


                                  relax repository checkout r21156
                     svn+ssh://bugman@svn.gna.org/svn/relax/branches/relax_disp

                              Molecular dynamics by NMR data analysis

                             Copyright (C) 2001-2006 Edward d'Auvergne
                         Copyright (C) 2006-2013 the relax development team

This is free software which you are welcome to modify and redistribute under the conditions of the
GNU General Public License (GPL).  This program, including all modules, is licensed under the GPL
and comes with absolutely no warranty.  For details type 'GPL' within the relax prompt.

Assistance in using the relax prompt and scripting interface can be accessed by typing 'help' within
the prompt.

Processor fabric:  Uni-processor.

script = 'r2eff_calc.py'
----------------------------------------------------------------------------------------------------
# Script for calculating R2eff values.

# Python module imports.
from os import sep

# relax module imports.
from auto_analyses.relax_disp import Relax_disp
from data_store import Relax_data_store; ds = Relax_data_store()
from pipe_control.mol_res_spin import spin_loop
from status import Status; status = Status()


# Analysis variables.
#####################

# The dispersion models.
MODELS = ['R2eff']

# The results directory.
RESULTS_DIR = '.'


# Set up the data pipe.
#######################

# Create the data pipe.
pipe_name = 'base pipe'
pipe_bundle = 'relax_disp'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle, pipe_type='relax_disp')

# The path to the data files.
data_path = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'lm63_3site'

# Create the sequence.
spin.create(res_name='Trp', res_num=1, spin_name='N')
spin.create(res_name='Lys', res_num=2, spin_name='N')

# The spectral data - spectrum ID, peak list file name, CPMG frequency (Hz), spectrometer frequency in Hertz.
data = [
    ['500_reference',   'nu_500MHz_ref.list',             None,  500e6],
    ['500_66.6666',     'nu_500MHz_66.6666.list',      66.6666,  500e6],
    ['500_133.3333',    'nu_500MHz_133.3333.list',    133.3333,  500e6],
    ['500_200.0',       'nu_500MHz_200.0.list',       200.0000,  500e6],
    ['500_266.6666',    'nu_500MHz_266.6666.list',    266.6666,  500e6],
    ['500_333.3333',    'nu_500MHz_333.3333.list',    333.3333,  500e6],
    ['500_400.0',       'nu_500MHz_400.0.list',       400.0000,  500e6],
    ['500_466.6666',    'nu_500MHz_466.6666.list',    466.6666,  500e6],
    ['500_533.3333',    'nu_500MHz_533.3333.list',    533.3333,  500e6],
    ['500_600.0',       'nu_500MHz_600.0.list',       600.0000,  500e6],
    ['500_666.6666',    'nu_500MHz_666.6666.list',    666.6666,  500e6],
    ['500_733.3333',    'nu_500MHz_733.3333.list',    733.3333,  500e6],
    ['500_800.0',       'nu_500MHz_800.0.list',       800.0000,  500e6],
    ['500_866.6666',    'nu_500MHz_866.6666.list',    866.6666,  500e6],
    ['500_933.3333',    'nu_500MHz_933.3333.list',    933.3333,  500e6],
    ['500_1000.0',      'nu_500MHz_1000.0.list',     1000.0000,  500e6],
    ['800_reference',   'nu_800MHz_ref.list',             None,  800e6],
    ['800_66.6666',     'nu_800MHz_66.6666.list',      66.6666,  800e6],
    ['800_133.3333',    'nu_800MHz_133.3333.list',    133.3333,  800e6],
    ['800_200.0',       'nu_800MHz_200.0.list',       200.0000,  800e6],
    ['800_266.6666',    'nu_800MHz_266.6666.list',    266.6666,  800e6],
    ['800_333.3333',    'nu_800MHz_333.3333.list',    333.3333,  800e6],
    ['800_400.0',       'nu_800MHz_400.0.list',       400.0000,  800e6],
    ['800_466.6666',    'nu_800MHz_466.6666.list',    466.6666,  800e6],
    ['800_533.3333',    'nu_800MHz_533.3333.list',    533.3333,  800e6],
    ['800_600.0',       'nu_800MHz_600.0.list',       600.0000,  800e6],
    ['800_666.6666',    'nu_800MHz_666.6666.list',    666.6666,  800e6],
    ['800_733.3333',    'nu_800MHz_733.3333.list',    733.3333,  800e6],
    ['800_800.0',       'nu_800MHz_800.0.list',       800.0000,  800e6],
    ['800_866.6666',    'nu_800MHz_866.6666.list',    866.6666,  800e6],
    ['800_933.3333',    'nu_800MHz_933.3333.list',    933.3333,  800e6],
    ['800_1000.0',      'nu_800MHz_1000.0.list',     1000.0000,  800e6]
]

