Spin loop

View results per spin

1. Looking at the contents of the spin viewer window in the GUI,
2. Opening a relax results or state XML file in a text editor,
3. Looking at the cdp.mol[i].res[j].spin[k] data structure.

Looping over cdp

print cdp.mol
for resiob in cdp.mol[0].res:
    print resiob.name, resiob.num, resiob.spin[0].kez

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]

Looping over spin

from pipe_control.mol_res_spin import spin_loop
for spin, spin_id in spin_loop(return_id=True, skip_desel=True):
    print("Spin '%s', model '%s'" % (spin_id, spin.model))

To see available information in the spin class

dir(spin)
['__class__', '__clone__', '__deepcopy__', '__delattr__', '__dict__', '__doc__', '__format__', '__getattribute__', '__hash__', '__init__', 
'__module__', '__new__', '__reduce__', '__reduce_ex__', '__repr__', '__setattr__', '__sizeof__', '__str__', 
'__subclasshook__', '__weakref__', '_back_compat_hook', '_back_compat_hook_mf_data', '_back_compat_hook_ri_data', 
'_mol_index', '_mol_name', '_res_index', '_res_name', '_res_num', '_spin_ids', '_spin_index', 
'chi2', 'chi2_sim', 'f_count', 'f_count_sim', 'g_count', 'g_count_sim', 'h_count', 'h_count_sim', 'intensities', 'intensity_err', 'is_empty', 
'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']