I think I have to leave all of that text for the release notes ;) Edward
On 10 June 2014 01:01, <[email protected]> wrote: > Author: tlinnet > Date: Tue Jun 10 01:01:53 2014 > New Revision: 23762 > > URL: http://svn.gna.org/viewcvs/relax?rev=23762&view=rev > Log: > Removed all looping over spin and spectrometer frequency. > > This is the last loop! > Wuhu. > > 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=23762&r1=23761&r2=23762&view=diff > ============================================================================== > --- branches/disp_spin_speed/target_functions/relax_disp.py (original) > +++ branches/disp_spin_speed/target_functions/relax_disp.py Tue Jun 10 > 01:01:53 2014 > @@ -417,8 +417,6 @@ > # All numpy arrays have to have same shape to allow to multiply > together. > # The dimensions should be [ei][si][mi][oi][di]. > [Experiment][spins][spec. frq][offset][disp points]. > # The number of disp point can change per spectrometer, so we > make the maximum size. > - self.R20A_a = deepcopy(self.ones_a) > - self.R20B_a = deepcopy(self.ones_a) > self.cpmg_frqs_a = deepcopy(self.ones_a) > self.num_disp_points_a = deepcopy(self.ones_a) > self.back_calc_a = deepcopy(self.ones_a) > @@ -538,7 +536,7 @@ > > # Expand dw to number of axis. > dw_axis = dw[None,:,None,None,None] > - # Tile tw according to dimensions. > + # Tile dw according to dimensions. > dw_axis = np.tile(dw_axis, (self.numpy_array_shape[0], > self.numpy_array_shape[2],self.numpy_array_shape[3], > self.numpy_array_shape[4])) > > # Convert dw from ppm to rad/s. > @@ -547,23 +545,21 @@ > # Calculate pA and kex per frequency. > pA_arr = pA*self.spins_a > kex_arr = kex*self.spins_a + self.not_spins_a > - > - # Loop over the spectrometer frequencies. > - for mi in range(self.num_frq): > - # Extract number of dispersion points. Always the same per sin. > - num_disp_points = self.num_disp_points[0][0][mi][0] > - > - # Loop over the spins. > - for si in range(self.num_spins): > - # The R20 index. > - r20_index = mi + si*self.num_frq > - > - # Store r20a and r20b values per disp point. > - self.R20A_a[0][si][mi][0][:num_disp_points] = array( > [R20A[r20_index]] * num_disp_points, float64) > - self.R20B_a[0][si][mi][0][:num_disp_points] = array( > [R20B[r20_index]] * num_disp_points, float64) > + > + # Reshape R20A and R20B to per experiment, spin and frequency. > + R20A_axis = R20A.reshape(self.numpy_array_shape[0], > self.numpy_array_shape[1], self.numpy_array_shape[2]) > + R20B_axis = R20B.reshape(self.numpy_array_shape[0], > self.numpy_array_shape[1], self.numpy_array_shape[2]) > + > + # Expand R20A and R20B axis to offset and dispersion points. > + R20A_axis = R20A_axis[:,:,:,None,None] > + R20B_axis = R20B_axis[:,:,:,None,None] > + > + # Tile R20A and R20B according to maximum of dispersion points. > Multiply with spin ON array. Add 1. > + R20A_axis = np.tile(R20A_axis, (1, 1, 1, 1, > self.max_num_disp_points)) * self.spins_a + self.not_spins_a > + R20B_axis = np.tile(R20B_axis, (1, 1, 1, 1, > self.max_num_disp_points)) * self.spins_a + self.not_spins_a > > ## Back calculate the R2eff values. > - r2eff_CR72(r20a=self.R20A_a, r20b=self.R20B_a, pA=pA_arr, > dw=dw_frq_a, kex=kex_arr, cpmg_frqs=self.cpmg_frqs_a, > back_calc=self.back_calc_a, num_points=self.num_disp_points_a) > + r2eff_CR72(r20a=R20A_axis, r20b=R20B_axis, pA=pA_arr, dw=dw_frq_a, > kex=kex_arr, cpmg_frqs=self.cpmg_frqs_a, back_calc=self.back_calc_a, > num_points=self.num_disp_points_a) > > ## 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: > > > _______________________________________________ > 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