# Loop over the spectra.
for id, file, cpmg_frq, H_frq in data:
    # Load the peak intensities.
    spectrum.read_intensities(file=file, dir=data_path, spectrum_id=id, int_method='height')

    # Set the relaxation dispersion experiment type.
    relax_disp.exp_type(spectrum_id=id, exp_type='CPMG')

    # Set the relaxation dispersion CPMG frequencies.
    relax_disp.cpmg_frq(spectrum_id=id, cpmg_frq=cpmg_frq)

    # Set the NMR field strength of the spectrum.
    spectrometer.frequency(id=id, frq=H_frq)

    # Relaxation dispersion CPMG constant time delay T (in s).
    relax_disp.relax_time(spectrum_id=id, time=0.1)

    # Errors.
    spectrum.baseplane_rmsd(error=1000000.0, spectrum_id=id)

# Peak intensity error analysis.
spectrum.error_analysis(subset=['500_reference', '500_66.6666', '500_133.3333', '500_200.0', '500_266.6666', '500_333.3333', '500_400.0', '500_466.6666', '500_533.3333', '500_600.0', '500_666.6666', '500_733.3333', '500_800.0', '500_866.6666', '500_933.3333', '500_1000.0'])
spectrum.error_analysis(subset=['800_reference', '800_66.6666', '800_133.3333', '800_200.0', '800_266.6666', '800_333.3333', '800_400.0', '800_466.6666', '800_533.3333', '800_600.0', '800_666.6666', '800_733.3333', '800_800.0', '800_866.6666', '800_933.3333', '800_1000.0'])


# Auto-analysis execution.
##########################

# Do not change!
Relax_disp(pipe_name=pipe_name, pipe_bundle=pipe_bundle, results_dir=RESULTS_DIR, models=MODELS)

# Save the program state.
state.save('r2eff_values', force=True)
----------------------------------------------------------------------------------------------------

relax> pipe.create(pipe_name='base pipe', pipe_type='relax_disp', bundle='relax_disp')

relax> spin.create(spin_name='N', spin_num=None, res_name='Trp', res_num=1, mol_name=None)

relax> spin.create(spin_name='N', spin_num=None, res_name='Lys', res_num=2, mol_name=None)

relax> spectrum.read_intensities(file='nu_500MHz_ref.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_reference', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_ref.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity      
:1@N         100000000.0    
:2@N         20000000.0     

relax> relax_disp.exp_type(spectrum_id='500_reference', exp_type='CPMG')
Setting the '500_reference' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_reference', cpmg_frq=None)
Setting the '500_reference' spectrum CPMG frequency None Hz.

relax> spectrometer.frequency(id='500_reference', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_reference', time=0.1)
Setting the '500_reference' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_reference', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_66.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_66.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_66.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         2817793.0    
:2@N         417494.0     

relax> relax_disp.exp_type(spectrum_id='500_66.6666', exp_type='CPMG')
Setting the '500_66.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_66.6666', cpmg_frq=66.6666)
Setting the '500_66.6666' spectrum CPMG frequency 66.6666 Hz.

relax> spectrometer.frequency(id='500_66.6666', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_66.6666', time=0.1)
Setting the '500_66.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_66.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_133.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_133.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_133.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         3938879.0    
:2@N         583598.0     

relax> relax_disp.exp_type(spectrum_id='500_133.3333', exp_type='CPMG')
Setting the '500_133.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_133.3333', cpmg_frq=133.3333)
Setting the '500_133.3333' spectrum CPMG frequency 133.3333 Hz.

relax> spectrometer.frequency(id='500_133.3333', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_133.3333', time=0.1)
Setting the '500_133.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_133.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_200.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_200.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_200.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         5421414.0    
:2@N         803256.0     

relax> relax_disp.exp_type(spectrum_id='500_200.0', exp_type='CPMG')
Setting the '500_200.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_200.0', cpmg_frq=200.0)
Setting the '500_200.0' spectrum CPMG frequency 200.0 Hz.

