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==== Load Try to load the relaxation data ====
Now comes the time to load the relaxation data.
And why? Relax does not know if the associated data is the R1 for the nitrogen or proton of spin 12. And then relax STOPS. <br>
'''Errors make relax STOP.''' The data is insufficient or not labelled correct. How could it look like? <br>Have a look in: "relax_installation/test_suite/shared_data/model_free/sphere" '''r1.500.out'''<source lang="text"># mol_name res_num res_name spin_num spin_name value error sphere_mol1 1 GLY 1 N 1.4639691658223886 0.029279383316447773 sphere_mol1 1 GLY 2 H None None sphere_mol1 2 GLY 3 N 1.4639691658223886 0.029279383316447773 sphere_mol1 2 GLY 4 H None None </source> Let us then alter '''R1_600''' file.<source lang="bash">#res_num spin_name R1 Error12 N 1.58 0.0613 N 1.23 0.0514 N 1.48 0.115 N 2.06 0.04</source> Now MODIFY the following line in "sam_script.py".<source lang="python"># Fromrelax_data.read(ri_id='R1_600', ri_type='R1', frq=599.719*1e6, file='R1_600', res_num_col=1, data_col=2, error_col=3) # Torelax_data.read(ri_id='R1_600', ri_type='R1', frq=599.719*1e6, file='R1_600', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)</source> Now we are just going to try this.<source lang="bash">relax sam_script.py</source> Now it works. <source lang="text">Opening the file 'R1_600' for reading. The following 599.719 MHz R1 relaxation data with the ID 'R1_600' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 1.58 0.06 #hRGS7:13@N 1.23 0.05 #hRGS7:14@N 1.48 0.1 #hRGS7:15@N 2.06 0.04 </source> ==== Alter rest of the data ==== Let us then alter '''R1_800''' file.<source lang="bash">#res_num spin_name R1 Error 12 N 1.15 0.0313 N 0.832 0.01114 N 1.07 0.0515 N 0.78 0.17</source> Let us then alter '''R2_600''' file.<source lang="bash">#res_num spin_name R2 Error 12 N 18.6 0.613 N 14.58 0.39</source> Let us then alter '''ssNOE_600''' file.<source lang="bash">#res_num spin_name Noe Error13 N 0.663870952 0.038626333614 N 0.8132898597 0.1578765885</source> Let us then alter '''ssNOE_800''' file.<source lang="bash">#res_num spin_name Noe Error12 N 0.4833302155 0.107802789413 N 0.8142253659 0.029079477414 N 0.7922308188 0.0801096067</source> Now add the following lines in "sam_script.py", so there is 6 in total..<source lang="python"># From beforerelax_data.read(ri_id='R1_600', ri_type='R1', frq=599.719*1e6, file='R1_600', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)# Add thisrelax_data.read(ri_id='R2_600', ri_type='R2', frq=599.719*1e6, file='R2_600', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)relax_data.read(ri_id='ssNOE_600', ri_type='NOE', frq=599.719*1e6, file='ssNOE_600', res_num_col=1, spin_name_col=2, data_col=3, error_col=4) relax_data.read(ri_id='R1_800', ri_type='R1', frq=799.719*1e6, file='R1_800', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)relax_data.read(ri_id='R2_800', ri_type='R2', frq=799.719*1e6, file='R2_800', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)relax_data.read(ri_id='ssNOE_800', ri_type='NOE', frq=799.719*1e6, file='ssNOE_800', res_num_col=1, spin_name_col=2, data_col=3, error_col=4)</source> Now we are just going to try this.<source lang="bash">relax sam_script.py</source> This looks fine<source lang="text">relax> relax_data.read(ri_id='R1_600', ri_type='R1', frq=599719000.0, file='R1_600', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'R1_600' for reading. The following 599.719 MHz R1 relaxation data with the ID 'R1_600' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 1.58 0.06 #hRGS7:13@N 1.23 0.05 #hRGS7:14@N 1.48 0.1 #hRGS7:15@N 2.06 0.04 relax> relax_data.read(ri_id='R2_600', ri_type='R2', frq=599719000.0, file='R2_600', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'R2_600' for reading. The following 599.719 MHz R2 relaxation data with the ID 'R2_600' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 18.6 0.6 #hRGS7:13@N 14.58 0.39 relax> relax_data.read(ri_id='ssNOE_600', ri_type='NOE', frq=599719000.0, file='ssNOE_600', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'ssNOE_600' for reading. The following 599.719 MHz NOE relaxation data with the ID 'ssNOE_600' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:13@N 0.663870952 0.0386263336 #hRGS7:14@N 0.8132898597 0.1578765885 relax> relax_data.read(ri_id='R1_800', ri_type='R1', frq=799719000.0, file='R1_800', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'R1_800' for reading. The following 799.719 MHz R1 relaxation data with the ID 'R1_800' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 1.15 0.03 #hRGS7:13@N 0.832 0.011 #hRGS7:14@N 1.07 0.05 #hRGS7:15@N 0.78 0.17 relax> relax_data.read(ri_id='R2_800', ri_type='R2', frq=799719000.0, file='R2_800', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'R2_800' for reading. The following 799.719 MHz R2 relaxation data with the ID 'R2_800' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 24.9 0.9 #hRGS7:13@N 16.1 0.3 #hRGS7:14@N 27.0 3.0 #hRGS7:15@N 22.96 0.19 relax> relax_data.read(ri_id='ssNOE_800', ri_type='NOE', frq=799719000.0, file='ssNOE_800', dir=None, spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=None, spin_num_col=None, spin_name_col=2, data_col=3, error_col=4, sep=None, spin_id=None)Opening the file 'ssNOE_800' for reading. The following 799.719 MHz NOE relaxation data with the ID 'ssNOE_800' has been loaded into the relax data store: # Spin_ID Value Error #hRGS7:12@N 0.4833302155 0.1078027894 #hRGS7:13@N 0.8142253659 0.0290794774 #hRGS7:14@N 0.7922308188 0.0801096067 </source>
== Conclusion ==