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=== Looping over cdp ===
<source lang="python">
print cdp.mol
for resiob in cdp.mol[0].res:
print resiob.name, resiob.num
print dir(resiob)
['__class__', '__clone__', '__deepcopy__', '__delattr__', '__dict__', '__doc__', '__format__', '__getattribute__', '__hash__',
'__init__', '__module__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__',
'__subclasshook__', '__weakref__', '_mol_index', '_mol_name', '_res_index', '_spin_name_count', '_spin_num_count',
'is_empty', 'name', 'num', 'spin']
</source>
no edit summary
The spin loop is a powerful concept built into the relax data model for allowing for programmatic access to the spin system information for power users.
== View results per spin ==
# Looking at the contents of the '''spin viewer''' window in the GUI,
# Opening a relax results or state XML file in a text editor,
# Looking at the cdp.mol[i].res[j].spin[k] data structure.
=== Looping over spin ===
The automated looping over all spin systems is provided by the <code>pipe_control.mol_res_spin.spin_loop()</code> function.
<source lang="python">
from pipe_control.mol_res_spin import spin_loop
for spincur_spin, spin_id cur_spin_id in spin_loop(return_id=True, skip_desel=True): print("Spin '%s', model '%s'" % (spin_idcur_spin_id, spincur_spin.model))
</source>
'isotope', 'iter', 'iter_sim', 'kex', 'kex_err', 'kex_sim', 'model', 'name', 'num', 'params', 'phi_ex', 'phi_ex_err',
'phi_ex_sim', 'r2', 'r2_err', 'r2_sim', 'r2eff', 'r2eff_bc', 'r2eff_err', 'r2eff_sim', 'select', 'select_sim', 'warning', 'warning_sim']
</source>
=== Looping over cdp ===
<source lang="python">
print cdp.mol
for resiob in cdp.mol[0].res:
print resiob.name, resiob.num, resiob.spin[0].kex, resiob.spin[0].model
print dir(resiob)
['__class__', '__clone__', '__deepcopy__', '__delattr__', '__dict__', '__doc__', '__format__', '__getattribute__', '__hash__',
'__init__', '__module__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__',
'__subclasshook__', '__weakref__', '_mol_index', '_mol_name', '_res_index', '_spin_name_count', '_spin_num_count',
'is_empty', 'name', 'num', 'spin']
print resiob.spin[0]
Class containing all the spin system specific data.
Objects:
chi2: 11.874300873564689
chi2_sim: [14.523790384116937, 10.421984394434467, 5.782991669673739]
f_count: 4346
f_count_sim: [3091, 3066, 3088]
g_count: 0
g_count_sim: [0, 0, 0]
h_count: 0
h_count_sim: [0, 0, 0]
intensities: {...}
intensity_err: {...}
isotope: '15N'
iter: 2321
iter_sim: [1445, 1489, 1499]
kex: 1518.3336310465504
kex_err: 24.718400260552574
kex_sim: [1547.3705743455107, 1500.7295092586053, 1509.8565144042634]
model: 'LM63'
name: 'N'
num: 299
params: ['r2', 'phi_ex', 'kex']
phi_ex: 0.03280687317441723
phi_ex_err: 0.0010729815517414483
phi_ex_sim: [0.032435172864419055, 0.03258987358910283, 0.0343661464342843]
r2: [4.368523460822981]
r2_err: [0.08171058470725454]
r2_sim: [[4.435626855491755], [4.4791162202194625], [4.320948059941103]]
r2eff: {...}
r2eff_bc: {...}
r2eff_err: {...}
r2eff_sim: [{...}]
select: True
select_sim: [True, True, True]
tex: 0.0003293083876798291
tex_err: 5.312950569801097e-06
tex_sim: [0.00032312880203986323, 0.0003331712989684673, 0.00033115729556413014]
warning: None
warning_sim: [None, None, None]
</source>
== See also ==
[[Category:Results]]
[[Category: List objects]]