relax> spectrometer.frequency(id='500_200.0', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_200.0', time=0.1)
Setting the '500_200.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_200.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_266.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_266.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_266.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         7212891.0    
:2@N         1068688.0    

relax> relax_disp.exp_type(spectrum_id='500_266.6666', exp_type='CPMG')
Setting the '500_266.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_266.6666', cpmg_frq=266.6666)
Setting the '500_266.6666' spectrum CPMG frequency 266.6666 Hz.

relax> spectrometer.frequency(id='500_266.6666', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_266.6666', time=0.1)
Setting the '500_266.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_266.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_333.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_333.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_333.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         9193611.0    
:2@N         1362158.0    

relax> relax_disp.exp_type(spectrum_id='500_333.3333', exp_type='CPMG')
Setting the '500_333.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_333.3333', cpmg_frq=333.3333)
Setting the '500_333.3333' spectrum CPMG frequency 333.3333 Hz.

relax> spectrometer.frequency(id='500_333.3333', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_333.3333', time=0.1)
Setting the '500_333.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_333.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_400.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_400.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_400.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         11228322.0    
:2@N         1663629.0     

relax> relax_disp.exp_type(spectrum_id='500_400.0', exp_type='CPMG')
Setting the '500_400.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_400.0', cpmg_frq=400.0)
Setting the '500_400.0' spectrum CPMG frequency 400.0 Hz.

relax> spectrometer.frequency(id='500_400.0', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_400.0', time=0.1)
Setting the '500_400.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_400.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_466.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_466.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_466.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         13204117.0    
:2@N         1956370.0     

relax> relax_disp.exp_type(spectrum_id='500_466.6666', exp_type='CPMG')
Setting the '500_466.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_466.6666', cpmg_frq=466.6666)
Setting the '500_466.6666' spectrum CPMG frequency 466.6666 Hz.

relax> spectrometer.frequency(id='500_466.6666', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_466.6666', time=0.1)
Setting the '500_466.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_466.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_533.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_533.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_533.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         15046060.0    
:2@N         2229279.0     

relax> relax_disp.exp_type(spectrum_id='500_533.3333', exp_type='CPMG')
Setting the '500_533.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_533.3333', cpmg_frq=533.3333)
Setting the '500_533.3333' spectrum CPMG frequency 533.3333 Hz.

relax> spectrometer.frequency(id='500_533.3333', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_533.3333', time=0.1)
Setting the '500_533.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_533.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_600.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_600.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_600.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         16715469.0    
:2@N         2476624.0     

relax> relax_disp.exp_type(spectrum_id='500_600.0', exp_type='CPMG')
Setting the '500_600.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_600.0', cpmg_frq=600.0)
Setting the '500_600.0' spectrum CPMG frequency 600.0 Hz.

relax> spectrometer.frequency(id='500_600.0', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_600.0', time=0.1)
Setting the '500_600.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_600.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_666.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_666.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_666.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         18200559.0    
:2@N         2696661.0     

relax> relax_disp.exp_type(spectrum_id='500_666.6666', exp_type='CPMG')
Setting the '500_666.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_666.6666', cpmg_frq=666.6666)
Setting the '500_666.6666' spectrum CPMG frequency 666.6666 Hz.

relax> spectrometer.frequency(id='500_666.6666', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_666.6666', time=0.1)
Setting the '500_666.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_666.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_733.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_733.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_733.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         19506374.0    
:2@N         2890135.0     

relax> relax_disp.exp_type(spectrum_id='500_733.3333', exp_type='CPMG')
Setting the '500_733.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_733.3333', cpmg_frq=733.3333)
Setting the '500_733.3333' spectrum CPMG frequency 733.3333 Hz.

relax> spectrometer.frequency(id='500_733.3333', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_733.3333', time=0.1)
Setting the '500_733.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_733.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_800.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_800.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_800.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         20646900.0    
:2@N         3059120.0     

relax> relax_disp.exp_type(spectrum_id='500_800.0', exp_type='CPMG')
Setting the '500_800.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_800.0', cpmg_frq=800.0)
Setting the '500_800.0' spectrum CPMG frequency 800.0 Hz.

