Commit from mjohnston

2008-04-01 14:03 CEST

Use special memory zone for lookup table. Calculates first radialPoint after cutoff. Decreased grid size slightly. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdGBSWTermIntegrationMethods.m	1.6	>>>	1.7

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Commit from mjohnston

2008-04-01 14:09 CEST

Workaround for current inability to record components of solvation energy. The term logs the components itself every output steps. This is a temporary solution. Added deallocing of lookupZone to dealloc. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdunSmoothedGBTerm.m	1.25	>>>	1.26

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Commit from mjohnston

2008-04-01 14:06 CEST

Added radii for enzymix residue HIE. Module File name Revision

	Adun	Kernel/AdunKernel/Resources/GBSWData/PBBornRadii.plist	1.2	>>>	1.3

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Commit from mjohnston

2008-04-01 14:11 CEST

Manually inlined Atomic Volume Exclusion function in VEF2. Minor change to atom derivative. Check for central atom moved to earlier in loop. Module File name Revision

	Adun	Kernel/Base/AdVolumeFunctions.c	1.13	>>>	1.14

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Commit from mjohnston

2008-04-01 14:06 CEST

Added lookupZone ivar. Module File name Revision

	Adun	Kernel/AdunKernel/Headers/AdunKernel/AdunSmoothedGBTerm.h	1.17	>>>	1.18

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Commit from mjohnston

2008-04-01 14:07 CEST

Minor change. Rearranged some lines. Module File name Revision

	Adun	Kernel/Base/AdGeneralizedBornFunctions.c	1.17	>>>	1.18

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Commit from mjohnston

2008-04-01 16:57 CEST

Changed to use floor instead of round in grid search. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdunGrid.m	1.14	>>>	1.15
	Adun	Kernel/AdunKernel/Headers/AdunKernel/AdunGrid.h	1.12	>>>	1.13

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Commit from mjohnston

2008-04-01 17:11 CEST

Updated Born radii calculation. Takes advantage of fact that an atom overlaps all integration closer than its inner radius. Added private inline version of volume exclusion function. Changed interactingAtoms array in radii derivatives method to be an array of bools. Fixed derivative cutoff - self derivative was not being cut correctly. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdGBSWTermBornRadiiMethods.m	1.9	>>>	1.10

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Commit from mjohnston

2008-04-01 17:16 CEST

Fix radii calc. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdFrameworkFunctions.m	1.22	>>>	1.23

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Commit from mjohnston

2008-04-01 17:33 CEST

Update log output when no optimised radii are found. This will happen for all heterogens. Module File name Revision

	Adun	Kernel/AdunKernel/Framework/AdGBSWTermBornRadiiMethods.m	1.10	>>>	1.11

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