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Author SHA1 Message Date
b405842452 Changed version number 2024-01-31 11:32:52 +01:00
f5cf453d61 Fixed isf for 2d case 2024-01-31 11:32:29 +01:00
2 changed files with 4 additions and 4 deletions

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@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
[project]
name = "mdevaluate"
version = "24.01"
version = "24.02"
dependencies = [
"mdanalysis",
"pandas",

View File

@ -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)))