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Commit 3e132477 authored by eric pellegrini's avatar eric pellegrini
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removed oldnumeric deps from ChargeFit, Collections, ConfigIO and DCD

parent 3e974dbd
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MMTK/ChargeFit.py
View file @ 3e132477
......@@ -26,9 +26,10 @@ See also Examples/Miscellaneous/charge_fit.py.
__docformat__ = 'restructuredtext'
import numpy
from MMTK import Random, Units, Utility
from Scientific.Geometry import Vector
from Scientific import N
from Scientific import LA
......@@ -68,8 +69,8 @@ class ChargeFit(object):
if npoints < natoms:
raise ValueError("Not enough data points for fit")
m = N.zeros((npoints, natoms), N.Float)
phi = N.zeros((npoints,), N.Float)
m = numpy.zeros((npoints, natoms), numpy.float)
phi = numpy.zeros((npoints,), numpy.float)
i = 0
for conf, pointlist in points.items():
for r, p in pointlist:
......@@ -83,22 +84,22 @@ class ChargeFit(object):
phi_test = phi
if constraints is not None:
phi -= N.dot(m, constraints.bi_c)
m = N.dot(m, constraints.p)
phi -= numpy.dot(m, constraints.bi_c)
m = numpy.dot(m, constraints.p)
c_rank = constraints.rank
else:
c_rank = 0
u, s, vt = LA.singular_value_decomposition(m)
s_test = s[:len(s)-c_rank]
cutoff = 1.e-10*N.maximum.reduce(s_test)
nonzero = N.repeat(s_test, N.not_equal(s_test, 0.))
cutoff = 1.e-10*numpy.maximum.reduce(s_test)
nonzero = numpy.repeat(s_test, numpy.not_equal(s_test, 0.))
self.rank = len(nonzero)
self.condition = N.maximum.reduce(nonzero) / \
N.minimum.reduce(nonzero)
self.effective_rank = N.add.reduce(N.greater(s, cutoff))
self.condition = numpy.maximum.reduce(nonzero) / \
numpy.minimum.reduce(nonzero)
self.effective_rank = numpy.add.reduce(numpy.greater(s, cutoff))
if self.effective_rank < self.rank:
self.effective_condition = N.maximum.reduce(nonzero) / cutoff
self.effective_condition = numpy.maximum.reduce(nonzero) / cutoff
else:
self.effective_condition = self.condition
if self.effective_rank < natoms-c_rank:
......@@ -110,15 +111,15 @@ class ChargeFit(object):
s[i] = 1./s[i]
else:
s[i] = 0.
q = N.dot(N.transpose(vt),
s*N.dot(N.transpose(u)[:natoms, :], phi))
q = numpy.dot(numpy.transpose(vt),
s*numpy.dot(numpy.transpose(u)[:natoms, :], phi))
if constraints is not None:
q = constraints.bi_c + N.dot(constraints.p, q)
q = constraints.bi_c + numpy.dot(constraints.p, q)
deviation = N.dot(m_test, q)-phi_test
self.rms_error = N.sqrt(N.dot(deviation, deviation))
deviation = N.fabs(deviation/phi_test)
self.relative_rms_error = N.sqrt(N.dot(deviation, deviation))
deviation = numpy.dot(m_test, q)-phi_test
self.rms_error = numpy.sqrt(numpy.dot(deviation, deviation))
deviation = numpy.fabs(deviation/phi_test)
self.relative_rms_error = numpy.sqrt(numpy.dot(deviation, deviation))
self.charges = {}
for i in range(natoms):
......@@ -192,8 +193,8 @@ class ChargeConstraintSet(object):
self.atoms = atoms
natoms = len(self.atoms)
nconst = sum([len(c) for c in constraints])
b = N.zeros((nconst, natoms), N.Float)
c = N.zeros((nconst,), N.Float)
b = numpy.zeros((nconst, natoms), numpy.float)
c = numpy.zeros((nconst,), numpy.float)
i = 0
for cons in constraints:
cons.setCoefficients(self.atoms, b, c, i)
......@@ -205,11 +206,11 @@ class ChargeConstraintSet(object):
self.rank = self.rank + 1
self.b = b
self.bi = LA.generalized_inverse(b)
self.p = N.identity(natoms)-N.dot(self.bi, self.b)
self.p = numpy.identity(natoms)-numpy.dot(self.bi, self.b)
self.c = c
self.bi_c = N.dot(self.bi, c)
c_test = N.dot(self.b, self.bi_c)
if N.add.reduce((c_test-c)**2)/nconst > 1.e-12:
self.bi_c = numpy.dot(self.bi, c)
c_test = numpy.dot(self.b, self.bi_c)
if numpy.add.reduce((c_test-c)**2)/nconst > 1.e-12:
Utility.warning("The charge constraints are inconsistent."
