Author: semor Date: Fri Jan 9 21:09:00 2009 New Revision: 8351 URL: http://svn.gna.org/viewcvs/relax?rev=8351&view=rev Log: Added the parameters for the slow- and fast-exchange regime. Modified: branches/relax_disp/specific_fns/relax_disp.py Modified: branches/relax_disp/specific_fns/relax_disp.py URL: http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_fns/relax_disp.py?rev=8351&r1=8350&r2=8351&view=diff ============================================================================== --- branches/relax_disp/specific_fns/relax_disp.py (original) +++ branches/relax_disp/specific_fns/relax_disp.py Fri Jan 9 21:09:00 2009 @@ -46,13 +46,13 @@ """Class containing functions for relaxation curve fitting.""" def assemble_param_vector(self, spin=None, sim_index=None): - """Assemble the exponential curve parameter vector (as a numpy array). + """Assemble the dispersion relaxation curve-fitting parameter vector (as a numpy array). @keyword spin: The spin data container. @type spin: SpinContainer instance @keyword sim_index: The optional MC simulation index. @type sim_index: int - @return: An array of the parameter values of the exponential model. + @return: An array of the parameter values of the dispersion relaxation model. @rtype: numpy array """ @@ -61,32 +61,59 @@ # Loop over the model parameters. for i in xrange(len(spin.params)): - # Relaxation rate. - if spin.params[i] == 'Rx': + # Transversal relaxation rate. + if spin.params[i] == 'R2': if sim_index != None: - param_vector.append(spin.rx_sim[sim_index]) - elif spin.rx == None: + param_vector.append(spin.r2_sim[sim_index]) + elif spin.r2 == None: param_vector.append(0.0) else: - param_vector.append(spin.rx) - - # Initial intensity. - elif spin.params[i] == 'I0': + param_vector.append(spin.r2) + + # Chemical exchange contribution to 'R2'. + elif spin.params[i] == 'Rex': if sim_index != None: - param_vector.append(spin.i0_sim[sim_index]) - elif spin.i0 == None: + param_vector.append(spin.rex_sim[sim_index]) + elif spin.rex == None: param_vector.append(0.0) else: - param_vector.append(spin.i0) - - # Intensity at infinity. - elif spin.params[i] == 'Iinf': + param_vector.append(spin.rex) + + # Exchange rate. + elif spin.params[i] == 'kex': if sim_index != None: - param_vector.append(spin.iinf_sim[sim_index]) - elif spin.iinf == None: + param_vector.append(spin.kex_sim[sim_index]) + elif spin.kex == None: param_vector.append(0.0) else: - param_vector.append(spin.iinf) + param_vector.append(spin.kex) + + # Relaxation rate for state A. + if spin.params[i] == 'R2A': + if sim_index != None: + param_vector.append(spin.r2a_sim[sim_index]) + elif spin.r2a == None: + param_vector.append(0.0) + else: + param_vector.append(spin.r2a) + + # Exchange rate from state A to state B. + if spin.params[i] == 'ka': + if sim_index != None: + param_vector.append(spin.ka_sim[sim_index]) + elif spin.ka == None: + param_vector.append(0.0) + else: + param_vector.append(spin.ka) + + # Chemical shift difference between states A and B. + if spin.params[i] == 'dw': + if sim_index != None: + param_vector.append(spin.dw_sim[sim_index]) + elif spin.dw == None: + param_vector.append(0.0) + else: + param_vector.append(spin.dw) # Return a numpy array. return array(param_vector, float64)