relax> spectrometer.frequency(id='500_800.0', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_800.0', time=0.1)
Setting the '500_800.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_800.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_866.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_866.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_866.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         21639859.0    
:2@N         3206240.0     

relax> relax_disp.exp_type(spectrum_id='500_866.6666', exp_type='CPMG')
Setting the '500_866.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_866.6666', cpmg_frq=866.6666)
Setting the '500_866.6666' spectrum CPMG frequency 866.6666 Hz.

relax> spectrometer.frequency(id='500_866.6666', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_866.6666', time=0.1)
Setting the '500_866.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_866.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_933.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_933.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_933.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         22503635.0    
:2@N         3334220.0     

relax> relax_disp.exp_type(spectrum_id='500_933.3333', exp_type='CPMG')
Setting the '500_933.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_933.3333', cpmg_frq=933.3333)
Setting the '500_933.3333' spectrum CPMG frequency 933.3333 Hz.

relax> spectrometer.frequency(id='500_933.3333', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_933.3333', time=0.1)
Setting the '500_933.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_933.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_500MHz_1000.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='500_1000.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_500MHz_1000.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         23255638.0    
:2@N         3445640.0     

relax> relax_disp.exp_type(spectrum_id='500_1000.0', exp_type='CPMG')
Setting the '500_1000.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='500_1000.0', cpmg_frq=1000.0)
Setting the '500_1000.0' spectrum CPMG frequency 1000.0 Hz.

relax> spectrometer.frequency(id='500_1000.0', frq=500000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='500_1000.0', time=0.1)
Setting the '500_1000.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='500_1000.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_ref.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_reference', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_ref.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity      
:1@N         150000000.0    
:2@N         25000000.0     

relax> relax_disp.exp_type(spectrum_id='800_reference', exp_type='CPMG')
Setting the '800_reference' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_reference', cpmg_frq=None)
Setting the '800_reference' spectrum CPMG frequency None Hz.

relax> spectrometer.frequency(id='800_reference', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_reference', time=0.1)
Setting the '800_reference' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_reference', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_66.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_66.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_66.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         104919.0     
:2@N         12954.0      

relax> relax_disp.exp_type(spectrum_id='800_66.6666', exp_type='CPMG')
Setting the '800_66.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_66.6666', cpmg_frq=66.6666)
Setting the '800_66.6666' spectrum CPMG frequency 66.6666 Hz.

relax> spectrometer.frequency(id='800_66.6666', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_66.6666', time=0.1)
Setting the '800_66.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_66.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_133.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_133.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_133.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         247311.0     
:2@N         30535.0      

relax> relax_disp.exp_type(spectrum_id='800_133.3333', exp_type='CPMG')
Setting the '800_133.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_133.3333', cpmg_frq=133.3333)
Setting the '800_133.3333' spectrum CPMG frequency 133.3333 Hz.

relax> spectrometer.frequency(id='800_133.3333', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_133.3333', time=0.1)
Setting the '800_133.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_133.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_200.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_200.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_200.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         560297.0     
:2@N         69179.0      

relax> relax_disp.exp_type(spectrum_id='800_200.0', exp_type='CPMG')
Setting the '800_200.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_200.0', cpmg_frq=200.0)
Setting the '800_200.0' spectrum CPMG frequency 200.0 Hz.

relax> spectrometer.frequency(id='800_200.0', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_200.0', time=0.1)
Setting the '800_200.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_200.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_266.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_266.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_266.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         1163725.0    
:2@N         143684.0     

relax> relax_disp.exp_type(spectrum_id='800_266.6666', exp_type='CPMG')
Setting the '800_266.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_266.6666', cpmg_frq=266.6666)
Setting the '800_266.6666' spectrum CPMG frequency 266.6666 Hz.

relax> spectrometer.frequency(id='800_266.6666', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_266.6666', time=0.1)
Setting the '800_266.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_266.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_333.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_333.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_333.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         2165783.0    
:2@N         267408.0     

relax> relax_disp.exp_type(spectrum_id='800_333.3333', exp_type='CPMG')
Setting the '800_333.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_333.3333', cpmg_frq=333.3333)
Setting the '800_333.3333' spectrum CPMG frequency 333.3333 Hz.

