Opened 7 years ago

Closed 7 years ago

#373 closed enhancement (fixed)

mixed vbar/s discretizations in custom grid methods

Reported by: demeler Owned by: gegorbet
Priority: normal Milestone: future
Component: ultrascan3 Version:
Keywords: review Cc:


The custom grid method should support an arbitrary number of subgrids, each subgrid with its own vbar assigned to the solutes of this subgrid. This in effect provides a means to fit multiple solutes with different vbars once their approximate s/D range is known. The 2DSA fitting method importing such a custom grid will have to assign each solute with its own specific vbar. By setting individual vbar values for each solute, the method is ultimately general and applicable to any custom grid. Errors should only be flagged if solutes have s-values that fall between -0.1 and +0.1 S (due to solvent densities similar to the 1/vbar value), or simply excluded from the model during model creation. Only grids that fall entirely within this unreasonable solute range should be flagged as an error.

Change History (2)

comment:1 Changed 7 years ago by gegorbet

  • Keywords review added
  • Status changed from new to assigned
  • Type changed from defect to enhancement

This enhancement has been implemented both in local and back-end libraries. The us_grid_editor application no longer flags different vbars for different subgrids as an error. The us_solve_sim library routine for custom grids allows a different vbar for each component.

This ticket is review-ready.

comment:2 Changed 7 years ago by demeler

  • Resolution set to fixed
  • Status changed from assigned to closed

Ran both local and remote and got correct answers. This ticket is fixed.

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