Author: bugman
Date: Sun Jan 11 19:05:40 2009
New Revision: 8392
URL: http://svn.gna.org/viewcvs/relax?rev=8392&view=rev
Log:
Started to dump the relaxation data into the BMRB file.
Much work is still required and the spin specific values are still not there.
Modified:
branches/bmrb/specific_fns/model_free/bmrb.py
Modified: branches/bmrb/specific_fns/model_free/bmrb.py
URL:
http://svn.gna.org/viewcvs/relax/branches/bmrb/specific_fns/model_free/bmrb.py?rev=8392&r1=8391&r2=8392&view=diff
==============================================================================
--- branches/bmrb/specific_fns/model_free/bmrb.py (original)
+++ branches/bmrb/specific_fns/model_free/bmrb.py Sun Jan 11 19:05:40 2009
@@ -21,7 +21,11 @@
###############################################################################
# relax module imports.
+from generic_fns.mol_res_spin import spin_loop
+from generic_fns.pipes import get_pipe
from pystarlib.File import File
+from pystarlib.SaveFrame import SaveFrame
+from pystarlib.TagTable import TagTable
class Bmrb:
@@ -51,5 +55,46 @@
# Initialise the pystarlib File object.
file = File(title='relax_model_free_results', filename=file_path)
+ # Get the current data pipe.
+ cdp = get_pipe()
+
+ # Store the spin specific data in lists for later use.
+ for spin in spin_loop():
+ pass
+
+ # Relaxation data save frames.
+ for i in range(cdp.num_ri):
+ # Data type labels.
+ if cdp.ri_labels[i] == 'R1':
+ ri_label = 'T1'
+ coherence = 'Nz'
+ elif cdp.ri_labels[i] == 'R2':
+ ri_label = 'T2'
+ coherence = 'Ny'
+ elif cdp.ri_labels[i] == 'NOE':
+ ri_label = 'NOE'
+ coherence = 'Ny'
+
+ # Initialise the save frame.
+ frame = SaveFrame(title=cdp.ri_labels[i], text='hello')
+
+ # Specifics of the collected data.
+
frame.tagtables.append(TagTable(tagnames=['_Sample_conditions_label'],
tagvalues=[['$condition_one']]))
+
frame.tagtables.append(TagTable(tagnames=['_Spectrometer_frequency_1H'],
tagvalues=[[str(int(cdp.frq[cdp.remap_table[i]]/1e6))]]))
+ if ri_label in ['T1', 'T2']:
+
frame.tagtables.append(TagTable(tagnames=['_'+ri_label+'_coherence_type'],
tagvalues=[[coherence]]))
+
frame.tagtables.append(TagTable(tagnames=['_'+ri_label+'_value_units'],
tagvalues=[['1/s']]))
+
+ # The relaxation tag names.
+ tag_names = ['_Residue_seq_code', '_Residue_label', '_Atom_name',
'_'+ri_label+'_value', '_'+ri_label+'_value_error']
+
+ table = TagTable(title='hello', tagnames=tag_names,
tagvalues=[['0', '1', '2', '3', '4']])
+
+ # Add the tag table to the save frame.
+ frame.tagtables.append(table)
+
+ # Add the relaxation data save frame.
+ file.datanodes.append(frame)
+
# Write the contents to the STAR formatted file.
file.write()
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