" They will be applied as a least-squares"
" condition.")
......
MMTK/Collections.py
View file @ 3e132477
......@@ -9,11 +9,12 @@ Collections of chemical objects
__docformat__ = 'restructuredtext'
import numpy
from MMTK import Utility, Units, ParticleProperties, Visualization
from MMTK.Geometry import superpositionFit
from Scientific.Geometry import Vector, Tensor, Objects3D
from Scientific.Geometry import Transformation
from Scientific import N
import copy, itertools, types
#
......@@ -161,7 +162,7 @@ class GroupOfAtoms(object):
"""
com, i = self.centerAndMomentOfInertia(conf)
pmi = i.eigenvalues()
return N.sort(Units.h / (8.*N.pi*N.pi*pmi))[::-1]
return numpy.sort(Units.h / (8.*numpy.pi*numpy.pi*pmi))[::-1]
def boundingBox(self, conf = None):
"""
......@@ -178,8 +179,8 @@ class GroupOfAtoms(object):
max = min
for a in atoms[1:]:
r = a.position(conf).array
min = N.minimum(min, r)
max = N.maximum(max, r)
min = numpy.minimum(min, r)
max = numpy.maximum(max, r)
return Vector(min), Vector(max)
def boundingSphere(self, conf = None):
......@@ -220,7 +221,7 @@ class GroupOfAtoms(object):
dr = universe.distanceVector(a.position(conf1), a.position(conf2))
m += ma
rms += ma*dr*dr
return N.sqrt(rms/m)
return numpy.sqrt(rms/m)
def findTransformationAsQuaternion(self, conf1, conf2 = None):
universe = self.universe()
......@@ -325,20 +326,20 @@ class GroupOfAtoms(object):
if determinant(diag.array) < 0:
diag.array[0] = -diag.array[0]
if repr != None:
seq = N.argsort(ev)
seq = numpy.argsort(ev)
if repr == 'Ir':
seq = N.array([seq[1], seq[2], seq[0]])
seq = numpy.array([seq[1], seq[2], seq[0]])
elif repr == 'IIr':
seq = N.array([seq[2], seq[0], seq[1]])
seq = numpy.array([seq[2], seq[0], seq[1]])
elif repr == 'Il':
seq = N.seq[2::-1]
seq = seq[2::-1]
elif repr == 'IIl':
seq[1:3] = N.array([seq[2], seq[1]])
seq[1:3] = numpy.array([seq[2], seq[1]])
elif repr == 'IIIl':
seq[0:2] = N.array([seq[1], seq[0]])
seq[0:2] = numpy.array([seq[1], seq[0]])
elif repr != 'IIIr':
print 'unknown representation'
diag.array = N.take(diag.array, seq)
diag.array = numpy.take(diag.array, seq)
return Transformation.Rotation(diag)*Transformation.Translation(-cm)
def applyTransformation(self, t):
......@@ -578,7 +579,7 @@ class GroupOfAtoms(object):
universe = self.universe()
if universe is None:
raise ValueError("object not in a universe")
array = N.zeros((universe.numberOfAtoms(),), N.Int)
array = numpy.zeros((universe.numberOfAtoms(),), numpy.int)
mask = ParticleProperties.ParticleScalar(universe, array)
for a in self.atomIterator():
mask[a] = 1
......@@ -708,14 +709,14 @@ class Collection(GroupOfAtoms, Visualization.Viewable):
within the rectangular volume
:rtype: :class:`~MMTK.Collections.Collection`
"""
x1 = N.minimum(p1.array, p2.array)
x2 = N.maximum(p1.array, p2.array)
x1 = numpy.minimum(p1.array, p2.array)
x2 = numpy.maximum(p1.array, p2.array)
in_box = []
for o in self.objects:
r = o.position().array
if N.logical_and.reduce( \
N.logical_and(N.less_equal(x1, r),
N.less(r, x2))):
if numpy.logical_and.reduce( \
numpy.logical_and(numpy.less_equal(x1, r),
numpy.less(r, x2))):
in_box.append(o)
return Collection(in_box)
......@@ -937,9 +938,9 @@ class PartitionedCollection(Collection):
self.all = None
def partitionIndex(self, x):
return (int(N.floor(x[0]/self.partition_size)),
int(N.floor(x[1]/self.partition_size)),
int(N.floor(x[2]/self.partition_size)))
return (int(numpy.floor(x[0]/self.partition_size)),
int(numpy.floor(x[1]/self.partition_size)),
int(numpy.floor(x[2]/self.partition_size)))
def objectList(self):
return sum(self.partition.values(), [self.undefined])
......@@ -979,7 +980,7 @@ class PartitionedCollection(Collection):
y = int(round(point[1]/self.partition_size))
z = int(round(point[2]/self.partition_size))
d = (Vector(x, y, z)*self.partition_size-point).length()
