Closed dsclassen closed 1 month ago
@jtdelmundo I'm looking at the output of pipeline_decision_tree.py
I am wondering if it might make more sense for the Python script to return your "sentences" rather than various lists and arrays e.g. chi_squares_of_regions
and then we would have to reassemble the values into sentences...
Comparing chi-squares of all multistates
[2.22, 2.22, 2.15, 2.14, 3.32, 2591.46, 2591.37]
The best chi-square is 2.22 (1 multi states)
Chi-square of 0.01 < q < 0.1: 1.84
Chi-square of 0.1 < q < 0.2: 2.5
Chi-square of 0.2 < q < 0.5: 2.25
Mean residuals of 0.01 < q < 0.1: -0.07
Mean residuals of 0.1 < q < 0.2: 0.1
Mean residuals of 0.2 < q < 0.5: -0.02
Experimental MW = 67.075, Model MW = 68.775
Overall chi-square = 2.22, Moderate fit
The chi-square is highest (2.5) in the region where (0.1 < q < 0.2).
The chi-square is also high (2) is in the region where 0.2 < q < 0.5.
The difference between the model MW (68.775) and the SAXS MW (67.075) is 2.5%, within acceptable error (< 10.0%)
The overall chi-square of this fit is 2.22. Moderate. You are getting there, so let's try to improve it.
Flexibility of elongated regions must be increased, but you are close to a good fit. Try adjusting the flexible regions in the const.inp file. Buffer subtraction problems may have also occured.
{
"mw_saxs": 67.08,
"mw_model": 68.78,
"mw_err": 0.0,
"overall_chi_square": 2.22,
"q_ranges": [
0.011985,
0.1,
0.2,
0.499587
],
"chi_squares_of_regions": [
1.84,
2.5,
2.25
],
"residuals_of_regions": [
-0.07,
0.098,
-0.017
],
"mw_feedback": "The difference between the model MW (68.775) and the SAXS MW (67.075) is 2.5%, within acceptable error (< 10.0%)",
"overall_chi_square_feedback": "The overall chi-square of this fit is 2.22. Moderate. You are getting there, so let's try to improve it.",
"highest_chi_square_report": "The chi-square is highest (2.5) in the region where (0.1 < q < 0.2).",
"second_highest_cs_report": "The chi-square is also high (2) is in the region where 0.2 < q < 0.5.",
"regional_chi_square_feedback": "Flexibility of elongated regions must be increased, but you are close to a good fit. Try adjusting the flexible regions in the const.inp file. Buffer subtraction problems may have also occured."
}
Ignore that comment above
Develop a new component to display results from
pipeline_decision_tree.py
The results from this Python script will be provided bybilbomd-backend
... somehow