Re: Adding value.write of theta/w_eff to auto-analysis of relax_didp for R1rho experiments. -- March 12, 2014

Hi Edward.

Theta looks like this:

# Parameter description: Rotating frame tilt angle : ( theta = arctan(w_1 / Omega) ) (rad).
#
# mol_name    res_num    res_name    spin_num    spin_name    r1rho_799.77739910_118.078_1341.110    sd(r1rho_799.77739910_118.078_1341.110)    r1rho_799.77739910_118.078_1648.500    sd(r1rho_799.77739910_118.078_1648.500)    r1rho_799.77739910_118.078_431.000    sd(r1rho_799.77739910_118.078_431.000)    r1rho_799.77739910_118.078_651.200    sd(r1rho_799.77739910_118.078_651.200)    r1rho_799.77739910_118.078_800.500    sd(r1rho_799.77739910_118.078_800.500)    r1rho_799.77739910_118.078_984.000    sd(r1rho_799.77739910_118.078_984.000)    r1rho_799.77739910_124.247_1341.110    sd(r1rho_799.77739910_124.247_1341.110)    r1rho_799.77739910_130.416_1341.110    sd(r1rho_799.77739910_130.416_1341.110)    r1rho_799.77739910_130.416_1648.500    sd(r1rho_799.77739910_130.416_1648.500)    r1rho_799.77739910_130.416_800.500    sd(r1rho_799.77739910_130.416_800.500)    r1rho_799.77739910_142.754_1341.110    sd(r1rho_799.77739910_142.754_1341.110)    r1rho_799.77739910_142.754_800.500    sd(r1rho_799.77739910_142.754_800.500)    r1rho_799.77739910_179.768_1341.110    sd(r1rho_799.77739910_179.768_1341.110)    r1rho_799.77739910_241.459_1341.110    sd(r1rho_799.77739910_241.459_1341.110)
None          5          I           None        N               -1.32521280041365                   None                                          -1.36964755664605                   None                                         -0.908428432814234                  None                                         -1.09428490047209                  None                                         -1.17324318259877                  None                                         -1.24161965662102                  None                                          1.44901145394941                   None                                           1.11081631879937                   None                                           1.18766863599482                   None                                          0.878026341782867                  None                                         0.678075550575384                   None                                          0.448160142767505                  None                                         0.279840724724185                   None                                           0.13781658558286                   None
None          6          S           None        N               -1.32868637171786                   None                                          -1.37253024847914                   None                                         -0.915604882394485                  None                                          -1.1003016934379                  None                                         -1.17850809193247                  None                                         -1.24612845699977                  None                                           1.4453789324905                   None                                           1.10785900129363                   None                                             1.185089874681                   None                                          0.874378473136112                  None                                         0.676626703407567                   None                                          0.447002671642596                  None                                         0.279559605295759                   None                                          0.137747004018406                   None
None          8          S           None        N                1.34332827044124                   None                                           1.38466406143606                   None                                          0.946601625044011                  None                                          1.12595521773266                  None                                          1.20085291767947                  None                                          1.26519886688426                  None                                          1.02706907556548                   None                                          0.796754800610902                   None                                          0.898950958561846                   None                                           0.54818254274064                  None                                         0.525717356233165                   None                                          0.333379139365904                  None                                         0.247245657607081                   None                                           0.12927778219202                   None
None          9          A           None        N               -1.13136690261314                   None                                          -1.20552867084306                   None                                         -0.599672481199991                  None                                        -0.801599560216177                  None                                        -0.903692971113264                  None                                         -1.00099741746397                  None                                         -1.47404895261642                   None                                           1.30151650028104                   None                                           1.34993748512479                   None                                           1.13770704770217                  None                                         0.774494021556485                   None                                          0.528583866724624                  None                                         0.297615035655659                   None                                          0.142085649955585                   None
None          10         L           None        N               -1.53767159946248                   None                                          -1.54384491789697                   None                                          -1.46805000201163                  None                                         -1.50265848612872                  None                                         -1.51533775336806                  None                                         -1.52566423264689                  None                                          1.24315062572632                   None                                          0.951445260868257                   None                                           1.04521831347618                   None                                          0.697039658528799                  None                                         0.600861749882101                   None                                          0.388337181170061                  None                                         0.264154714581391                   None                                           0.13382952513962                   None

And w_eff looks like this:

