Commit 7d782196 authored by eric pellegrini's avatar eric pellegrini
Browse files

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.
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment