Author: bugman
Date: Mon Sep 9 18:31:57 2013
New Revision: 20938
URL: http://svn.gna.org/viewcvs/relax?rev=20938&view=rev
Log:
Changed scripts after moving data.
Progress sr #3071: https://gna.org/support/index.php?3071 - Implementation of
Tollinger/Kay dispersion model (2001)
Following the guide at:
http://wiki.nmr-relax.com/Tutorial_for_adding_relaxation_dispersion_models_to_relax
Troels E. Linnet provided this patch. Commit by: tlinnet _aaattt_
gmail_dot_com
Signed-off-by: Edward d'Auvergne <edward@xxxxxxxxxxxxx>
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/r2eff_calc_trunc.py
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini.py
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini_trunc.py
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_4_model_sel.py
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/r2eff_calc_trunc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/r2eff_calc_trunc.py?rev=20938&r1=20937&r2=20938&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/r2eff_calc_trunc.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/r2eff_calc_trunc.py
Mon Sep 9 18:31:57 2013
@@ -2,7 +2,7 @@
To run the script, simply type:
-$ ../../../../relax r2eff_calc_trunc.py --tee r2eff_calc_trunc.log
+$ ../../../../../relax r2eff_calc_trunc.py --tee r2eff_calc_trunc.log
"""
import os
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini.py?rev=20938&r1=20937&r2=20938&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini.py
Mon Sep 9 18:31:57 2013
@@ -11,7 +11,7 @@
spin.isotope(isotope='15N')
# Read the spectrum from NMRSeriesTab file. The "auto" will generate
spectrum name of form: Z_A{i}
-spectrum.read_intensities(file="peaks_list_max_standard.ser",
dir='acbp_cpmg_disp_048MGuHCl_40C_041223', spectrum_id='auto',
int_method='height')
+spectrum.read_intensities(file="peaks_list_max_standard.ser", dir=None,
spectrum_id='auto', int_method='height')
# Set the spectra experimental properties/settings.
script(file='relax_3_spectra_settings.py', dir=None)
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini_trunc.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini_trunc.py?rev=20938&r1=20937&r2=20938&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini_trunc.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_1_ini_trunc.py
Mon Sep 9 18:31:57 2013
@@ -2,7 +2,7 @@
To run the script, simply type:
-$ ../../../../relax relax_1_ini_trunc.py --tee relax_1_ini_trunc.log
+$ ../../../../../relax relax_1_ini_trunc.py --tee relax_1_ini_trunc.log
"""
# Create the data pipe.
@@ -17,7 +17,7 @@
spin.isotope(isotope='15N')
# Read the spectrum from NMRSeriesTab file. The "auto" will generate
spectrum name of form: Z_A{i}
-spectrum.read_intensities(file="peaks_list_max_standard_trunc.ser",
dir='acbp_cpmg_disp_048MGuHCl_40C_041223', spectrum_id='auto',
int_method='height')
+spectrum.read_intensities(file="peaks_list_max_standard_trunc.ser",
dir=None, spectrum_id='auto', int_method='height')
# Set the spectra experimental properties/settings.
script(file='relax_3_spectra_settings.py', dir=None)
Modified:
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_4_model_sel.py
URL:
http://svn.gna.org/viewcvs/relax/branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_4_model_sel.py?rev=20938&r1=20937&r2=20938&view=diff
==============================================================================
---
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_4_model_sel.py
(original)
+++
branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_041223/relax_4_model_sel.py
Mon Sep 9 18:31:57 2013
@@ -6,10 +6,10 @@
state.load(state='ini_setup.bz2')
# Set settings for run.
-results_directory = os.path.join(os.getcwd(),"model_sel_analyt")
+results_directory = os.path.join(os.getcwd(), "relax_results")
pipe_name = 'base pipe'; pipe_bundle = 'relax_disp'
-MODELS = ['R2eff', 'No Rex', 'TSMFK01', 'LM63', 'CR72', 'CR72 full', 'IT99']
-GRID_INC = 21; MC_NUM = 10; MODSEL = 'AIC'
+MODELS = ['R2eff', 'No Rex', 'TSMFK01', 'LM63', 'LM63 3-site', 'CR72', 'CR72
full', 'IT99', 'NS CPMG 2-site 3D', 'NS CPMG 2-site expanded', 'NS CPMG
2-site star']
+GRID_INC = 11; MC_NUM = 50; MODSEL = 'AIC'
# Execute
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle,
results_dir=results_directory, models=MODELS, grid_inc=GRID_INC,
mc_sim_num=MC_NUM, modsel=MODSEL)
r20938 - /branches/relax_disp/test_suite/shared_data/dispersion/KTeilum_FMPoulsen_MAkke_2006/acbp_cpmg_disp_048MGuHCl_40C_04...