Transition between two coordinates set with minimum distance periodically (Python)

Question

I have a set of sphere coordinates in 3D that evolves.

They represent a stack of spheres which are continuously removed from a box from the bottom of the geometry, and reinserted at the top at a random location. Since this kind of simulation is really periodic, I would like to simulate the drainage of the box a few times (say, 5 times, so t=1 takes positions 1 -> t=5 takes positions 5), and then come back to the first state to simulate the next steps (t=6 takes position 1, t=10 takes positions 5, same for t=11->15, etc.)

The problem is that at the coordinates of a given sphere (say, sphere 1) can be very different from the first state to the last simulated one. However, it is very important, for the sake of the simulation, to have a simulation as smooth as possible. If I had to quantify it, I would say that I need the distance between state 5 and state 6 for each pebble to be as low as possible.

It seems to me like an assignment problem. Is there any known solution and method for this kind of problems?

Here is an example of what I would like to have (I mostly use Python):

import numpy as np

# Mockup of the simulation positions
Nspheres = 100
Nsteps = 5 # number of simulated steps
coordinates = np.random.uniform(0,100, (Nsteps, Nspheres, 3)) # mockup x,y,z for each step
initial_positions = coordinates[0]
final_positions = coordinates[Nsteps-1]
**indices_adjust_initial_positions = adjust_initial_positions(initial_positions, final_positions) # to do**
adjusted_initial_positions = initial_positions[indices_adjust_initial_positions] 

# Quantification of error made
mean_error = np.mean(np.abs(final_positions-adjusted_initial_positions))
max_error = np.max(np.abs(final_positions-adjusted_initial_positions))
print(mean_error, max_error)

# Assign it for each "cycle"
Ncycles = 5 # Number of times the simulation is repeated
simulation_coordinates = np.empty((Nsteps*Ncycles, Nspheres, 3))
simulation_coordinates[:Nsteps] = np.array(coordinates)
for n in range(1, Ncycles):
    new_cycle_coordinates = simulation_coordinates[Nsteps*(n-1):Nsteps*(n):, indices_adjust_initial_positions, :]
    simulation_coordinates[Nsteps*n:Nsteps*(n+1)] = new_cycle_coordinates

# Print result
print(simulation_coordinates)

The adjust_initial_positions would therefore take the initial and final states, and determine what would be the ideal set of indices to apply to the initial state to look the most like the final state. Please note that if that makes the problem any simpler, I do not really care if the very top spheres are not really matching between the two states, however it is important to be as close as possible at more towards the bottom.

Would you have any suggestion?

Answer 1

After some research, it seems that scipy.optimize has some nice features able to do something like it. If list1 is my first step, list2 is my last simulated step, we can do something like:

cost = np.linalg.norm(list2[:, np.newaxis, :] - list1, axis=2)
_, indexes = scipy.optimize.linear_sum_assignment(cost)
list3 = list1[indexes]

Therefore, list3 will be as close as list2 as possible thanks to the index sorting, while taking the positions of list1.