Re: error while running relax-GUI tutorial
Hi Prem,
From the error message, this is within the automated analysis for
relaxation dispersion. Creating the data pipe 'R2eff - relax_disp
(Mon Nov 17 10:50:08 2014)' can only happen once, as the 'R2eff' model
is only optimised once (there is a loop over all models). There is
only one thing I can think of, and that is that the analysis was run
with OpenMPI. However if the --multi='mpi4py' part of the full
command:
$ mpirun -np 8 relax --multi='mpi4py'
is missing, as:
$ mpirun -np 8 relax
Then this problem might be encountered. Could that be what happened?
Another cause could be if the 'R2eff' model is passed into the
dispersion auto-analysis more than once in the model list though, as
you are using the GUI, this is not possible.
Cheers,
Edward
On 18 November 2014 at 22:58, Prem Raj Joseph prbj123re...@gmail.com wrote:
Hello Edward,
I tried the GUI version of the setup again for the relaxation dispersion
(on the test data) and it ran without any error this time. Its possible I
made some mistake during the setup thr last time.
Thank again for the help
Prem
On Tue, Nov 18, 2014 at 5:27 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Troels and Prem,
Troels, for a suggestion for improving the script in your tutorial,
you could use:
from time import asctime, localtime
pipe_bundle = relax_disp (%s) % asctime(localtime())
pipe_name = origin - %s % pipe_bundle
This is how the new analysis wizard in relax creates these names
(
http://www.nmr-relax.com/api/3.3/gui.analyses.wizard-pysrc.html#Data_pipe_page.on_display
).
This script really saves a lot of time. But, as it does not replicate
the bug, Prem, could you still create the bug report and include all
steps required to produce the error you observed?
Cheers,
Edward
On 18 November 2014 12:08, Troels Emtekær Linnet tlin...@nmr-relax.com
wrote:
Hi Prem.
I added the tutorial here:
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
I tried to take power of the scripting, to get around the tedious work on
defining the experiment settings for all spectra.
So this script should take you to the end point before staring the
analysis.
Best
Troels
2014-11-18 11:51 GMT+01:00 Troels Emtekær Linnet tlin...@nmr-relax.com
:
Dear Prem.
Welcome to the mailing list!
I guess that you mean the manual at:
http://www.nmr-relax.com/manual/Contents.html
The relaxation dispersion auto-analysis in the GUI
http://www.nmr-relax.com/manual/The_relaxation_dispersion_auto_analysis_in_the_GUI.html
Where the test data is in:
test_suite/shared_data/dispersion/Hansen
I will write it up here as a script instead.
This goes a little faster testing.
You can also find more inspiration at the wiki:
http://wiki.nmr-relax.com
http://wiki.nmr-relax.com/Category:Tutorials
In terminal
mkdir -p $HOME/test
cd $HOME/test
gedit test.py
Then I build the script onwards.
I run relax repeatedly, to execute code. Then I write new code in the
script, and run again.
relax test.py
When I am satisfied, you can then do like this.
relax -g -t log.txt
User functions - Script - test.py
THEN:
View - Data pipe editor - Right click on pipe - Associate with a new
Auto analysis
This should bring you to a window, where all settings have been set.
Relaxations dispersion models: ['R2eff', 'No Rex', 'CR72', 'NS CPMG
2-site
expanded']
Grid increements: 11 (For speed-up in test phase)
Monte-Carlo simulations number: 5 (For speed up in test phase)
Then a quick click on spin.isotope function, and GO.
test.py
#python modules
import os
import glob
# relax modules
from lib.io import sort_filenames
# Set path to data
data =
'/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/test_suite/shared_data/dispersion/Hansen'
# Create the data pipe.
pipe_name = 'origin - relax_disp (Tue Nov 18 10:39:36 2014)'
pipe_bundle = 'relax_disp (Tue Nov 18 10:39:36 2014)'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle,
pipe_type='relax_disp')
# Create spin to hold data.
sequence.read(file='fake_sequence.in', dir=data, res_num_col=1,
res_name_col=2)
deselect.read(file='unresolved', dir=data+os.sep+'500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, boolean='AND',
change_all=False)
deselect.read(file='unresolved', dir=data+os.sep+'800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
boolean='AND', change_all=False)
# Give the spins attributes.
spin.isotope(isotope='15N', spin_id='@*', force=True)
spin.name(name='N')
# Do for 800.
###
# Change directory.
os.chdir(data + os.sep + '500_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist500 = glob.glob('*.in_sparky')
flist500 = sort_filenames(filenames=flist500)
# Make
Re: error while running relax-GUI tutorial
Hello Troels and Edwards,
The modified tutorial that you sent me worked fine.
