InterfaceVMGJob on force summation. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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[SCM] MoleCuilder branch GUI_smallerchanges created. v1.4.8-22-g107bfd9
by git＠ins.uni-bonn.de 26 Oct '14

26 Oct '14

This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The branch, GUI_smallerchanges has been created at 107bfd9a3f982894a7922552138617bab4d117b7 (commit) - Log ----------------------------------------------------------------- commit 107bfd9a3f982894a7922552138617bab4d117b7 Author: Frederik Heber <heber(a)ins.uni-bonn.de> Date: Fri Oct 17 15:41:21 2014 +0200 Increased timer interval in QtStatusBar to 4secs. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder

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