Ah ja ! I dont set the values back to the original back_calc!
I just do the Chi2 values. 2014-06-13 18:25 GMT+02:00 Edward d'Auvergne <[email protected]>: > You should run this side-by-side with trunk. In the trunk version of > this system test you also have None here, so it can't be that. > > Regards, > > Edward > > > On 13 June 2014 18:24, Troels Emtekær Linnet <[email protected]> > wrote: > > This looks weird > > > > The None for pA, dw, kex > > > > relax> relax_disp.select_model(model='NS CPMG 2-site expanded') > > The numerical solution for the 2-site Bloch-McConnell equations for SQ > CPMG > > experiments, expanded using Maple by Nikolai Skrynnikov. > > ('NS CPMG 2-site expanded', 'Ala', ':1@N', 'r2', 'SQ CPMG - 599.89086170 > > MHz', 2.0) > > ('NS CPMG 2-site expanded', 'Ala', ':1@N', 'r2', 'SQ CPMG - 499.89086170 > > MHz', 2.0) > > ('NS CPMG 2-site expanded', 'Ala', ':1@N', 'pA', None) > > ('NS CPMG 2-site expanded', 'Ala', ':1@N', 'dw', None) > > ('NS CPMG 2-site expanded', 'Ala', ':1@N', 'kex', None) > > > > > > 2014-06-13 18:17 GMT+02:00 Edward d'Auvergne <[email protected]>: > > > >> In trunk I see the same thing, but only for the first two > >> relax_disp.r2eff_read_spin user function calls. The rest are > >> different, see below. I'd have to look at what this system test is > >> doing. I don't understand why R2eff values are being read from > >> temporary files. > >> > >> Regards, > >> > >> Edward > >> > >> > >> P. S. From trunk I see: > >> > >> > >> relax> relax_disp.r2eff_read_spin(id='CPMG_599.9', spin_id=':1@N', > >> file='CPMG_599.9_1_N.txt', dir='/tmp/tmpj9iIQb', disp_point_col=1, > >> offset_col=None, data_col=2, error_col=3, sep=None) > >> Opening the file '/tmp/tmpj9iIQb/CPMG_599.9_1_N.txt' for reading. > >> The following R2eff/R1rho data has been loaded into the relax data > store: > >> > >> # R2eff_key Disp_point > >> R2eff R2eff_error > >> sq_cpmg_599.89086170_0.000_33.333 33.333333333333336 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_66.667 66.666666666666671 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_133.333 133.333333333333343 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_166.667 166.666666666666686 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_333.333 333.333333333333371 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_500.000 500.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_666.667 666.666666666666742 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_1000.000 1000.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> Opening the file '/tmp/tmpj9iIQb/CPMG_499.9_1_N.txt' for writing. > >> > >> relax> relax_disp.r2eff_read_spin(id='CPMG_499.9', spin_id=':1@N', > >> file='CPMG_499.9_1_N.txt', dir='/tmp/tmpj9iIQb', disp_point_col=1, > >> offset_col=None, data_col=2, error_col=3, sep=None) > >> Opening the file '/tmp/tmpj9iIQb/CPMG_499.9_1_N.txt' for reading. > >> The following R2eff/R1rho data has been loaded into the relax data > store: > >> > >> # R2eff_key Disp_point > >> R2eff R2eff_error > >> sq_cpmg_499.89086170_0.000_40.000 40.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_80.000 80.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_160.000 160.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_200.000 200.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_600.000 600.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_700.000 700.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_800.000 800.