Compare commits
2 Commits
4394f70530
...
b405842452
Author | SHA1 | Date | |
---|---|---|---|
b405842452 | |||
f5cf453d61 |
@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
|
||||
|
||||
[project]
|
||||
name = "mdevaluate"
|
||||
version = "24.01"
|
||||
version = "24.02"
|
||||
dependencies = [
|
||||
"mdanalysis",
|
||||
"pandas",
|
||||
|
@ -219,13 +219,13 @@ def isf(
|
||||
return np.sinc(distance * q / np.pi).mean()
|
||||
elif axis == "xy" or axis == "yx":
|
||||
distance = (displacements[:, [0, 1]]**2).sum(axis=1) ** 0.5
|
||||
return np.real(jn(0, distance * q / np.pi)).mean()
|
||||
return np.real(jn(0, distance * q)).mean()
|
||||
elif axis == "xz" or axis == "zx":
|
||||
distance = (displacements[:, [0, 2]]**2).sum(axis=1) ** 0.5
|
||||
return np.real(jn(0, distance * q / np.pi)).mean()
|
||||
return np.real(jn(0, distance * q)).mean()
|
||||
elif axis == "yz" or axis == "zy":
|
||||
distance = (displacements[:, [1, 2]]**2).sum(axis=1) ** 0.5
|
||||
return np.real(jn(0, distance * q / np.pi)).mean()
|
||||
return np.real(jn(0, distance * q)).mean()
|
||||
elif axis == "x":
|
||||
distance = np.abs(displacements[:, 0])
|
||||
return np.mean(np.cos(np.abs(q * distance)))
|
||||
|
Loading…
Reference in New Issue
Block a user