Coverage for tests/test_radial_distrubution.py: 96%

1""" Test code for computing radial distribution function """ 

2 

3from itertools import product 

4 

5import numpy as np 

6 

7import gamdpy as gp 

8 

9def test_radial_distribution(): 

10 spatial_dimensions = 1, 2, 3, 4 

11 densities = 1.0, 0.32 

12 for D, rho in product(spatial_dimensions, densities): 

13 # print(D, rho) 

14 number_of_particles = 10_000 

15 conf = gp.Configuration(D=D) 

16 conf.make_positions(N=number_of_particles, rho=rho) 

17 conf['m'] = 1.0 

18 

19 bins=16 

20 calc_rdf = gp.CalculatorRadialDistribution(conf, bins=bins) 

21 number_of_updates = 4 

22 for _ in range(number_of_updates): 

23 conf['r'] = (np.random.rand(number_of_particles, D)-0.5) * conf.simbox.get_lengths() # Ideal gas configuration 

24 # print(conf['r'][0]) 

25 conf.copy_to_device() 

26 calc_rdf.update() 

27 

28 rdf_data = calc_rdf.read() 

29 r = rdf_data['distances'] 

30 assert len(r) == bins, "Problem with (D, rho) = " + str((D, rho)) 

31 rdfs = rdf_data['rdf'] 

32 # print(rdfs) 

33 assert rdfs.shape == (number_of_updates, bins), "Problem with (D, rho) = " + str((D, rho)) 

34 mean_rdf = np.mean(rdfs) 

35 assert abs(mean_rdf - 1.0) < 0.01, "Problem with (D, rho) = " + str((D, rho)) 

36 assert abs(np.max(rdfs) - 1.0) < 0.8, "Problem with (D, rho) = " + str((D, rho)) 

37 assert abs(np.min(rdfs) - 1.0) < 0.8, "Problem with (D, rho) = " + str((D, rho)) 

38 

39 

40def test_radial_distribution_lees_edwards(): 

41 spatial_dimensions = 2, 3, 4 

42 densities = 1.0, 0.32 

43 for D, rho in product(spatial_dimensions, densities): 

44 number_of_particles = 10_000 

45 conf = gp.Configuration(D=D) 

46 conf.make_positions(N=number_of_particles, rho=rho) 

47 conf['m'] = 1.0 

48 

49 conf.simbox = gp.LeesEdwards(conf.D, conf.simbox.get_lengths(), box_shift=0.1) 

50 

51 bins=16 

52 calc_rdf = gp.CalculatorRadialDistribution(conf, bins=bins) 

53 

54 number_of_updates = 4 

55 for _ in range(number_of_updates): 

56 conf['r'] = (np.random.rand(number_of_particles, D)-0.5) * conf.simbox.get_lengths() # Ideal gas configuration 

57 # print(conf['r'][0]) 

58 conf.copy_to_device() 

59 calc_rdf.update() 

60 

61 rdf_data = calc_rdf.read() 

62 r = rdf_data['distances'] 

63 assert len(r) == bins, "Problem with (D, rho) = " + str((D, rho)) 

64 rdfs = rdf_data['rdf'] 

65 # print(rdfs) 

66 assert rdfs.shape == (number_of_updates, bins), "Problem with (D, rho) = " + str((D, rho)) 

67 mean_rdf = np.mean(rdfs) 

68 assert abs(mean_rdf - 1.0) < 0.01, "Problem with (D, rho) = " + str((D, rho)) 

69 assert abs(np.max(rdfs) - 1.0) < 0.8, "Problem with (D, rho) = " + str((D, rho)) 

70 assert abs(np.min(rdfs) - 1.0) < 0.8, "Problem with (D, rho) = " + str((D, rho)) 

71 

72if __name__ == "__main__": 

73 test_radial_distribution() 

74 test_radial_distribution_lees_edwards()