relax SVN archive

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.
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