search

criosx / molgroups

Composition space modeling for scattering data analysis
MIT License
2 stars 0 forks source link

Protein fit tools and objects #56

Closed hoogerheide closed 1 year ago

hoogerheide commented 1 year ago

This PR contains a number of enhancements to, and bug fixes for, the protein objects available in molgroups.mol.

ProteinBox -- a Box2Err that allows for H and D nSLDs as well as volume fraction specification. TetheredBoxDouble -- a Box2Err constrained to lie between two fixed points in space (useful for composite objects where the fixed points might move around) ContinuousEulerMissingResdiues -- a composite object containing a ContinuousEuler object and any number of missing residues represented by TetheredBoxDouble and thus tethered to the z-positions of the residues to which they are attached.

BLMProteinComplex and Hermite also have a few bug fixes with the volume calculations and the recalculate flag, and ContinuousEuler.pdbto8col has a bug fix.

hoogerheide commented 1 year ago

molstat conflict can be ignored. It's a one-line change which I will make in the scattertools repo

criosx commented 1 year ago

Sounds good. Thanks a lot for the commits.

-- Frank Heinrich e-mail: @.***

Carnegie Mellon University Physics Department Pittsburgh PA 15213

NIST Center for Neutron Research 100 Bureau Drive Gaithersburg MD 20899 - 6102 phone: ++1 301 975 4507 fax: ++1 301 921 9847

On Jun 2, 2023, at 4:09 PM, David P. Hoogerheide @.***> wrote:

molstat conflict can be ignored. It's a one-line change which I will make in the scattertools repo

— Reply to this email directly, view it on GitHub https://github.com/criosx/molgroups/pull/56#issuecomment-1574258762, or unsubscribe https://github.com/notifications/unsubscribe-auth/ACNKEAYGMWHXBBGD7DLZRO3XJJB6ZANCNFSM6AAAAAAYYXVTUM. You are receiving this because you are subscribed to this thread.