Author: tlinnet
Date: Tue Oct 22 20:08:52 2013
New Revision: 21217
URL: http://svn.gna.org/viewcvs/relax?rev=21217&view=rev
Log:
Correcting the R1rho settings script for the right calculation of the
spin-lock offset, omega_rf, in ppm when offset values are provided in Hz.
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt?rev=21217&r1=21216&r2=21217&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/omega_rf_ppm.txt
Tue Oct 22 20:08:52 2013
@@ -1,68 +1,68 @@
-0.0
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-12.5034791071
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-12.5034791071
-12.5034791071
+81050000.0 118.078 0.0 118.078
+81050000.0 118.078 0.0 118.078
+81050000.0 118.078 0.0 118.078
+81050000.0 118.078 0.0 118.078
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+81050000.0 118.078 6.16903146206 124.247031462
+81050000.0 118.078 6.16903146206 124.247031462
+81050000.0 118.078 6.16903146206 124.247031462
+81050000.0 118.078 6.16903146206 124.247031462
+81050000.0 118.078 6.16903146206 124.247031462
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
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+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
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+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 12.3380629241 130.416062924
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 24.6761258482 142.754125848
+81050000.0 118.078 61.6903146206 179.768314621
+81050000.0 118.078 61.6903146206 179.768314621
+81050000.0 118.078 61.6903146206 179.768314621
+81050000.0 118.078 61.6903146206 179.768314621
+81050000.0 118.078 61.6903146206 179.768314621
+81050000.0 118.078 123.380629241 241.458629241
+81050000.0 118.078 123.380629241 241.458629241
+81050000.0 118.078 123.380629241 241.458629241
+81050000.0 118.078 123.380629241 241.458629241
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py?rev=21217&r1=21216&r2=21217&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_1_ini.py
Tue Oct 22 20:08:52 2013
@@ -21,4 +21,4 @@
# Save the program state before run.
# This state file will also be used for loading, before a later
cluster/global fit analysis.
-#state.save('ini_setup_r1rho', force=True)
+state.save('ini_setup_r1rho', force=True)
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py?rev=21217&r1=21216&r2=21217&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/r1rho_3_spectra_settings.py
Tue Oct 22 20:08:52 2013
@@ -12,6 +12,15 @@
expfile = open('exp_parameters_sort.txt','r')
expfileslines = expfile.readlines()[:NR_exp]
expfile.close()
+
+# In MHz
+yOBS = 81.050
+# In ppm
+yCAR = 118.078
+centerPPM_N15 = yCAR
+
+#gyro1H = 26.7522212E7
+#gyro15N = 2.7126E7
writefile = open('omega_rf_ppm.txt','w')
@@ -58,14 +67,17 @@
# Set The spin-lock field strength, nu1, in Hz
relax_disp.spin_lock_field(spectrum_id=sp_id,
field=spin_lock_field_strength)
- # Conversion to ppm from Hz.
- omega_rf_ppm = float(deltadof2) / (set_sfrq * 1E6) * 1E6
- writefile.write("%s \n"%(omega_rf_ppm))
+ # Calculating the spin-lock offset in ppm, from offsets values
provided in Hz.
+ #frq_N15_Hz = set_sfrq * 1E6 * gyro15N / gyro1H
+ frq_N15_Hz = yOBS * 1E6
+ offset_ppm_N15 = float(deltadof2) / frq_N15_Hz * 1E6
+ omega_rf_ppm = centerPPM_N15 + offset_ppm_N15
+ writefile.write("%s %s %s %s\n"%(frq_N15_Hz, centerPPM_N15,
offset_ppm_N15, omega_rf_ppm))
# Set The spin-lock offset, omega_rf, in ppm.
relax_disp.spin_lock_offset(spectrum_id=sp_id, offset=omega_rf_ppm)
- # Set the relaxation times.
+ # Set the relaxation times (in s).
relax_fit.relax_time(time=time_sl, spectrum_id=sp_id)
# Set the spectrometer frequency.
r21217 - /branches/relax_disp/test_suite/shared_data/dispersion/Kjaergaard_et_al_2013/