def test_fit_3d_gaussian():
# generate test map
d = 10
gridding = flex.grid(d,d,d)
test_map = flex.double(gridding)
parameters = (1.5,1.5,1.5,-2.0,-2.0,-2.0,1.25,1.25,1.25,24.0)
p = fit_peak.gaussian(parameters=parameters)
for i in xrange(d):
for j in xrange(d):
for k in xrange(d):
test_map[(i,j,k)] = p.get_height(r=(float(i)/d,float(j)/d,float(k)/d))
# check fitting
neighbors = fit_peak.pick_map_neighbors(site=(4,4,4),map_in=test_map)
height_list,xyz_list = neighbors.get_26_nearest_neighbors()
fp = fit_peak.fit_peak(height_list=height_list,xyz_list=xyz_list,
shape="gaussian")
assert approx_equal(fp.x, parameters)
assert approx_equal(fp.vertex, p.vertex)
def test_pick_map_neighbors():
# generate test map
d = 3
gridding = flex.grid(d, d, d)
test_map = flex.double(gridding)
count = 1
for i in xrange(d):
for j in xrange(d):
for k in xrange(d):
test_map[(i, j, k)] = count
count = count + 1
# order neighbors
fitted = fit_peak.pick_map_neighbors(site=(1, 1, 1), map_in=test_map)
height_list, xyz_list = fitted.get_26_nearest_neighbors()
# check output
height_list_correct = [
14.0, 23.0, 5.0, 17.0, 11.0, 15.0, 13.0, 18.0, 4.0, 20.0, 12.0, 22.0,
2.0, 16.0, 6.0, 26.0, 10.0, 24.0, 8.0, 27.0, 9.0, 21.0, 25.0, 3.0, 7.0,
19.0, 1.0
]
xyz_list_correct = [
(1.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0), (2.0 / 3.0, 1.0 / 3.0, 1.0 / 3.0),
(0.0, 1.0 / 3.0, 1.0 / 3.0), (1.0 / 3.0, 2.0 / 3.0, 1.0 / 3.0),
(1.0 / 3.0, 0.0, 1.0 / 3.0), (1.0 / 3.0, 1.0 / 3.0, 2.0 / 3.0),
(1.0 / 3.0, 1.0 / 3.0, 0.0), (1.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0),
(0.0, 1.0 / 3.0, 0.0), (2.0 / 3.0, 0.0, 1.0 / 3.0),
(1.0 / 3.0, 0.0, 2.0 / 3.0), (2.0 / 3.0, 1.0 / 3.0, 0.0),
(0.0, 0.0, 1.0 / 3.0), (1.0 / 3.0, 2.0 / 3.0, 0.0),
(0.0, 1.0 / 3.0, 2.0 / 3.0), (2.0 / 3.0, 2.0 / 3.0, 1.0 / 3.0),
(1.0 / 3.0, 0.0, 0.0), (2.0 / 3.0, 1.0 / 3.0, 2.0 / 3.0),
(0.0, 2.0 / 3.0, 1.0 / 3.0), (2.0 / 3.0, 2.0 / 3.0, 2.0 / 3.0),
(0.0, 2.0 / 3.0, 2.0 / 3.0), (2.0 / 3.0, 0.0, 2.0 / 3.0),
(2.0 / 3.0, 2.0 / 3.0, 0.0), (0.0, 0.0, 2.0 / 3.0),
(0.0, 2.0 / 3.0, 0.0), (2.0 / 3.0, 0.0, 0.0), (0.0, 0.0, 0.0)
]
for i in xrange(27):
assert (height_list[i] == height_list_correct[i])
assert (xyz_list[i] == xyz_list_correct[i])
def test_fit_3d_quadratic():
# generate test map
d = 10
gridding = flex.grid(d, d, d)
test_map = flex.double(gridding)
parameters = (1.5, 1.5, 1.5, -2.0, -2.0, -2.0, 1.25, 1.25, 1.25, 24.0)
p = fit_peak.quadratic(parameters=parameters)
for i in xrange(d):
for j in xrange(d):
for k in xrange(d):
test_map[(i, j,
k)] = p.get_height(r=(float(i) / d, float(j) / d,
float(k) / d))
# check fitting
neighbors = fit_peak.pick_map_neighbors(site=(4, 4, 4), map_in=test_map)
height_list, xyz_list = neighbors.get_26_nearest_neighbors()
fp = fit_peak.fit_peak(height_list=height_list,
xyz_list=xyz_list,
shape="quadratic")
assert approx_equal(fp.x, parameters)
assert approx_equal(fp.vertex, p.vertex)
def test_pick_map_neighbors():
# generate test map
d = 3
gridding = flex.grid(d,d,d)
test_map = flex.double(gridding)
count = 1
for i in xrange(d):
for j in xrange(d):
for k in xrange(d):
test_map[(i,j,k)] = count
count = count + 1
# order neighbors
fitted = fit_peak.pick_map_neighbors(site=(1,1,1),map_in=test_map)
height_list,xyz_list = fitted.get_26_nearest_neighbors()
# check output
height_list_correct = [14.0,23.0,5.0,17.0,11.0,15.0,13.0,18.0,4.0,20.0,12.0,
22.0,2.0,16.0,6.0,26.0,10.0,24.0,8.0,27.0,9.0,21.0,
25.0,3.0,7.0,19.0,1.0]
xyz_list_correct = [(1.0/3.0,1.0/3.0,1.0/3.0),(2.0/3.0,1.0/3.0,1.0/3.0),
(0.0,1.0/3.0,1.0/3.0),(1.0/3.0,2.0/3.0,1.0/3.0),
(1.0/3.0,0.0,1.0/3.0),(1.0/3.0,1.0/3.0,2.0/3.0),
(1.0/3.0,1.0/3.0,0.0),(1.0/3.0,2.0/3.0,2.0/3.0),
(0.0,1.0/3.0,0.0),(2.0/3.0,0.0,1.0/3.0),
(1.0/3.0,0.0,2.0/3.0),(2.0/3.0,1.0/3.0,0.0),
(0.0,0.0,1.0/3.0),(1.0/3.0,2.0/3.0,0.0),
(0.0,1.0/3.0,2.0/3.0),(2.0/3.0,2.0/3.0,1.0/3.0),
(1.0/3.0,0.0,0.0),(2.0/3.0,1.0/3.0,2.0/3.0),
(0.0,2.0/3.0,1.0/3.0),(2.0/3.0,2.0/3.0,2.0/3.0),
(0.0,2.0/3.0,2.0/3.0),(2.0/3.0,0.0,2.0/3.0),
(2.0/3.0,2.0/3.0,0.0),(0.0,0.0,2.0/3.0),
(0.0,2.0/3.0,0.0),(2.0/3.0,0.0,0.0),(0.0,0.0,0.0)]
for i in xrange(27):
assert(height_list[i] == height_list_correct[i])
assert(xyz_list[i] == xyz_list_correct[i])