Looks like I might have done some mistake while setting up the run using
the original GUI tutorial for relaxation dispersion. I will try the
original tutorial again to make sure the setup was fine. if the error still
pops up, I will create the bug report.
Thanks again
Prem
On Tue, Nov 18, 2014 at 5:08 AM, Troels Emtekær Linnet
tlin...@nmr-relax.com wrote:
Hi Prem.
I added the tutorial here:
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
I tried to take power of the scripting, to get around the tedious work on
defining the experiment settings for all spectra.
So this script should take you to the end point before staring the
analysis.
Best
Troels
2014-11-18 11:51 GMT+01:00 Troels Emtekær Linnet tlin...@nmr-relax.com:
Dear Prem.
Welcome to the mailing list!
I guess that you mean the manual at:
http://www.nmr-relax.com/manual/Contents.html
The relaxation dispersion auto-analysis in the GUI
http://www.nmr-relax.com/manual/The_relaxation_dispersion_auto_analysis_in_the_GUI.html
Where the test data is in:
test_suite/shared_data/dispersion/Hansen
I will write it up here as a script instead.
This goes a little faster testing.
You can also find more inspiration at the wiki:
http://wiki.nmr-relax.com
http://wiki.nmr-relax.com/Category:Tutorials
In terminal
mkdir -p $HOME/test
cd $HOME/test
gedit test.py
Then I build the script onwards.
I run relax repeatedly, to execute code. Then I write new code in the
script, and run again.
relax test.py
When I am satisfied, you can then do like this.
relax -g -t log.txt
User functions - Script - test.py
THEN:
View - Data pipe editor - Right click on pipe - Associate with a new
Auto analysis
This should bring you to a window, where all settings have been set.
Relaxations dispersion models: ['R2eff', 'No Rex', 'CR72', 'NS CPMG
2-site expanded']
Grid increements: 11 (For speed-up in test phase)
Monte-Carlo simulations number: 5 (For speed up in test phase)
Then a quick click on spin.isotope function, and GO.
test.py
#python modules
import os
import glob
# relax modules
from lib.io import sort_filenames
# Set path to data
data =
'/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/test_suite/shared_data/dispersion/Hansen'
# Create the data pipe.
pipe_name = 'origin - relax_disp (Tue Nov 18 10:39:36 2014)'
pipe_bundle = 'relax_disp (Tue Nov 18 10:39:36 2014)'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle,
pipe_type='relax_disp')
# Create spin to hold data.
sequence.read(file='fake_sequence.in', dir=data, res_num_col=1,
res_name_col=2)
deselect.read(file='unresolved', dir=data+os.sep+'500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, boolean='AND',
change_all=False)
deselect.read(file='unresolved', dir=data+os.sep+'800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
boolean='AND', change_all=False)
# Give the spins attributes.
spin.isotope(isotope='15N', spin_id='@*', force=True)
spin.name(name='N')
# Do for 800.
###
# Change directory.
os.chdir(data + os.sep + '500_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist500 = glob.glob('*.in_sparky')
flist500 = sort_filenames(filenames=flist500)
# Make ID
ID500 = []
for f in flist500: ID500.append(500_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist500, spectrum_id=ID500)
# Repeat for the replicated spectra.
flist500rep = glob.glob('*in.bis_sparky')
flist500rep = sort_filenames(filenames=flist500rep)
# Make ID
ID500rep = []
for f in flist500rep:
ID500rep.append(500_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist500rep, spectrum_id=ID500rep)
# Then map replicated
for b_id in ID500rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
# Then repeat for 800.
###
# Change directory.
os.chdir(data + os.sep + '800_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist800 = glob.glob('*.in_sparky')
flist800 = sort_filenames(filenames=flist800)
# Make ID
ID800 = []
for f in flist800: ID800.append(800_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist800, spectrum_id=ID800)
# Repeat for the replicated spectra.
flist800rep = glob.glob('*in.bis_sparky')
flist800rep = sort_filenames(filenames=flist800rep)
# Make ID
ID800rep = []
for f in flist800rep:
ID800rep.append(800_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist800rep, spectrum_id=ID800rep)
# Then map replicated
for b_id in ID800rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
Re: error while running relax-GUI tutorial
Hello Edward,
I tried the GUI version of the setup again for the relaxation dispersion
(on the test data) and it ran without any error this time. Its possible I
made some mistake during the setup thr last time.