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> sq_cpmg_499.89086170_0.000_1000.000 1000.000000000000000 > >> 1.000000000000000 0.100000000000000 > >> Generating data with MODEL:NS CPMG 2-site expanded, for spin id::1@N > >> Opening the file '/tmp/tmpj9iIQb/CPMG_599.9_1_N.txt' for writing. > >> > >> relax> relax_disp.r2eff_read_spin(id='CPMG_599.9', spin_id=':1@N', > >> file='CPMG_599.9_1_N.txt', dir='/tmp/tmpj9iIQb', disp_point_col=1, > >> offset_col=None, data_col=2, error_col=3, sep=None) > >> Opening the file '/tmp/tmpj9iIQb/CPMG_599.9_1_N.txt' for reading. > >> The following R2eff/R1rho data has been loaded into the relax data > store: > >> > >> # R2eff_key Disp_point > >> R2eff R2eff_error > >> sq_cpmg_599.89086170_0.000_33.333 33.333333333333336 > >> 5.306130403660052 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_66.667 66.666666666666671 > >> 4.988737831585730 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_133.333 133.333333333333343 > >> 4.317593608592393 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_166.667 166.666666666666686 > >> 3.967292595561497 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_333.333 333.333333333333371 > >> 2.838855441410711 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_500.000 500.000000000000000 > >> 2.425338323514461 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_666.667 666.666666666666742 > >> 2.251452541238648 0.100000000000000 > >> sq_cpmg_599.89086170_0.000_1000.000 1000.000000000000000 > >> 2.115947787612741 0.100000000000000 > >> Generating data with MODEL:NS CPMG 2-site expanded, for spin id::1@N > >> Opening the file '/tmp/tmpj9iIQb/CPMG_499.9_1_N.txt' for writing. > >> > >> On 13 June 2014 18:14, Troels Emtekær Linnet <[email protected]> > >> wrote: > >> > They are "quite" up in the log. > >> > > >> > relax> relax_disp.r2eff_read_spin(id='CPMG_499.9', spin_id=':1@N', > >> > file='CPMG_499.9_1_N.txt', > >> > dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpSJ5GVn', > >> > disp_point_col=1, offset_col=None, data_col=2, error_col=3, sep=None) > >> > Opening the file > >> > > >> > > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpSJ5GVn/CPMG_499.9_1_N.txt' > >> > for reading. > >> > The following R2eff/R1rho data has been loaded into the relax data > >> > store: > >> > > >> > # R2eff_key Disp_point > >> > R2eff > >> > R2eff_error > >> > sq_cpmg_499.89086170_0.000_40.000 40.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_80.000 80.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_160.000 160.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_200.000 200.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_600.000 600.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_700.000 700.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_800.000 800.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > sq_cpmg_499.89086170_0.000_1000.000 1000.000000000000000 > >> > 1.000000000000000 0.100000000000000 > >> > > >> > relax> pipe.copy(pipe_from='base pipe', pipe_to='base pipe_CR72', > >> > bundle_to='relax_disp') > >> > debug> Lock 'pipe_lock': Acquisition by 'copy'. > >> > debug> Lock 'pipe_lock': Release by 'copy'. > >> > > >> > relax> pipe.switch(pipe_name='base pipe_CR72') > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > > >> > relax> value.copy(pipe_from='NS CPMG 2-site expanded_base pipe_R2eff', > >> > pipe_to='base pipe_CR72', param='r2eff') > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > debug> Lock 'pipe_lock': Acquisition by 'switch'. > >> > debug> Lock 'pipe_lock': Release by 'switch'. > >> > > >> > relax> relax_disp.select_model(model='CR72') > >> > > >> > > >> > 2014-06-13 18:13 GMT+02:00 Troels Emtekær Linnet > >> > <[email