n = int(N.ceil((edge + d)/(2.*self.partition_size)))
n = int(numpy.ceil((edge + d)/(2.*self.partition_size)))
objects = []
for nx in range(-n, n):
for ny in range(-n, n):
......@@ -996,11 +997,11 @@ class PartitionedCollection(Collection):
minsq = min**2
maxsq = max**2
for index in self.partition.keys():
d1 = self.partition_size*N.array(index) - point.array
d1 = self.partition_size*numpy.array(index) - point.array
d2 = d1 + self.partition_size
dmin = (d1 > 0.)*d1 - (d2 < 0.)*d2
dminsq = N.add.reduce(dmin**2)
dmaxsq = N.add.reduce(N.maximum(d1**2, d2**2))
dminsq = numpy.add.reduce(dmin**2)
dmaxsq = numpy.add.reduce(numpy.maximum(d1**2, d2**2))
if dminsq >= minsq and dmaxsq <= maxsq:
objects.addObject(self.partition[index])
elif dmaxsq >= minsq and dminsq <= maxsq:
......@@ -1025,17 +1026,17 @@ class PartitionedCollection(Collection):
for o1, o2 in Utility.pairs(zip(objects, pos)):
if (o2[1]-o1[1]).length() <= cutoff:
pairs.append((o1[0], o2[0]))
partition_cutoff = int(N.floor((cutoff/self.partition_size)**2))
ones = N.array([1,1,1])
zeros = N.array([0,0,0])
partition_cutoff = int(numpy.floor((cutoff/self.partition_size)**2))
ones = numpy.array([1,1,1])
zeros = numpy.array([0,0,0])
keys = self.partition.keys()
for i in range(len(keys)):
p1 = keys[i]
for j in range(i+1, len(keys)):
p2 = keys[j]
d = N.maximum(abs(N.array(p2)-N.array(p1)) -
d = numpy.maximum(abs(numpy.array(p2)-numpy.array(p1)) -
ones, zeros)
if N.add.reduce(d*d) <= partition_cutoff:
if numpy.add.reduce(d*d) <= partition_cutoff:
for o1, pos1 in zip(self.partition[p1],
positions[p1]):
for o2, pos2 in zip(self.partition[p2],
......
MMTK/ConfigIO.py
View file @ 3e132477
......@@ -13,12 +13,13 @@ PDB files are handled in :class:`~MMTK.PDB`.
__docformat__ = 'restructuredtext'
import numpy
from MMTK import PDB, Units, Utility
from Scientific.Geometry.Objects3D import Sphere, Cone, Plane, Line, \
rotatePoint
from Scientific.Geometry import Vector
from Scientific.Visualization import VRML
from Scientific import N
import os
#
......@@ -164,8 +165,8 @@ class VRMLWireframeFile(VRML.VRMLFile):
self.warning = 0
self.color_values = color_values
if self.color_values is not None:
lower = N.minimum.reduce(color_values.array)
upper = N.maximum.reduce(color_values.array)
lower = numpy.minimum.reduce(color_values.array)
upper = numpy.maximum.reduce(color_values.array)
self.color_scale = VRML.ColorScale((lower, upper))
def write(self, object, configuration = None, distance = None):
......
MMTK/DCD.py
View file @ 3e132477
......@@ -17,10 +17,10 @@ format and is therefore platform-dependent.
__docformat__ = 'restructuredtext'
import numpy
import MMTK_DCD
from MMTK import PDB, Trajectory, Units
from Scientific import N
class DCDReader(Trajectory.TrajectoryGenerator):
......@@ -73,9 +73,9 @@ def writeDCD(vector_list, dcd_file_name, factor, atom_order=None,
universe = vector_list[0].universe
natoms = universe.numberOfPoints()
if atom_order is None:
atom_order = N.arrayrange(natoms)
atom_order = numpy.arange(natoms)
else:
atom_order = N.array(atom_order)
atom_order = numpy.array(atom_order)
i_start = 0 # always start at frame 0
n_savc = 1 # save every frame
......@@ -85,9 +85,9 @@ def writeDCD(vector_list, dcd_file_name, factor, atom_order=None,
if conf_flag:
vector = universe.contiguousObjectConfiguration(None, vector)
array = factor*vector.array
x = N.take(array[:, 0], atom_order).astype(N.Float16)
y = N.take(array[:, 1], atom_order).astype(N.Float16)
z = N.take(array[:, 2], atom_order).astype(N.Float16)
x = numpy.take(array[:, 0], atom_order).astype(numpy.float16)
y = numpy.take(array[:, 1], atom_order).astype(numpy.float16)
z = numpy.take(array[:, 2], atom_order).astype(numpy.float16)
MMTK_DCD.writeDCDStep(fd, x, y, z)
MMTK_DCD.writeCloseDCD(fd)
......
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