Code

New experimental autoimage mode#1119

Code

Merged

drroe merged 29 commits intoAmber-MD:masterAmber-MD/cpptraj:masterfrom drroe:autoimage.byvecdrroe/cpptraj:autoimage.byvecCopy head branch name to clipboardDec 6, 2024

+87,590-18

Commits

Commits on Nov 8, 2024

• Start preparing for new autoimage method

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  e59c4f5

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• Add mode variable

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  109a7e8

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• Try to implement algorithm which looks at the original orientation of a

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• Actually image the fixed unit if needed

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• Convert back to Cartesian

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• Wrap mobile molecules

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• Hide some debug info

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Commits on Nov 15, 2024

• Add converttofrac command for converting coordinates to fractional space

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• For testing a new imaged distance calc

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• Action to test speed of distance calculations

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• Test out a new imaging routine that tries to only look for images that

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Commits on Nov 18, 2024

• Create a version of the distance calc that takes wrapped fractional

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• Do the 'familiar' truncated octahedron wrapping.

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• Add some code doc

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• Hide debug

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• Hide converttofrac

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• Note that converttofrac is only for debug

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• Note that 'moveanchor' can still be active for mode byvec for the first

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• Add a description for 'mode byvec' in help.

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• Clean up help text

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  9f131da

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• Fix up help text

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• Add missing manual entry for moveanchor keyword of autoiamge. Add manual

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• 6.29.8. Revision bump for addition of 'mode byvec' keyword to autoimage.

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Commits on Dec 6, 2024

• Merge branch 'master' into autoimage.byvec

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  32bc263

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• Add autoimage mode byvec test

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• Add warning that mode byvec still needs more testing

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  81c8196

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• Revision bump for experimental autoimage mode byvec

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  3a7532e

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• Revert to 6.29.8. Forgot I already bumped the revision

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• 6.29.9. 6.29.8 was PR Amber-MD#1116

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