コード例 #1
0
def atomsToVec(atoms):
    a1 = hf.atomCoord(atoms[1])
    a2 = hf.atomCoord(atoms[2])
    a3 = hf.atomCoord(atoms[3])
    centroid = hf.avgCoord(atoms)
    pvector = hf.calcPlane(a1, a2, a3)
    v1 = hf.vector(centroid, a1)
    v2 = hf.vector(centroid, a2)
    normal1 = hf.normalize(cross(v1 ,v2))
    normal2 = hf.normalize(cross(v2 ,v1))
    centroid_norm1 = hf.normalize(hf.vector(centroid, normal1))
    centroid_norm2 = hf.normalize(hf.vector(centroid, normal2))
    return {"centroid":centroid,"plane":hf.normalize(pvector),"normal":[normal1, normal2],\
                        'cnormal' : [centroid_norm1, centroid_norm2]}