Thank again for the help
Prem
On Tue, Nov 18, 2014 at 5:27 AM, Edward d'Auvergne edw...@nmr-relax.com
wrote:
Hi Troels and Prem,
Troels, for a suggestion for improving the script in your tutorial,
you could use:
from time import asctime, localtime
pipe_bundle = relax_disp (%s) % asctime(localtime())
pipe_name = origin - %s % pipe_bundle
This is how the new analysis wizard in relax creates these names
(
http://www.nmr-relax.com/api/3.3/gui.analyses.wizard-pysrc.html#Data_pipe_page.on_display
).
This script really saves a lot of time. But, as it does not replicate
the bug, Prem, could you still create the bug report and include all
steps required to produce the error you observed?
Cheers,
Edward
On 18 November 2014 12:08, Troels Emtekær Linnet tlin...@nmr-relax.com
wrote:
Hi Prem.
I added the tutorial here:
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
I tried to take power of the scripting, to get around the tedious work on
defining the experiment settings for all spectra.
So this script should take you to the end point before staring the
analysis.
Best
Troels
2014-11-18 11:51 GMT+01:00 Troels Emtekær Linnet tlin...@nmr-relax.com
:
Dear Prem.
Welcome to the mailing list!
I guess that you mean the manual at:
http://www.nmr-relax.com/manual/Contents.html
The relaxation dispersion auto-analysis in the GUI
http://www.nmr-relax.com/manual/The_relaxation_dispersion_auto_analysis_in_the_GUI.html
Where the test data is in:
test_suite/shared_data/dispersion/Hansen
I will write it up here as a script instead.
This goes a little faster testing.
You can also find more inspiration at the wiki:
http://wiki.nmr-relax.com
http://wiki.nmr-relax.com/Category:Tutorials
In terminal
mkdir -p $HOME/test
cd $HOME/test
gedit test.py
Then I build the script onwards.
I run relax repeatedly, to execute code. Then I write new code in the
script, and run again.
relax test.py
When I am satisfied, you can then do like this.
relax -g -t log.txt
User functions - Script - test.py
THEN:
View - Data pipe editor - Right click on pipe - Associate with a new
Auto analysis
This should bring you to a window, where all settings have been set.
Relaxations dispersion models: ['R2eff', 'No Rex', 'CR72', 'NS CPMG
2-site
expanded']
Grid increements: 11 (For speed-up in test phase)
Monte-Carlo simulations number: 5 (For speed up in test phase)
Then a quick click on spin.isotope function, and GO.
test.py
#python modules
import os
import glob
# relax modules
from lib.io import sort_filenames
# Set path to data
data =
'/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/test_suite/shared_data/dispersion/Hansen'
# Create the data pipe.
pipe_name = 'origin - relax_disp (Tue Nov 18 10:39:36 2014)'
pipe_bundle = 'relax_disp (Tue Nov 18 10:39:36 2014)'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle,
pipe_type='relax_disp')
# Create spin to hold data.
sequence.read(file='fake_sequence.in', dir=data, res_num_col=1,
res_name_col=2)
deselect.read(file='unresolved', dir=data+os.sep+'500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, boolean='AND',
change_all=False)
deselect.read(file='unresolved', dir=data+os.sep+'800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
boolean='AND', change_all=False)
# Give the spins attributes.
spin.isotope(isotope='15N', spin_id='@*', force=True)
spin.name(name='N')
# Do for 800.
###
# Change directory.
os.chdir(data + os.sep + '500_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist500 = glob.glob('*.in_sparky')
flist500 = sort_filenames(filenames=flist500)
# Make ID
ID500 = []
for f in flist500: ID500.append(500_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist500, spectrum_id=ID500)
# Repeat for the replicated spectra.
flist500rep = glob.glob('*in.bis_sparky')
flist500rep = sort_filenames(filenames=flist500rep)
# Make ID
ID500rep = []
for f in flist500rep:
ID500rep.append(500_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist500rep, spectrum_id=ID500rep)
# Then map replicated
for b_id in ID500rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
# Then repeat for 800.
###
# Change directory.
os.chdir(data + os.sep + '800_MHz')
# Get the file list, and sort the file list Alphanumeric.
Re: error while running relax-GUI tutorial
Hi Prem.
I added the tutorial here:
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
I tried to take power of the scripting, to get around the tedious work on
defining the experiment settings for all spectra.
So this script should take you to the end point before staring the
analysis.
Best
Troels
2014-11-18 11:51 GMT+01:00 Troels Emtekær Linnet tlin...@nmr-relax.com:
Dear Prem.
Welcome to the mailing list!
