| 1 | molecuilder (1.5.4-1) UNRELEASED; urgency=low
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| 2 |
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| 3 | * initial code for allowing charge grids for long-range calculations to work
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| 4 | independently for fragments.
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| 5 | * fixes to SaturateBond, now properly working by using full
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| 6 | SphericalPointDistribution and combinatorial matching to present bonds.
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| 7 | * fragment results can now be parsed and save in extra action, not bound to
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| 8 | fragmentationautomation oder analysefragmentresults.
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| 9 | * fixed fragmentation on subset of atoms.
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| 10 | * QtFragmentList now supports proper sorting.
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| 11 | * logview in GUI may be disabled by configure-switch.
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| 12 | * fitted partial charges are now stored using save/parse-particle-parameters.
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| 13 | * introduced implicit charges.
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| 14 | * fragmentation-automation fails when server is not/no longer accessible.
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| 15 | * fit-partial-charges fits to currently selected atoms and creates unique
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| 16 | particles.
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| 17 | * removed parse-tremolo-potentials as is superceded by
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| 18 | parse-particle-parameters.
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| 19 |
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| 20 | -- Frederik Heber <heber@molecuilder.com> Fri, 30 Sep 2016 17:45:24 +0200
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| 21 |
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| 22 | molecuilder (1.5.3-1) UNRELEASED; urgency=low
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| 23 |
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| 24 | * QtGui now crashes only in 1-2% of all regression tests (new record).
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| 25 | * we copy all information regarding visual entities and regaring the
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| 26 | displayed lists via QtObserved... instances or via central ..Observer
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| 27 | entities.
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| 28 |
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| 29 | -- Frederik Heber <heber@molecuilder.com> Sun, 25 Apr 2016 09:11:24 +0200
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| 30 |
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| 31 | molecuilder (1.5.2-1) UNRELEASED; urgency=low
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| 32 |
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| 33 | * Introduced QtObservedInstanceBoard as clean interface between World and QtGui.
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| 34 | * Bugfix to FillRegularGrid.
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| 35 | * FitParticleCharge -> FitPartialCharge.
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| 36 |
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| 37 | -- Frederik Heber <heber@molecuilder.com> Sun, 03 Mar 2016 13:48:57 +0100
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| 38 |
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| 39 | molecuilder (1.5.1-1) UNRELEASED; urgency=low
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| 40 |
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| 41 | * Incorporated libcodepatterns rename and other fixes for debian packaging.
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| 42 | * More efficient bounding box in molecule, effectively O(log N).
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| 43 | * Enhanced hbond distances with more values and consolidated from
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| 44 | optimization calculations.
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| 45 | * VMG forces now are also working for the long-range part.
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| 46 | * Interdistance now combines couples of fragments till a given order.
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| 47 | * Smearing of electronic charge distributions greatly improves electronic
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| 48 | long-range component.
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| 49 |
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| 50 | -- Frederik Heber <heber@molecuilder.com> Sun, 06 Feb 2016 23:16:00 +0100
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| 51 |
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| 52 | molecuilder (1.5.0-1) UNRELEASED; urgency=low
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| 53 |
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| 54 | * Initial Release.
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| 55 | * This is my first Debian package.
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| 56 |
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| 57 | -- Frederik Heber <heber@molecuilder.com> Sun, 09 Aug 2015 21:37:00 +0100
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