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1from membrane_curvature.base import MembraneCurvature 

2import MDAnalysis as mda 

3import time 

4t0 = time.time() 

5dir_ = '/Users/estefania/python_playground/abca1/test' 

6grofile = f"{dir_}/ABCA1_sym.gro" 

7trjfile = f"{dir_}/25-30us_ABCA1_S1_rt.xtc" 

8 

9u = mda.Universe(grofile, trjfile) 

10 

11curv = MembraneCurvature(u, # universe 

12 select= f'name PO4 and index 14591-26462', # selection of reference 

13 n_x_bins=10, # number of bins in the x dimension 

14 n_y_bins=10, # number of bins in the y_dimension 

15 wrap=False).run() 

16t1 = time.time() 

17print(t0-t1)