relax SVN archive

More locking off values, when trying to use different methods for estimating R2eff err values.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Locked values for systemtest test_estimate_r2eff_err, to estimate how the R2eff error estimation reflects on fitted parameters.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Added digit to print out in R2eff estimate module.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Modified systemtest verify_estimate_r2eff_err_compare_mc() to first use the direct function Jacobian, and then the chi2 derived Jacobian.

This shows the result better.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Made the user function, which estimates the R2eff errors, use the Jacobian derived from chi2 function.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Cleaned up code in R2eff estimate module, by making each function independent of class.

This is to give a better overview, how the different functions connect together.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Started making functions in R2eff estimate module, independent on the informations stored in the Class.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.

Fix for the recent lib.period_table and lib.physical_constant module changes.

Merged revisions 25393-25400 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r25393 | bugman | 2014-08-28 17:12:57 +0200 (Thu, 28 Aug 2014) | 6 lines

Added all gyromagnetic ratio information from lib.physical_constants to lib.periodic_table.

The Periodic_table.gyromagnetic_ratio() method has been added to allow this value to be easily
returned.
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r25394 | tlinnet | 2014-08-28 17:31:56 +0200 (Thu, 28 Aug 2014) | 3 lines

Added to back-end of R2eff estimate module, to be able to switch between the function Jacobian or the chi2 Jacobian.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.
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r25395 | tlinnet | 2014-08-28 17:31:59 +0200 (Thu, 28 Aug 2014) | 3 lines

Modified user function 'relax_disp.r2eff_err_estimate', to be able switch between the Jacobians.

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.
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r25396 | tlinnet | 2014-08-28 17:32:01 +0200 (Thu, 28 Aug 2014) | 36 lines

Modified systemtest Relax_disp.verify_estimate_r2eff_err_compare_mc, to try the difference between the Jacobian.

The results are:

Printing the estimated R2eff error as function of estimation from Co-variance and number of Monte-Carlo simulations.
-2 0.069 0.081 0.085 0.092 0.085 0.074 0.083 0.069 0.066 0.074 0.025 0.035 0.018 0.016 sum= 0.874
-1 0.052 0.023 0.034 0.021 0.020 0.041 0.030 0.028 0.011 0.163 0.048 0.012 0.009 0.010 sum= 0.502
0 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 sum= 0.000
10 0.044 0.043 0.044 0.049 0.053 0.027 0.048 0.043 0.032 0.038 0.016 0.014 0.013 0.009 sum= 0.473
20 0.038 0.044 0.051 0.050 0.049 0.040 0.046 0.035 0.037 0.034 0.015 0.020 0.009 0.008 sum= 0.475
30 0.029 0.050 0.050 0.054 0.041 0.040 0.030 0.041 0.024 0.038 0.015 0.012 0.009 0.008 sum= 0.441
40 0.031 0.041 0.043 0.044 0.046 0.039 0.040 0.036 0.032 0.036 0.014 0.020 0.008 0.009 sum= 0.439

0.9 ++------+------+-------+-------+------+-------+-------+------+------++
+ A + + + R2eff error as function of MC number+**A*** +
0.8 ++ * ++
| * |
0.7 ++ * ++
| * |
0.6 ++ * ++
| * |
0.5 ++ A ++
| * A**************A*************** |
| * ** A**************A
0.4 ++ * * ++
| * ** |
0.3 ++ * * ++
| * ** |
0.2 ++ * * ++
| * ** |
0.1 ++ * * ++
+ *** + + + + + + + +
0 ++------A------+-------+-------+------+-------+-------+------+------++
-5 0 5 10 15 20 25 30 35 40

task #7822(https://gna.org/task/index.php?7822): Implement user function to estimate R2eff and associated errors for exponential curve fitting.
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r25397 | bugman | 2014-08-28 17:35:28 +0200 (Thu, 28 Aug 2014) | 3 lines

Fix for the recently introduced lib.periodic_table.isotope_to_mass_symbol() function.
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r25398 | bugman | 2014-08-28 17:39:08 +0200 (Thu, 28 Aug 2014) | 3 lines

Bug fix for the Periodic_table.gyromagnetic_ratio() method - the self argument was missing.
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r25399 | bugman | 2014-08-28 18:15:38 +0200 (Thu, 28 Aug 2014) | 3 lines

Deleted the gyromagnetic ratio values and return_gyromagnetic_ratio() function from lib.physical_constants.
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r25400 | bugman | 2014-08-28 18:17:20 +0200 (Thu, 28 Aug 2014) | 6 lines

Shifted all of relax to use the lib.periodic_table module for gyromagnetic ratios.

The values and value returning function have been removed from lib.physical_constants and replaced
by the Periodic_table.gyromagnetic_ratio() method in the lib.periodic_table module.
........

Shifted all of relax to use the lib.periodic_table module for gyromagnetic ratios.

The values and value returning function have been removed from lib.physical_constants and replaced
by the Periodic_table.gyromagnetic_ratio() method in the lib.periodic_table module.