Bug in ex_fitting_5pdeer_pathways

I think there is a bug in the calculations of the individual pathways. (1-np.sum(lams)) is applied twice to Vinter, once in line 75 and again in line 77. This changes the final amplitudes.

DeerLab/examples/intermediate/ex_fitting_5pdeer_pathways.py

Lines 75 to 78 in e485810

    
           Vinter = results.P_scale*(1-np.sum(lams))*np.prod([dl.bg_hom3d(t-reftime,results.conc,lam) for lam,reftime in zip(lams,reftimes)],axis=0) 
        
           for (lam,reftime,color,label) in zip(lams,reftimes,colors,labels): 
        
               Vpath = (1-np.sum(lams) + lam*dl.dipolarkernel(t-reftime,r)@Pfit)*Vinter 
        
               plt.plot(t,Vpath,linewidth=3,label=f'Pathway #{label}',color=color)

This can be fixed by change line 75, removing(1-np.sum(lams)):

Vinter = results.P_scale*np.prod([dl.bg_hom3d(t-reftime,results.conc,lam) for lam,reftime in zip(lams,reftimes)],axis=0)

With this change you can now visually overlay the pathways with the experimental data and full fit.

Before

After

Navigation Menu

Repository navigation

Bug in `ex_fitting_5pdeer_pathways` #513

Metadata

Assignees

Labels

Type

Projects

Milestone

Relationships

Development

	Vinter = results.P_scale(1-np.sum(lams))np.prod([dl.bg_hom3d(t-reftime,results.conc,lam) for lam,reftime in zip(lams,reftimes)],axis=0)
	for (lam,reftime,color,label) in zip(lams,reftimes,colors,labels):
	Vpath = (1-np.sum(lams) + lamdl.dipolarkernel(t-reftime,r)@Pfit)Vinter
	plt.plot(t,Vpath,linewidth=3,label=f'Pathway #{label}',color=color)

Bug in ex_fitting_5pdeer_pathways #513

Description

Activity

Metadata

Metadata

Assignees

Labels

Type

Projects

Milestone

Relationships

Development

Issue actions

Bug in `ex_fitting_5pdeer_pathways` #513