protected]>: > >> > > >> >> If you do -d. > >> >> > >> >> It loops over files created and read. > >> >> > >> >> Those files are created with a call to: > >> >> r2effs = optimisation.back_calc_r2eff(spin=cur_spin, > >> >> spin_id=cur_spin_id) > >> >> > >> >> And somewhere, something weird is going on. > >> >> > >> >> > >> >> > >> >> > >> >> > >> >> > >> >> > >> >> 2014-06-13 18:11 GMT+02:00 Edward d'Auvergne <[email protected]>: > >> >> > >> >>> Hi, > >> >>> > >> >>> Are you always talking about the > >> >>> Relax_disp.test_cpmg_synthetic_dx_map_points system test? How do I > >> >>> see what you see with the values of 1.0? > >> >>> > >> >>> Regards, > >> >>> > >> >>> Edward > >> >>> > >> >>> > >> >>> > >> >>> On 13 June 2014 18:06, Troels Emtekær Linnet <[email protected] > > > >> >>> wrote: > >> >>> > If I change model_create to 'NS CPMG 2-site 3D', I works. > >> >>> > > >> >>> > But it seems, that any converted model fails? > >> >>> > > >> >>> > > >> >>> > 2014-06-13 18:03 GMT+02:00 Troels Emtekær Linnet > >> >>> > <[email protected]>: > >> >>> > > >> >>> >> Looking at output, I get: > >> >>> >> > >> >>> >> This means that all calculated R2eff is 1.0 ??? > >> >>> >> > >> >>> >> relax> relax_disp.r2eff_read_spin(id='CPMG_599.9', spin_id=':1@N > ', > >> >>> >> file='CPMG_599.9_1_N.txt', > >> >>> >> dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1', > >> >>> >> disp_point_col=1, offset_col=None, data_col=2, error_col=3, > >> >>> >> sep=None) > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_599.9_1_N.txt' > >> >>> >> for reading. > >> >>> >> The following R2eff/R1rho data has been loaded into the relax > data > >> >>> >> store: > >> >>> >> > >> >>> >> # R2eff_key Disp_point > >> >>> >> R2eff > >> >>> >> R2eff_error > >> >>> >> sq_cpmg_599.89086170_0.000_33.333 33.333333333333336 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_66.667 66.666666666666671 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_133.333 133.333333333333343 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_166.667 166.666666666666686 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_333.333 333.333333333333371 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_500.000 500.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_666.667 666.666666666666742 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_1000.000 1000.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_499.9_1_N.txt' > >> >>> >> for writing. > >> >>> >> > >> >>> >> relax> relax_disp.r2eff_read_spin(id='CPMG_499.9', spin_id=':1@N > ', > >> >>> >> file='CPMG_499.9_1_N.txt', > >> >>> >> dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1', > >> >>> >> disp_point_col=1, offset_col=None, data_col=2, error_col=3, > >> >>> >> sep=None) > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_499.9_1_N.txt' > >> >>> >> for reading. > >> >>> >> The following R2eff/R1rho data has been loaded into the relax > data > >> >>> >> store: > >> >>> >> > >> >>> >> # R2eff_key Disp_point > >> >>> >> R2eff > >> >>> >> R2eff_error > >> >>> >> sq_cpmg_499.89086170_0.000_40.000 40.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_80.000 80.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_160.000 160.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_200.000 200.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_600.000 600.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_700.000 700.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_800.000 800.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_1000.000 1000.