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Fixing Sophgrid bug #464

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Merged
stestoll merged 2 commits into from
Oct 5, 2023
Merged

Fixing Sophgrid bug #464

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86e5605
Fixing Sophgrid bug
HKaras Oct 4, 2023
034fc82
Add unit test for sophgrid
HKaras Oct 5, 2023
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8 changes: 4 additions & 4 deletions deerlab/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -833,15 +833,15 @@ def sophegrid(octants,maxphi,size):
weights = np.zeros(nOrientations)

sindth2 = np.sin(dtheta/2)
w1 = 0.5
w1 = 1.0

# North pole (z orientation)
phi[0] = 0
theta[0] = 0
weights[0] = maxphi*(1 - np.cos(dtheta/2))

# All but equatorial slice
Start = 2
Start = 1
for iSlice in np.arange(2,size):
nPhi = nOct*(iSlice-1) + 1
dPhi = maxphi/(nPhi - 1)
Expand All @@ -854,13 +854,13 @@ def sophegrid(octants,maxphi,size):
# Equatorial slice
nPhi = nOct*(size - 1) + 1
dPhi = maxphi/(nPhi - 1)
idx = Start + (np.arange(0,nPhi) - 1)
idx = Start + np.arange(0,nPhi)
phi[idx] = np.linspace(0,maxphi,nPhi)
theta[idx] = np.pi/2
weights[idx] = sindth2*dPhi*np.concatenate([[w1], np.ones(nPhi-2), [0.5]])

# Border removal
rmv = np.cumsum(nOct*np.arange(1,size-1)+1)+1
rmv = np.cumsum(nOct*np.arange(1,size)+1)
phi = np.delete(phi,rmv)
theta = np.delete(theta,rmv)
weights = np.delete(weights,rmv)
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16 changes: 16 additions & 0 deletions test/test_utils.py
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Original file line number Diff line number Diff line change
@@ -0,0 +1,16 @@
import numpy as np
from deerlab import sophegrid


# ======================================================================
# Test sophegrid function

def test_sophegrid():
# Test that the function returns the values and weights summing to 1
# Comparison taken from EasySpin 6.0
phi, theta, weights = sophegrid(4,np.pi*2,3)

assert np.allclose(weights.sum(),1)
assert np.allclose(phi, np.array([0,0,1.57079632679490,3.14159265358979,4.71238898038469,0,0.785398163397448,1.57079632679490,2.35619449019235,3.14159265358979,3.92699081698724,4.71238898038469,5.49778714378214]))
assert np.allclose(theta, np.array([0,0.785398163397448,0.785398163397448,0.785398163397448,0.785398163397448,1.57079632679490,1.57079632679490,1.57079632679490,1.57079632679490,1.57079632679490,1.57079632679490,1.57079632679490,1.57079632679490]))
assert np.allclose(weights*4*np.pi, np.array([0.956558005801449,1.70021769237074,1.70021769237074,1.70021769237074,1.70021769237074,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346]))