# Parameter description: Effective field in rotating frame : ( w_eff = sqrt(Omega^2 + w_1^2) ) (rad.s^-1).
#
# mol_name    res_num    res_name    spin_num    spin_name    r1rho_799.77739910_118.078_1341.110    sd(r1rho_799.77739910_118.078_1341.110)    r1rho_799.77739910_118.078_1648.500    sd(r1rho_799.77739910_118.078_1648.500)    r1rho_799.77739910_118.078_431.000    sd(r1rho_799.77739910_118.078_431.000)    r1rho_799.77739910_118.078_651.200    sd(r1rho_799.77739910_118.078_651.200)    r1rho_799.77739910_118.078_800.500    sd(r1rho_799.77739910_118.078_800.500)    r1rho_799.77739910_118.078_984.000    sd(r1rho_799.77739910_118.078_984.000)    r1rho_799.77739910_124.247_1341.110    sd(r1rho_799.77739910_124.247_1341.110)    r1rho_799.77739910_130.416_1341.110    sd(r1rho_799.77739910_130.416_1341.110)    r1rho_799.77739910_130.416_1648.500    sd(r1rho_799.77739910_130.416_1648.500)    r1rho_799.77739910_130.416_800.500    sd(r1rho_799.77739910_130.416_800.500)    r1rho_799.77739910_142.754_1341.110    sd(r1rho_799.77739910_142.754_1341.110)    r1rho_799.77739910_142.754_800.500    sd(r1rho_799.77739910_142.754_800.500)    r1rho_799.77739910_179.768_1341.110    sd(r1rho_799.77739910_179.768_1341.110)    r1rho_799.77739910_241.459_1341.110    sd(r1rho_799.77739910_241.459_1341.110)
None          5          I           None        N                8687.09348572594                   None                                           10570.9659032877                   None                                           3434.26962743362                  None                                          4604.55558762571                  None                                          5455.12945875592                  None                                          6533.44260380657                  None                                          8489.31978355612                   None                                           9403.86775223482                   None                                           11167.4731072097                   None                                            6536.4801601142                  None                                          13432.9724483652                   None                                           11607.6523457839                  None                                          30508.1975351054                   None                                           61336.4227525799                   None
None          6          S           None        N                8679.58919171455                   None                                           10564.7998294174                   None                                           3415.24277044826                  None                                          4590.38206108394                  None                                          5443.17120059371                  None                                          6523.46131776841                  None                                          8493.15174864897                   None                                           9417.70703889961                   None                                           11179.1293386054                   None                                           6556.37476450088                  None                                          13457.1924200179                   None                                           11635.6723918918                  None                                          30538.0713447551                   None                                           61367.2098926511                   None
None          8          S           None        N                8649.24282058419                   None                                           10539.8827445165                   None                                           3337.36662858582                  None                                          4532.74092566743                  None                                          5394.64971536354                  None                                          6483.03018633416                  None                                          9846.43190125385                   None                                           11783.7287035531                   None                                            13233.895460433                   None                                           9651.37846843577                  None                                          16791.3075004209                   None                                           15370.1285536503                  None                                          34430.9824368891                   None                                           65362.8167798804                   None
None          9          A           None        N                9311.04245668279                   None                                           11089.4201168897                   None                                           4798.34620200758                  None                                          5694.89688756019                  None                                          6402.21491455841                  None                                          7342.73727281878                  None                                          8466.03301702605                   None                                           8741.46095437772                   None                                           10615.6896391916                   None                                           5541.29802473707                  None                                          12048.8859331022                   None                                           9973.38941438428                  None                                          28735.5615538712                   None                                           59505.3913493006                   None
None          10         L           None        N                8431.06770862462                   None                                           10361.5939703379                   None                                           2722.41021001316                  None                                           4101.1268740684                  None                                          5037.43455435974                  None                                          6188.95643343089                  None                                           8899.8937185382                   None                                            10348.648938458                   None                                           11973.8991874066                   None                                           7835.00982982743                  None                                          14904.7325242931                   None                                           13283.2185784457                  None                                          32273.6720823639                   None                                           63152.3477970805                   None

Troels Emtekær Linnet

2014-03-12 13:54 GMT+01:00 Edward d'Auvergne <edward@xxxxxxxxxxxxx>:

Hi,

What does the output look like? Could you copy and paste an example?
I'm guessing the relax code is now fully functional so that these
files can be created. If so, then creating these files in the
auto-analysis would not be a problem. What is the plan for the
relax_disp.write_disp_curves user function?

Regards,

Edward

On 12 March 2014 13:43, Troels Emtekær Linnet <tlinnet@xxxxxxxxx> wrote:
> Hi Edward.
>
> I would like to add the custom to write out:
> value.write(param='theta', file='theta.out')
> value.write(param='w_eff', file='w_eff.out')
>
> For those models who are in the list
> MODEL_LIST_R1RHO_FULL = [MODEL_R2EFF, MODEL_NOREX, MODEL_M61, MODEL_M61B,
> MODEL_DPL94, MODEL_TP02, MODEL_TAP03, MODEL_MP05, MODEL_NS_R1RHO_2SITE,
> MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]
> """The list of the R2eff model together with all dispersion models
> specifically for R1rho-type experiments."""
>
> In the relax_disp auto-analysis, in write_results()
>
> I was thinking to add:
>
> # The theta/w_eff parameter.
> if model in MODEL_LIST_R1RHO_FULL:
> self.interpreter.value.write(param='theta', file='theta.out',
> dir=path, force=True)
> self.interpreter.value.write(param='w_eff', file='w_eff.out',
> dir=path, force=True)
>
> Do you support this?
>
> Best
> Troels
>
>
>
> Troels Emtekær Linnet
>

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Re: Adding value.write of theta/w_eff to auto-analysis of relax_didp for R1rho experiments.

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