relax> spectrometer.frequency(id='800_333.3333', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_333.3333', time=0.1)
Setting the '800_333.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_333.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_400.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_400.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_400.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         3613238.0    
:2@N         446125.0     

relax> relax_disp.exp_type(spectrum_id='800_400.0', exp_type='CPMG')
Setting the '800_400.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_400.0', cpmg_frq=400.0)
Setting the '800_400.0' spectrum CPMG frequency 400.0 Hz.

relax> spectrometer.frequency(id='800_400.0', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_400.0', time=0.1)
Setting the '800_400.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_400.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_466.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_466.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_466.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         5471501.0    
:2@N         675564.0     

relax> relax_disp.exp_type(spectrum_id='800_466.6666', exp_type='CPMG')
Setting the '800_466.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_466.6666', cpmg_frq=466.6666)
Setting the '800_466.6666' spectrum CPMG frequency 466.6666 Hz.

relax> spectrometer.frequency(id='800_466.6666', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_466.6666', time=0.1)
Setting the '800_466.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_466.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_533.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_533.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_533.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity    
:1@N         7643511.0    
:2@N         943742.0     

relax> relax_disp.exp_type(spectrum_id='800_533.3333', exp_type='CPMG')
Setting the '800_533.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_533.3333', cpmg_frq=533.3333)
Setting the '800_533.3333' spectrum CPMG frequency 533.3333 Hz.

relax> spectrometer.frequency(id='800_533.3333', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_533.3333', time=0.1)
Setting the '800_533.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_533.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_600.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_600.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_600.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         10006312.0    
:2@N         1235476.0     

relax> relax_disp.exp_type(spectrum_id='800_600.0', exp_type='CPMG')
Setting the '800_600.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_600.0', cpmg_frq=600.0)
Setting the '800_600.0' spectrum CPMG frequency 600.0 Hz.

relax> spectrometer.frequency(id='800_600.0', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_600.0', time=0.1)
Setting the '800_600.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_600.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_666.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_666.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_666.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         12442494.0    
:2@N         1536271.0     

relax> relax_disp.exp_type(spectrum_id='800_666.6666', exp_type='CPMG')
Setting the '800_666.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_666.6666', cpmg_frq=666.6666)
Setting the '800_666.6666' spectrum CPMG frequency 666.6666 Hz.

relax> spectrometer.frequency(id='800_666.6666', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_666.6666', time=0.1)
Setting the '800_666.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_666.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_733.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_733.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_733.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         14857390.0    
:2@N         1834437.0     

relax> relax_disp.exp_type(spectrum_id='800_733.3333', exp_type='CPMG')
Setting the '800_733.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_733.3333', cpmg_frq=733.3333)
Setting the '800_733.3333' spectrum CPMG frequency 733.3333 Hz.

relax> spectrometer.frequency(id='800_733.3333', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_733.3333', time=0.1)
Setting the '800_733.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_733.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_800.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_800.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_800.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         17183791.0    
:2@N         2121677.0     

relax> relax_disp.exp_type(spectrum_id='800_800.0', exp_type='CPMG')
Setting the '800_800.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_800.0', cpmg_frq=800.0)
Setting the '800_800.0' spectrum CPMG frequency 800.0 Hz.

relax> spectrometer.frequency(id='800_800.0', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_800.0', time=0.1)
Setting the '800_800.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_800.0', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_866.6666.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_866.6666', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_866.6666.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         19379469.0    
:2@N         2392777.0     

relax> relax_disp.exp_type(spectrum_id='800_866.6666', exp_type='CPMG')
Setting the '800_866.6666' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_866.6666', cpmg_frq=866.6666)
Setting the '800_866.6666' spectrum CPMG frequency 866.6666 Hz.

relax> spectrometer.frequency(id='800_866.6666', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_866.6666', time=0.1)
Setting the '800_866.6666' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_866.6666', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_933.3333.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_933.3333', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_933.3333.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         21421871.0    
:2@N         2644952.0     

relax> relax_disp.exp_type(spectrum_id='800_933.3333', exp_type='CPMG')
Setting the '800_933.3333' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_933.3333', cpmg_frq=933.3333)
Setting the '800_933.3333' spectrum CPMG frequency 933.3333 Hz.

relax> spectrometer.frequency(id='800_933.3333', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_933.3333', time=0.1)
Setting the '800_933.3333' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_933.3333', spin_id=None)

relax> spectrum.read_intensities(file='nu_800MHz_1000.0.list', dir='/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site', spectrum_id='800_1000.0', dim=1, int_method='height', int_col=None, spin_id_col=None, mol_name_col=None, res_num_col=None, res_name_col=None, spin_num_col=None, spin_name_col=None, sep=None, spin_id=None, ncproc=None)
Opening the file '/data/relax/branches/relax_disp/test_suite/shared_data/dispersion/lm63_3site/nu_800MHz_1000.0.list' for reading.
Sparky formatted data file.