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> Generating data with MODEL:CR72, for spin id::1@N > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_599.9_1_N.txt' > >> >>> >> for writing. > >> >>> >> > >> >>> >> relax> relax_disp.r2eff_read_spin(id='CPMG_599.9', spin_id=':1@N > ', > >> >>> >> file='CPMG_599.9_1_N.txt', > >> >>> >> dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1', > >> >>> >> disp_point_col=1, offset_col=None, data_col=2, error_col=3, > >> >>> >> sep=None) > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_599.9_1_N.txt' > >> >>> >> for reading. > >> >>> >> The following R2eff/R1rho data has been loaded into the relax > data > >> >>> >> store: > >> >>> >> > >> >>> >> # R2eff_key Disp_point > >> >>> >> R2eff > >> >>> >> R2eff_error > >> >>> >> sq_cpmg_599.89086170_0.000_33.333 33.333333333333336 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_66.667 66.666666666666671 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_133.333 133.333333333333343 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_166.667 166.666666666666686 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_333.333 333.333333333333371 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_500.000 500.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_666.667 666.666666666666742 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_599.89086170_0.000_1000.000 1000.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> Generating data with MODEL:CR72, for spin id::1@N > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_499.9_1_N.txt' > >> >>> >> for writing. > >> >>> >> > >> >>> >> relax> relax_disp.r2eff_read_spin(id='CPMG_499.9', spin_id=':1@N > ', > >> >>> >> file='CPMG_499.9_1_N.txt', > >> >>> >> dir='/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1', > >> >>> >> disp_point_col=1, offset_col=None, data_col=2, error_col=3, > >> >>> >> sep=None) > >> >>> >> Opening the file > >> >>> >> > >> >>> >> > >> >>> >> > '/var/folders/ww/1jkhkh315x57jglgxnr9g24w0000gp/T/tmpVtMOA1/CPMG_499.9_1_N.txt' > >> >>> >> for reading. > >> >>> >> The following R2eff/R1rho data has been loaded into the relax > data > >> >>> >> store: > >> >>> >> > >> >>> >> # R2eff_key Disp_point > >> >>> >> R2eff > >> >>> >> R2eff_error > >> >>> >> sq_cpmg_499.89086170_0.000_40.000 40.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_80.000 80.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_160.000 160.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_200.000 200.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_600.000 600.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_700.000 700.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> sq_cpmg_499.89086170_0.000_800.000 800.000000000000000 > >> >>> >> 1.000000000000000 0.100000000000000 > >> >>> >> > >> >>> >> > >> >>> >> > >> >>> >> 2014-06-13 17:54 GMT+02:00 Troels Emtekær Linnet > >> >>> >> <[email protected]>: > >> >>> >> > >> >>> >> Or in: > >> >>> >>> r2effs = optimisation.back_calc_r2eff(spin=cur_spin, > >> >>> >>> spin_id=cur_spin_id) > >> >>> >>> > >> >>> >>> > >> >>> >>> 2014-06-13 17:52 GMT+02:00 Troels Emtekær Linnet > >> >>> >>> <[email protected]>: > >> >>> >>> > >> >>> >>> Hi Ed. > >> >>> >>>> > >> >>> >>>> I think I have broken something somewhere? > >> >>> >>>> > >> >>> >>>> It must be something with: > >> >>> >>>> specific_analyses.relax_disp.data > >> >>> >>>> loop_offset_point > >> >>> >>>> > >> >>> >>>> Best > >> >>> >>>> Troels > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> ---------- Forwarded message ---------- > >> >>> >>>> From: <[email protected]> > >> >>> >>>> Date: 2014-06-13 17:31 