I guess that you mean the manual at:
http://www.nmr-relax.com/manual/Contents.html
The relaxation dispersion auto-analysis in the GUI
http://www.nmr-relax.com/manual/The_relaxation_dispersion_auto_analysis_in_the_GUI.html
Where the test data is in:
test_suite/shared_data/dispersion/Hansen
I will write it up here as a script instead.
This goes a little faster testing.
You can also find more inspiration at the wiki:
http://wiki.nmr-relax.com
http://wiki.nmr-relax.com/Category:Tutorials
In terminal
mkdir -p $HOME/test
cd $HOME/test
gedit test.py
Then I build the script onwards.
I run relax repeatedly, to execute code. Then I write new code in the
script, and run again.
relax test.py
When I am satisfied, you can then do like this.
relax -g -t log.txt
User functions - Script - test.py
THEN:
View - Data pipe editor - Right click on pipe - Associate with a new
Auto analysis
This should bring you to a window, where all settings have been set.
Relaxations dispersion models: ['R2eff', 'No Rex', 'CR72', 'NS CPMG 2-site
expanded']
Grid increements: 11 (For speed-up in test phase)
Monte-Carlo simulations number: 5 (For speed up in test phase)
Then a quick click on spin.isotope function, and GO.
test.py
#python modules
import os
import glob
# relax modules
from lib.io import sort_filenames
# Set path to data
data =
'/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/test_suite/shared_data/dispersion/Hansen'
# Create the data pipe.
pipe_name = 'origin - relax_disp (Tue Nov 18 10:39:36 2014)'
pipe_bundle = 'relax_disp (Tue Nov 18 10:39:36 2014)'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle,
pipe_type='relax_disp')
# Create spin to hold data.
sequence.read(file='fake_sequence.in', dir=data, res_num_col=1,
res_name_col=2)
deselect.read(file='unresolved', dir=data+os.sep+'500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, boolean='AND',
change_all=False)
deselect.read(file='unresolved', dir=data+os.sep+'800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
boolean='AND', change_all=False)
# Give the spins attributes.
spin.isotope(isotope='15N', spin_id='@*', force=True)
spin.name(name='N')
# Do for 800.
###
# Change directory.
os.chdir(data + os.sep + '500_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist500 = glob.glob('*.in_sparky')
flist500 = sort_filenames(filenames=flist500)
# Make ID
ID500 = []
for f in flist500: ID500.append(500_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist500, spectrum_id=ID500)
# Repeat for the replicated spectra.
flist500rep = glob.glob('*in.bis_sparky')
flist500rep = sort_filenames(filenames=flist500rep)
# Make ID
ID500rep = []
for f in flist500rep:
ID500rep.append(500_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist500rep, spectrum_id=ID500rep)
# Then map replicated
for b_id in ID500rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
# Then repeat for 800.
###
# Change directory.
os.chdir(data + os.sep + '800_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist800 = glob.glob('*.in_sparky')
flist800 = sort_filenames(filenames=flist800)
# Make ID
ID800 = []
for f in flist800: ID800.append(800_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist800, spectrum_id=ID800)
# Repeat for the replicated spectra.
flist800rep = glob.glob('*in.bis_sparky')
flist800rep = sort_filenames(filenames=flist800rep)
# Make ID
ID800rep = []
for f in flist800rep:
ID800rep.append(800_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist800rep, spectrum_id=ID800rep)
# Then map replicated
for b_id in ID800rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
print len(ID500), len(ID500rep), len(ID800), len(ID800rep)
# Then set spectrum properties
all_ID = ID500 + ID500rep + ID800 + ID800rep
for cur_id in all_ID:
# Split from name
sfrq_str, vcpmg_str = cur_id.split(_)
if vcpmg_str == 'reference':
vcpmg = None
else:
vcpmg = float(vcpmg_str.split(b)[0])
print cur_id, sfrq_str, vcpmg
# Set the current experiment type.
Re: error while running relax-GUI tutorial
Hi Troels,
For the tutorial at
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
, I would suggest also adding that relax can be run using OpenMPI to
speed up the relaxation dispersion analysis. So that if you have a
machine with 8 cores and OpenMPI and python-mpi4py installed
(http://www.nmr-relax.com/manual/The_multi_processor_framework.html),
you can run relax with 7 slaves by typing:
$ mpirun -n 8 relax --multi='mpi4py' --gui --tee my.log
Regards,
Edward
On 18 November 2014 12:27, Edward d'Auvergne edw...@nmr-relax.com wrote:
Hi Troels and Prem,
Troels, for a suggestion for improving the script in your tutorial,
you could use:
from time import asctime, localtime
pipe_bundle = relax_disp (%s) % asctime(localtime())
pipe_name = origin - %s % pipe_bundle
This is how the new analysis wizard in relax creates these names
(http://www.nmr-relax.com/api/3.3/gui.analyses.wizard-pysrc.html#Data_pipe_page.on_display).