Number of header lines found: 1
2D peak list detected.

The following intensities have been loaded into the relax data store:

# Spin_ID    Intensity     
:1@N         23302519.0    
:2@N         2877155.0     

relax> relax_disp.exp_type(spectrum_id='800_1000.0', exp_type='CPMG')
Setting the '800_1000.0' spectrum tothe CPMG-type experiment.

relax> relax_disp.cpmg_frq(spectrum_id='800_1000.0', cpmg_frq=1000.0)
Setting the '800_1000.0' spectrum CPMG frequency 1000.0 Hz.

relax> spectrometer.frequency(id='800_1000.0', frq=800000000.0, units='Hz')
RelaxWarning: The precise spectrometer frequency should be suppled, a value such as 500000000 or 5e8 for a 500 MHz machine is not acceptable.  Please see the 'sfrq' parameter in the Varian procpar file or the 'SFO1' parameter in the Bruker acqus file.

relax> relax_disp.relax_time(spectrum_id='800_1000.0', time=0.1)
Setting the '800_1000.0' spectrum relaxation time period to 0.1 s.

relax> spectrum.baseplane_rmsd(error=1000000.0, spectrum_id='800_1000.0', spin_id=None)

relax> spectrum.error_analysis(subset=['500_reference', '500_66.6666', '500_133.3333', '500_200.0', '500_266.6666', '500_333.3333', '500_400.0', '500_466.6666', '500_533.3333', '500_600.0', '500_666.6666', '500_733.3333', '500_800.0', '500_866.6666', '500_933.3333', '500_1000.0'])
Intensity measure:  Peak heights.
Replicated spectra:  No.
Spectra ID subset ignored.

relax> spectrum.error_analysis(subset=['800_reference', '800_66.6666', '800_133.3333', '800_200.0', '800_266.6666', '800_333.3333', '800_400.0', '800_466.6666', '800_533.3333', '800_600.0', '800_666.6666', '800_733.3333', '800_800.0', '800_866.6666', '800_933.3333', '800_1000.0'])
Intensity measure:  Peak heights.
Replicated spectra:  No.
Spectra ID subset ignored.




=======================================
= Relaxation dispersion auto-analysis =
=======================================

Skipping the error analysis as it has already been performed.



---------------------
- The 'R2eff' model -
---------------------


relax> pipe.copy(pipe_from='base pipe', pipe_to='R2eff', bundle_to='relax_disp')

relax> pipe.switch(pipe_name='R2eff')

relax> relax_disp.select_model(model='R2eff')
R2eff/R1rho value and error determination.

relax> calc(verbosity=1)
Calculating the R2eff/R1rho values for fixed relaxation time period data.
Spin ':1@N'.
Spin ':2@N'.

relax> relax_disp.plot_disp_curves(dir='./R2eff', force=True)
Opening the file './R2eff/disp_1_N.agr' for writing.
Opening the file './R2eff/disp_2_N.agr' for writing.
Opening the file './R2eff/grace2images.py' for writing.

relax> value.write(param='r2eff', file='r2eff.out', dir='./R2eff', scaling=1.0, comment=None, bc=False, force=True)
Opening the file './R2eff/r2eff.out' for writing.

relax> grace.write(x_data_type='res_num', y_data_type='r2eff', spin_id=None, plot_data='value', file='r2eff.agr', dir='./R2eff', force=True, norm=False)
Opening the file './R2eff/r2eff.agr' for writing.

relax> results.write(file='results', dir='./R2eff', compress_type=1, force=True)
Opening the file './R2eff/results.bz2' for writing.
RelaxWarning: Model selection in the dispersion auto-analysis has been skipped as only 0 models have been optimised.

relax> state.save(state='final_state', dir='.', compress_type=1, force=True)
Opening the file './final_state.bz2' for writing.

relax> state.save(state='r2eff_values', dir=None, compress_type=1, force=True)
Opening the file 'r2eff_values.bz2' for writing.

