Commit 5a410bc8 authored by sruizcarmona's avatar sruizcarmona

fixed sdrms file and changed name to sdrmsd

parent 4ee24bf9
......@@ -137,18 +137,17 @@ if __name__ == "__main__":
mappose = npy.array(mappose)
mappose = mappose[npy.argsort(mappose[:,0])][:,1]
posecoords = npy.array([atom.coords for atom in dockedpose])[mappose]
minrmsd = 999999999999
minfitrmsd = 999999999999
resultrmsd = 999999999999
for mapping in mappings:
automorph_coords = [None] * len(xtalcoords)
for x, y in mapping:
automorph_coords[lookup.index(x)] = xtalcoords[lookup.index(y)]
mapping_rmsd = rmsd(posecoords, automorph_coords)
if mapping_rmsd < minrmsd:
if mapping_rmsd < resultrmsd:
resultrmsd = mapping_rmsd
if fit:
fitted_pose, fitted_rmsd = superpose3D(npy.array(automorph_coords), npy.array(posecoords))
if fitted_rmsd < minfitrmsd:
if fitted_rmsd < resultrmsd:
resultrmsd = fitted_rmsd
print "%d\t%.2f"%((i+1),resultrmsd)
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