GMT+02:00 > >> >>> >>>> Subject: r23942 - > >> >>> >>>> /branches/disp_spin_speed/target_functions/relax_disp.py > >> >>> >>>> To: [email protected] > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> Author: tlinnet > >> >>> >>>> Date: Fri Jun 13 17:31:40 2014 > >> >>> >>>> New Revision: 23942 > >> >>> >>>> > >> >>> >>>> URL: http://svn.gna.org/viewcvs/relax?rev=23942&view=rev > >> >>> >>>> Log: > >> >>> >>>> Replaced target function for model ns_cpmg_2site_expanded, to > use > >> >>> >>>> higher > >> >>> >>>> dimensional numpy array structures. > >> >>> >>>> > >> >>> >>>> That makes the model much faster. > >> >>> >>>> > >> >>> >>>> I cannot get system test: > >> >>> >>>> Relax_disp.test_cpmg_synthetic_dx_map_points > >> >>> >>>> to pass. > >> >>> >>>> > >> >>> >>>> ------- > >> >>> >>>> File > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> > "/Users/tlinnet/software/disp_spin_speed/test_suite/system_tests/relax_disp.py", > >> >>> >>>> line 1671, in test_cpmg_synthetic_dx_map_points > >> >>> >>>> self.assertEqual(res_file[i], lines[i]) > >> >>> >>>> AssertionError: '0.76981 3.9169 0.41353 > >> >>> >>>> 1\n' > >> >>> >>>> != > >> >>> >>>> '0.0098838 1.4654 18.661 1\n' > >> >>> >>>> ------- > >> >>> >>>> > >> >>> >>>> Task #7807 (https://gna.org/task/index.php?7807): Speed-up of > >> >>> >>>> dispersion models for Clustered analysis. > >> >>> >>>> > >> >>> >>>> Modified: > >> >>> >>>> branches/disp_spin_speed/target_functions/relax_disp.py > >> >>> >>>> > >> >>> >>>> Modified: > branches/disp_spin_speed/target_functions/relax_disp.py > >> >>> >>>> URL: > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> > http://svn.gna.org/viewcvs/relax/branches/disp_spin_speed/target_functions/relax_disp.py?rev=23942&r1=23941&r2=23942&view=diff > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> > ============================================================================== > >> >>> >>>> --- branches/disp_spin_speed/target_functions/relax_disp.py > >> >>> >>>> (original) > >> >>> >>>> +++ branches/disp_spin_speed/target_functions/relax_disp.py > >> >>> >>>> Fri > >> >>> >>>> Jun > >> >>> >>>> 13 17:31:40 2014 > >> >>> >>>> @@ -396,7 +396,7 @@ > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> # Setup special numpy array structures, for higher > >> >>> >>>> dimensional > >> >>> >>>> computation. > >> >>> >>>> - test_models = [MODEL_B14, MODEL_B14_FULL, MODEL_CR72, > >> >>> >>>> MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LM63, > MODEL_M61, > >> >>> >>>> MODEL_M61B, MODEL_MP05, MODEL_TAP03, MODEL_TP02, MODEL_TSMFK01] > >> >>> >>>> + test_models = [MODEL_B14, MODEL_B14_FULL, MODEL_CR72, > >> >>> >>>> MODEL_CR72_FULL, MODEL_DPL94, MODEL_IT99, MODEL_LM63, > MODEL_M61, > >> >>> >>>> MODEL_M61B, MODEL_MP05, MODEL_NS_CPMG_2SITE_EXPANDED, > >> >>> >>>> MODEL_TAP03, > >> >>> >>>> MODEL_TP02, MODEL_TSMFK01] > >> >>> >>>> > >> >>> >>>> if model in test_models + [MODEL_NOREX]: > >> >>> >>>> # Get the shape of back_calc structure. > >> >>> >>>> @@ -457,10 +457,10 @@ > >> >>> >>>> self.phi_ex_struct = deepcopy(zeros_a) > >> >>> >>>> > >> >>> >>>> if model in [MODEL_B14, MODEL_B14_FULL, > >> >>> >>>> MODEL_MMQ_CR72, > >> >>> >>>> MODEL_NS_CPMG_2SITE_3D, MODEL_NS_CPMG_2SITE_3D_FULL, > >> >>> >>>> MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR, > >> >>> >>>> MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE, > >> >>> >>>> MODEL_NS_MMQ_3SITE, > >> >>> >>>> MODEL_NS_MMQ_3SITE_LINEAR, MODEL_TSMFK01, MODEL_NS_R1RHO_2SITE, > >> >>> >>>> MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]: > >> >>> >>>> - # Expand