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back to fit

 

The fitting procedure will store temporary best-fit parameters in the file ~tmppars.* (in the data directory, with the same extension as the data files) to allow restoring the analysis in case of a crash of the program. Sometimes, the cause of the crash is a floating parameter that does not influence the quality of the fit, and therefore can assume an unlimited number, causing the crash.  In this case, when reloading the data, the attempt to restore the fit will fail.  However, the tmppars file can be edited with the notepad, and the parameter with the very large number can be set to 1.000000

 

The following format for the ~tmppars file is used:

 

1) sedfit running or closed

2) component 1 exists?

3) component 1 concentration

4) component 1 float concentration?

5) component 1 diffusion coefficient/molar mass

6) component 1 float diffusion coefficient/molar mass?

7) component 1 sedimentation coefficient

8) component 1 float sedimentation coefficient?

9) component 1 not used

10) component 1 not used

11) component 2 exists?

12) component 2 concentration

13) component 2 float concentration?

14) component 2 diffusion coefficient/molar mass

15) component 2 float diffusion coefficient/molar mass?

16) component 2 sedimentation coefficient

17) component 2 float sedimentation coefficient?

18) component 2 not used

19) component 2 not used

20) component 3 exists?

21) component 3 concentration

22) component 3 float concentration?

23) component 3 diffusion coefficient

24) component 3 float diffusion coefficient/molar mass?

25) component 3 sedimentation coefficient/molar mass

26) component 3 float sedimentation coefficient?

27) component 3 not used

28) component 3 not used

29) component 4 exists?

30) component 4 concentration

31) component 4 float concentration?

32) component 4 diffusion coefficient/molar mass

33) component 4 float diffusion coefficient/molar mass?

34) component 4 sedimentation coefficient

35) component 4 float sedimentation coefficient?

36) component 4 not used

37) component 4 not used

38) baseline

39) float baseline?

40) meniscus

41) bottom

42) data left analysis limit

43) data right analysis limit   

44) grid size

45) not used

46) not used

47) not used

48) not used

49) not used

50) not used

51) not used

52) not used

53) partial specific volume

54) buffer density

55) 1

56) 1

57) 1

58) automatic choice of finite element method?

59) use (s,M) as parameter space?

60) use moving frame of reference?

61) use Claverie static frame of reference?

62) 1
63) 0.1

64) 0.5

65) Tolerance

66) fixed dt?

67) ideal discrete species model?

68) monomer-dimer model?

69) monomer-trimer model?

70) monomer-dimer-tetramer model?

71) concentration dependent sedimentation?

72) continuous distribution?

73) constant initial condition

74) experimental initial condition

75) fit time-invariant noise

76) automatic choice of simulation method

77) automatic choice of s-value for frame of reference

78) vary t0 of simulation

79) t0 of simulation

80) fit radial-invariant noise

81) simulate acceleration phase of rotor

82) monomer-tetramer-octamer model

83) (not used)

84) (not used)