Commit 7d782196 by eric pellegrini

### removed Scientific.LA deps

`Updated code accordingly (eigen vectors tranpose)`
parent 3861251b
 ... ... @@ -320,10 +320,10 @@ class GroupOfAtoms(object): :returns: the normalizing transformation :rtype: Scientific.Geometry.Transformation.RigidBodyTransformation """ from Scientific.LA import determinant from numpy.linalg.linalg import det cm, inertia = self.centerAndMomentOfInertia() ev, diag = inertia.diagonalization() if determinant(diag.array) < 0: if det(diag.array) < 0: diag.array[0] = -diag.array[0] if repr != None: seq = numpy.argsort(ev) ... ...
 ... ... @@ -42,7 +42,7 @@ if dgesdd is None: from lapack_dge import dgesdd except ImportError: pass if dsyevd is None: from Scientific.LA import Heigenvectors from numpy.linalg import eigh if dsyevd: n = 1 array = numpy.zeros((n, n), numpy.float) ... ... @@ -259,7 +259,7 @@ class NormalModes(object): ev, modes = Heigenvectors(self.array) ev = ev.real modes = modes.real self.array = modes self.array = modes.T else: ev = numpy.zeros((self.nmodes,), numpy.float) work = numpy.zeros((1,), numpy.float) ... ...
 ... ... @@ -935,9 +935,10 @@ class RigidBodyTrajectory(object): quaternions = numpy.zeros((steps, 4), numpy.float) fit = numpy.zeros((steps,), numpy.float) from Scientific.LA import eigenvectors from numpy.linalg import eig for i in range(steps): e, v = eigenvectors(k[i]) e, v = eig(k[i]) v = v.T j = numpy.argmin(e) if e[j] < 0.: fit[i] = 0. ... ...
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