relax times. > >> >>> >>>> - self.inv_relax_times_a = 1.0 / multiply.outer( > >> >>> >>>> tile(self.relax_times[:,None],(1, 1, self.NS)).reshape(self.NE, > >> >>> >>>> self.NS, > >> >>> >>>> self.NM), self.no_nd_struct ) > >> >>> >>>> - self.power_a = ones(self.numpy_array_shape, > >> >>> >>>> int16) > >> >>> >>>> + self.relax_times_a = deepcopy(zeros_a) > >> >>> >>>> + self.inv_relax_times_a = deepcopy(zeros_a) > >> >>> >>>> self.tau_cpmg_a = deepcopy(zeros_a) > >> >>> >>>> + self.power_a = zeros(self.numpy_array_shape, > >> >>> >>>> int16) > >> >>> >>>> > >> >>> >>>> # For R1rho data. > >> >>> >>>> if model in MODEL_LIST_R1RHO_FULL: > >> >>> >>>> @@ -501,8 +501,13 @@ > >> >>> >>>> self.has_missing = True > >> >>> >>>> > >> >>> >>>> missing_a[ei][si][mi][oi][di] = > >> >>> >>>> 1.0 > >> >>> >>>> if model in [MODEL_B14, > >> >>> >>>> MODEL_B14_FULL, > >> >>> >>>> MODEL_MMQ_CR72, MODEL_NS_CPMG_2SITE_3D, > >> >>> >>>> MODEL_NS_CPMG_2SITE_3D_FULL, > >> >>> >>>> MODEL_NS_CPMG_2SITE_EXPANDED, MODEL_NS_CPMG_2SITE_STAR, > >> >>> >>>> MODEL_NS_CPMG_2SITE_STAR_FULL, MODEL_NS_MMQ_2SITE, > >> >>> >>>> MODEL_NS_MMQ_3SITE, > >> >>> >>>> MODEL_NS_MMQ_3SITE_LINEAR, MODEL_TSMFK01, MODEL_NS_R1RHO_2SITE, > >> >>> >>>> MODEL_NS_R1RHO_3SITE, MODEL_NS_R1RHO_3SITE_LINEAR]: > >> >>> >>>> - > >> >>> >>>> self.power_a[ei][si][mi][oi][di] = > >> >>> >>>> int(round(self.cpmg_frqs[ei][mi][0][di] * > >> >>> >>>> self.relax_times[ei][mi])) > >> >>> >>>> - > >> >>> >>>> self.tau_cpmg_a[ei][si][mi][oi][di] > >> >>> >>>> = 0.25 / self.cpmg_frqs[ei][mi][0][di] > >> >>> >>>> + > >> >>> >>>> self.relax_times_a[ei][si][mi][oi][di] = > >> >>> >>>> self.relax_times[ei][mi] > >> >>> >>>> + > >> >>> >>>> self.tau_cpmg_a[ei][si][mi][oi][di] > >> >>> >>>> = self.tau_cpmg[ei][mi][di] > >> >>> >>>> + > >> >>> >>>> self.power_a[ei][si][mi][oi][di] = > >> >>> >>>> self.power[ei][mi][di] > >> >>> >>>> + > >> >>> >>>> + if model != MODEL_TSMFK01: > >> >>> >>>> + > >> >>> >>>> self.inv_relax_times_a[ei][si][mi][oi][di] = > >> >>> >>>> self.inv_relax_times[ei][mi] > >> >>> >>>> + > >> >>> >>>> # For R1rho data. > >> >>> >>>> if model in > >> >>> >>>> MODEL_LIST_R1RHO_FULL > >> >>> >>>> and > >> >>> >>>> model != MODEL_NOREX: > >> >>> >>>> > >> >>> >>>> self.disp_struct[ei][si][mi][oi][di] = 1.0 > >> >>> >>>> @@ -1500,37 +1505,25 @@ > >> >>> >>>> pA = params[self.end_index[1]] > >> >>> >>>> kex = params[self.end_index[1]+1] > >> >>> >>>> > >> >>> >>>> - # Once off parameter conversions. > >> >>> >>>> - pB = 1.0 - pA > >> >>> >>>> - k_BA = pA * kex > >> >>> >>>> - k_AB = pB * kex > >> >>> >>>> - > >> >>> >>>> - # Chi-squared initialisation. > >> >>> >>>> - chi2_sum = 0.0 > >> >>> >>>> - > >> >>> >>>> - # Loop over the spins. > >> >>> >>>> - for si in range(self.num_spins): > >> >>> >>>> - # Loop over the spectrometer frequencies. > >> >>> >>>> - for mi in range(self.num_frq): > >> >>> >>>> - # The R20 index. > >> >>> >>>> - r20_index = mi + si*self.num_frq > >> >>> >>>> - > >> >>> >>>> - # Convert dw from ppm to rad/s. > >> >>> >>>> - dw_frq = dw[si] * self.frqs[0][si][mi] > >> >>> >>>> - > >> >>> >>>> - # Back calculate the R2eff values. > >> >>> >>>> - > r2eff_ns_cpmg_2site_expanded(r20=R20[r20_index], > >> >>> >>>> pA=pA, > >> >>> >>>> dw=dw_frq, k_AB=k_AB, k_BA=k_BA, > >> >>> >>>> relax_time=self.relax_times[0][mi], > >> >>> >>>> inv_relax_time=self.inv_relax_times[0][mi], > >> >>> >>>> tcp=self.tau_cpmg[0][mi], > >> >>> >>>> back_calc=self.back_calc[0][si][mi][0], > >> >>> >>>> num_points=self.num_disp_points[0][si][mi][0], > >> >>> >>>> num_cpmg=self.power[0][mi]) > >> >>> >>>> - > >> >>> >>>> - # For