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Tutorial for the relaxation dispersion auto-analysis in the GUI

114 bytes added, 18:37, 6 November 2015

→‎Tutorial: Formatting improvements.

We run relax repeatedly, to execute code. Then we write new code in the script, and run again.

<source lang="bash">relax test.py</source>

When we are satisfied, one can then do like this.

Start relax

<source lang="bash">relax -g -t log.txt</source>

Then do

User functions -> Script -> test.py

# Make ID.

ID500 = []

for f in flist500: ID500.append("500_"+f.split(".in_sparky")[0])

# Then read.

# Make ID.

ID500rep = []

for f in flist500rep: ID500rep.append("500_"+f.split(".in.bis_sparky")[0]+'b')

# Then read.

# Then check.

print (cdp.replicates)

# Then repeat for 800.

# Make ID.

ID800 = []

for f in flist800: ID800.append("800_"+f.split(".in_sparky")[0])

# Then read.

# Make ID.

ID800rep = []

for f in flist800rep: ID800rep.append("800_"+f.split(".in.bis_sparky")[0]+'b')

# Then read.

# Then check.

print (cdp.replicates)print ("%s %s %s %s" % (len(ID500), len(ID500rep), len(ID800), len(ID800rep)))

# Then set spectrum properties.

else:

vcpmg = float(vcpmg_str.split("b")[0])

print ("%s %s %s" % (cur_id, sfrq_str, vcpmg))

# Set the current experiment type.

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