Opened 8 years ago

Closed 8 years ago

#321 closed defect (fixed)

GA stats modifications needed

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


In the GA stats calculations, we need the following additions:

  1. the GA stats text file should be included in the report, and eventually also in the database. Please include that as you are integrating the report features into the database
  1. in cases where a value is repeated many times without changes in each monte carlo iteration, no statistics are generated for buckets that bracket such solutes. This is OK, as long as the actual parameters are reported for the accumulated value. Right now, in the Summary section, only molecular weight, frictional ratio and partial concentration are reported. We need all parameters to be shown, including sedimentation coefficient (s20W), diffusion coefficient (D20W), partial concentration, frictional ratio and molecular weight.
  1. In the same case of repeated values, you are calling the values "Average...". These aren't averages. An average implies a standard deviation is available. These are single values. Just call them the same as you do in cases where there is a spread of values, except, leave the confidence interval off (there is none). Example:

Solute 1:
Molecular weight: 1.4369e+04
Sedimentation Coeff.: 1.1323e-12
Diffusion Coeff.: 2.2576e-06
Frictional Ratio, f/f0: 1.0003e+00
Total Concentration: 3.2159e-02

Change History (6)

comment:1 Changed 8 years ago by gegorbet

  • Status changed from new to assigned

The non-spread case is done - just as in US2 - for solutes-per-bucket less than 3. Each value actually is an average when the solute count is 2. In US3, it is a simple average; in US2, it is a weighted average. Should I do different prints depending on count==1 or count==2? In the count==2 case, should it be a weighted average?

comment:2 Changed 8 years ago by demeler

We always need the weighted average, not the straight average, that is misleading, of course none of this applies to the case where all values are the same, in which case only the value itself needs to be reported.

comment:3 Changed 8 years ago by gegorbet

  • Keywords review added

A ga_stats report is written to reports and picked up by us_reporter. The improvements to report lines have been made.

This ticket is review-ready.

comment:4 Changed 8 years ago by demeler

Yes, almost there. I would just make the text consistent for both cases, and then I would change the wording a bit, and format the style.

Right now, I get:

Solute 1:

This solute bin does not have sufficient points to

calculate meaningful statistics.

Molecular Weight: 6105.91
Sedimentation Coefficient: 3.36952e-13
Diffusion Coefficient: 1.58193e-06
Frictional Ratio: 1.89895
Concentration: 0.505862

Solute 2:
Molecular weight: 1.4369e+04 (1.4125e+04, 1.4942e+04)
Sedimentation Coeff.: 1.1323e-12 (1.1290e-12, 1.1351e-12)
Diffusion Coeff.: 2.2576e-06 (2.1723e-06, 2.2944e-06)
Frictional Ratio, f/f0: 1.0003e+00 (9.8910e-01, 1.0261e+00)
Total Concentration: 3.2159e-02

I would like to see:

Solute 1: (no extra line here)
This solute bin does not have sufficient points to
calculate meaningful statistics. (no leading space at the beginning)
Molecular weight: 6105.91 (weight is not capitalized)
Sedimentation coeff.: 3.36952e-13 (coefficient is not abbreviated and not capitalized)
Diffusion coeff.: 1.58193e-06
Frictional ratio: 1.89895 (ratio is not capitalized)
Partial concentration: 0.505862 (call it partial concentration, concentration is not capitalized, all numbers are left aligned)

Solute 2:
Molecular weight: 1.4369e+04 (1.4125e+04, 1.4942e+04) (weight is not capitalized)
Sedimentation coeff.: 1.1323e-12 (1.1290e-12, 1.1351e-12) (coeff is not capitalized)
Diffusion coeff.: 2.2576e-06 (2.1723e-06, 2.2944e-06) (coeff is not capitalized)
Frictional ratio: 1.0003e+00 (9.8910e-01, 1.0261e+00) (ratio is not capitalized, f/f0 is deleted since it is repetitive)
Partial concentration: 3.2159e-02 (Total is changed to partial, and concentration is not capitalized)

If there is only 1 solute, you should call it total concentration, since there is no partial concentration

comment:5 Changed 8 years ago by gegorbet

Additional report refinements were made. Again, review-ready.

comment:6 Changed 8 years ago by demeler

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