This script really saves a lot of time. But, as it does not replicate
the bug, Prem, could you still create the bug report and include all
steps required to produce the error you observed?
Cheers,
Edward
On 18 November 2014 12:08, Troels Emtekær Linnet tlin...@nmr-relax.com
wrote:
Hi Prem.
I added the tutorial here:
http://wiki.nmr-relax.com/Tutorial_for_The_relaxation_dispersion_auto-analysis_in_the_GUI
I tried to take power of the scripting, to get around the tedious work on
defining the experiment settings for all spectra.
So this script should take you to the end point before staring the
analysis.
Best
Troels
2014-11-18 11:51 GMT+01:00 Troels Emtekær Linnet tlin...@nmr-relax.com:
Dear Prem.
Welcome to the mailing list!
I guess that you mean the manual at:
http://www.nmr-relax.com/manual/Contents.html
The relaxation dispersion auto-analysis in the GUI
http://www.nmr-relax.com/manual/The_relaxation_dispersion_auto_analysis_in_the_GUI.html
Where the test data is in:
test_suite/shared_data/dispersion/Hansen
I will write it up here as a script instead.
This goes a little faster testing.
You can also find more inspiration at the wiki:
http://wiki.nmr-relax.com
http://wiki.nmr-relax.com/Category:Tutorials
In terminal
mkdir -p $HOME/test
cd $HOME/test
gedit test.py
Then I build the script onwards.
I run relax repeatedly, to execute code. Then I write new code in the
script, and run again.
relax test.py
When I am satisfied, you can then do like this.
relax -g -t log.txt
User functions - Script - test.py
THEN:
View - Data pipe editor - Right click on pipe - Associate with a new
Auto analysis
This should bring you to a window, where all settings have been set.
Relaxations dispersion models: ['R2eff', 'No Rex', 'CR72', 'NS CPMG 2-site
expanded']
Grid increements: 11 (For speed-up in test phase)
Monte-Carlo simulations number: 5 (For speed up in test phase)
Then a quick click on spin.isotope function, and GO.
test.py
#python modules
import os
import glob
# relax modules
from lib.io import sort_filenames
# Set path to data
data =
'/sbinlab2/tlinnet/software/NMR-relax/relax_trunk/test_suite/shared_data/dispersion/Hansen'
# Create the data pipe.
pipe_name = 'origin - relax_disp (Tue Nov 18 10:39:36 2014)'
pipe_bundle = 'relax_disp (Tue Nov 18 10:39:36 2014)'
pipe.create(pipe_name=pipe_name, bundle=pipe_bundle,
pipe_type='relax_disp')
# Create spin to hold data.
sequence.read(file='fake_sequence.in', dir=data, res_num_col=1,
res_name_col=2)
deselect.read(file='unresolved', dir=data+os.sep+'500_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, boolean='AND',
change_all=False)
deselect.read(file='unresolved', dir=data+os.sep+'800_MHz',
spin_id_col=None, mol_name_col=None, res_num_col=1, res_name_col=2,
boolean='AND', change_all=False)
# Give the spins attributes.
spin.isotope(isotope='15N', spin_id='@*', force=True)
spin.name(name='N')
# Do for 800.
###
# Change directory.
os.chdir(data + os.sep + '500_MHz')
# Get the file list, and sort the file list Alphanumeric.
flist500 = glob.glob('*.in_sparky')
flist500 = sort_filenames(filenames=flist500)
# Make ID
ID500 = []
for f in flist500: ID500.append(500_+f.split(.in_sparky)[0])
# Then Read
spectrum.read_intensities(file=flist500, spectrum_id=ID500)
# Repeat for the replicated spectra.
flist500rep = glob.glob('*in.bis_sparky')
flist500rep = sort_filenames(filenames=flist500rep)
# Make ID
ID500rep = []
for f in flist500rep:
ID500rep.append(500_+f.split(.in.bis_sparky)[0]+'b')
# Then Read
spectrum.read_intensities(file=flist500rep, spectrum_id=ID500rep)
# Then map replicated
for b_id in ID500rep:
a_id = b_id[:-1]
spectrum.replicated(spectrum_ids=[a_id, b_id])
# Then check
print cdp.replicates
# Then repeat for 800.
###
# Change