all missing data points, set the > >> >>> >>>> back-calculated > >> >>> >>>> value to the measured values so that it has no effect on the > >> >>> >>>> chi-squared > >> >>> >>>> value. > >> >>> >>>> - for di in > >> >>> >>>> range(self.num_disp_points[0][si][mi][0]): > >> >>> >>>> - if self.missing[0][si][mi][0][di]: > >> >>> >>>> - self.back_calc[0][si][mi][0][di] = > >> >>> >>>> self.values[0][si][mi][0][di] > >> >>> >>>> - > >> >>> >>>> - # Calculate and return the chi-squared value. > >> >>> >>>> - chi2_sum += chi2(self.values[0][si][mi][0], > >> >>> >>>> self.back_calc[0][si][mi][0], self.errors[0][si][mi][0]) > >> >>> >>>> - > >> >>> >>>> - # Return the total chi-squared value. > >> >>> >>>> - return chi2_sum > >> >>> >>>> + # Convert dw from ppm to rad/s. Use the out argument, > to > >> >>> >>>> pass > >> >>> >>>> directly to structure. > >> >>> >>>> + multiply( multiply.outer( dw.reshape(self.NE, > self.NS), > >> >>> >>>> self.nm_no_nd_struct ), self.frqs_a, out=self.dw_struct ) > >> >>> >>>> + > >> >>> >>>> + # Reshape R20A and R20B to per experiment, spin and > >> >>> >>>> frequency. > >> >>> >>>> + self.r20_struct[:] = multiply.outer( > >> >>> >>>> R20.reshape(self.NE, > >> >>> >>>> self.NS, self.NM), self.no_nd_struct ) > >> >>> >>>> + > >> >>> >>>> + # Back calculate the R2eff values. > >> >>> >>>> + r2eff_ns_cpmg_2site_expanded(r20=self.r20_struct, > pA=pA, > >> >>> >>>> dw=self.dw_struct, dw_orig=dw, kex=kex, > >> >>> >>>> relax_time=self.relax_times_a, > >> >>> >>>> inv_relax_time=self.inv_relax_times_a, tcp=self.tau_cpmg_a, > >> >>> >>>> back_calc=self.back_calc_a, num_cpmg=self.power_a) > >> >>> >>>> + > >> >>> >>>> + # Clean the data for all values, which is left over at > >> >>> >>>> the > >> >>> >>>> end > >> >>> >>>> of arrays. > >> >>> >>>> + self.back_calc_a = self.back_calc_a*self.disp_struct > >> >>> >>>> + > >> >>> >>>> + ## For all missing data points, set the > back-calculated > >> >>> >>>> value > >> >>> >>>> to the measured values so that it has no effect on the > >> >>> >>>> chi-squared > >> >>> >>>> value. > >> >>> >>>> + if self.has_missing: > >> >>> >>>> + # Replace with values. > >> >>> >>>> + self.back_calc_a[self.mask_replace_blank.mask] = > >> >>> >>>> self.values_a[self.mask_replace_blank.mask] > >> >>> >>>> + > >> >>> >>>> + ## Calculate the chi-squared statistic. > >> >>> >>>> + return chi2_rankN(self.values_a, self.back_calc_a, > >> >>> >>>> self.errors_a) > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> def func_ns_cpmg_2site_star(self, params): > >> >>> >>>> > >> >>> >>>> > >> >>> >>>> _______________________________________________ > >> >>> >>>> relax (http://www.nmr-relax.com) > >> >>> >>>> > >> >>> >>>> This is the relax-commits mailing list > >> >>> >>>> [email protected] > >> >>> >>>> > >> >>> >>>> To unsubscribe from this list, get a password > >> >>> >>>> reminder, or change your subscription options, > >> >>> >>>> visit the list information page at > >> >>> >>>> https://mail.gna.org/listinfo/relax-commits > >> >>> >>>> > >> >>> >>>> > >> >>> >>> > >> >>> >> > >> >>> > _______________________________________________ > >> >>> > relax (http://www.nmr-relax.com) > >> >>> > > >> >>> > This is the relax-devel mailing list > >> >>> > [email protected] > >> >>> > > >> >>> > To unsubscribe from this list, get a password > >> >>> > reminder, or change your subscription options, > >> >>> > visit the list information page at > >> >>> > https://mail.gna.org/listinfo/relax-devel > >> >> > >> >> > >> > > > > > > _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
