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fixed indentation

This commit is contained in:
Martin Diehl 2020-02-22 00:54:15 +01:00
parent 9d4cbe5168
commit f256493e79
3 changed files with 80 additions and 80 deletions
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148
python/damask/Lambert.py
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@ -6,27 +6,27 @@
# Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University # Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University
# All rights reserved. # All rights reserved.
# #
# Redistribution and use in source and binary forms, with or without modification, are # Redistribution and use in source and binary forms, with or without modification, are
# permitted provided that the following conditions are met: # permitted provided that the following conditions are met:
# #
# - Redistributions of source code must retain the above copyright notice, this list # - Redistributions of source code must retain the above copyright notice, this list
# of conditions and the following disclaimer. # of conditions and the following disclaimer.
# - Redistributions in binary form must reproduce the above copyright notice, this # - Redistributions in binary form must reproduce the above copyright notice, this
# list of conditions and the following disclaimer in the documentation and/or # list of conditions and the following disclaimer in the documentation and/or
# other materials provided with the distribution. # other materials provided with the distribution.
# - Neither the names of Marc De Graef, Carnegie Mellon University nor the names # - Neither the names of Marc De Graef, Carnegie Mellon University nor the names
# of its contributors may be used to endorse or promote products derived from # of its contributors may be used to endorse or promote products derived from
# this software without specific prior written permission. # this software without specific prior written permission.
# #
# THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" # THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
# AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE # AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
# IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE # IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
# ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE # ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE
# LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL # LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
# DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR # DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
# SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER # SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
# CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, # CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
# OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE # OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE
# USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. # USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
#################################################################################################### ####################################################################################################
@ -44,7 +44,7 @@ def CubeToBall(cube):
---------- ----------
cube : numpy.ndarray cube : numpy.ndarray
coordinates of a point in a uniform refinable cubical grid. coordinates of a point in a uniform refinable cubical grid.
References References
---------- ----------
D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014 D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014
@ -52,37 +52,37 @@ def CubeToBall(cube):
""" """
if np.abs(np.max(cube))>np.pi**(2./3.) * 0.5: if np.abs(np.max(cube))>np.pi**(2./3.) * 0.5:
raise ValueError raise ValueError
# transform to the sphere grid via the curved square, and intercept the zero point # transform to the sphere grid via the curved square, and intercept the zero point
if np.allclose(cube,0.0,rtol=0.0,atol=1.0e-300): if np.allclose(cube,0.0,rtol=0.0,atol=1.0e-300):
ball = np.zeros(3) ball = np.zeros(3)
else: else:
# get pyramide and scale by grid parameter ratio # get pyramide and scale by grid parameter ratio
p = get_order(cube) p = get_order(cube)
XYZ = cube[p] * sc XYZ = cube[p] * sc
# intercept all the points along the z-axis # intercept all the points along the z-axis
if np.allclose(XYZ[0:2],0.0,rtol=0.0,atol=1.0e-300): if np.allclose(XYZ[0:2],0.0,rtol=0.0,atol=1.0e-300):
ball = np.array([0.0, 0.0, np.sqrt(6.0/np.pi) * XYZ[2]]) ball = np.array([0.0, 0.0, np.sqrt(6.0/np.pi) * XYZ[2]])
else: else:
order = [1,0] if np.abs(XYZ[1]) <= np.abs(XYZ[0]) else [0,1] order = [1,0] if np.abs(XYZ[1]) <= np.abs(XYZ[0]) else [0,1]
q = np.pi/12.0 * XYZ[order[0]]/XYZ[order[1]] q = np.pi/12.0 * XYZ[order[0]]/XYZ[order[1]]
c = np.cos(q) c = np.cos(q)
s = np.sin(q) s = np.sin(q)
q = R1*2.0**0.25/beta * XYZ[order[1]] / np.sqrt(np.sqrt(2.0)-c) q = R1*2.0**0.25/beta * XYZ[order[1]] / np.sqrt(np.sqrt(2.0)-c)
T = np.array([ (np.sqrt(2.0)*c - 1.0), np.sqrt(2.0) * s]) * q T = np.array([ (np.sqrt(2.0)*c - 1.0), np.sqrt(2.0) * s]) * q
# transform to sphere grid (inverse Lambert) # transform to sphere grid (inverse Lambert)
# note that there is no need to worry about dividing by zero, since XYZ[2] can not become zero # note that there is no need to worry about dividing by zero, since XYZ[2] can not become zero
c = np.sum(T**2) c = np.sum(T**2)
s = c * np.pi/24.0 /XYZ[2]**2 s = c * np.pi/24.0 /XYZ[2]**2
c = c * np.sqrt(np.pi/24.0)/XYZ[2] c = c * np.sqrt(np.pi/24.0)/XYZ[2]
q = np.sqrt( 1.0 - s ) q = np.sqrt( 1.0 - s )
ball = np.array([ T[order[1]] * q, T[order[0]] * q, np.sqrt(6.0/np.pi) * XYZ[2] - c ]) ball = np.array([ T[order[1]] * q, T[order[0]] * q, np.sqrt(6.0/np.pi) * XYZ[2] - c ])
# reverse the coordinates back to the regular order according to the original pyramid number # reverse the coordinates back to the regular order according to the original pyramid number
ball = ball[p] ball = ball[p]
return ball return ball
@ -103,46 +103,46 @@ def BallToCube(ball):
""" """
rs = np.linalg.norm(ball) rs = np.linalg.norm(ball)
if rs > R1: if rs > R1:
raise ValueError raise ValueError
if np.allclose(ball,0.0,rtol=0.0,atol=1.0e-300): if np.allclose(ball,0.0,rtol=0.0,atol=1.0e-300):
cube = np.zeros(3) cube = np.zeros(3)
else: else:
p = get_order(ball) p = get_order(ball)
xyz3 = ball[p] xyz3 = ball[p]
# inverse M_3 # inverse M_3
xyz2 = xyz3[0:2] * np.sqrt( 2.0*rs/(rs+np.abs(xyz3[2])) ) xyz2 = xyz3[0:2] * np.sqrt( 2.0*rs/(rs+np.abs(xyz3[2])) )
# inverse M_2 # inverse M_2
qxy = np.sum(xyz2**2) qxy = np.sum(xyz2**2)
if np.isclose(qxy,0.0,rtol=0.0,atol=1.0e-300): if np.isclose(qxy,0.0,rtol=0.0,atol=1.0e-300):
Tinv = np.zeros(2) Tinv = np.zeros(2)
else: else:
q2 = qxy + np.max(np.abs(xyz2))**2 q2 = qxy + np.max(np.abs(xyz2))**2
sq2 = np.sqrt(q2) sq2 = np.sqrt(q2)
q = (beta/np.sqrt(2.0)/R1) * np.sqrt(q2*qxy/(q2-np.max(np.abs(xyz2))*sq2)) q = (beta/np.sqrt(2.0)/R1) * np.sqrt(q2*qxy/(q2-np.max(np.abs(xyz2))*sq2))
tt = np.clip((np.min(np.abs(xyz2))**2+np.max(np.abs(xyz2))*sq2)/np.sqrt(2.0)/qxy,-1.0,1.0) tt = np.clip((np.min(np.abs(xyz2))**2+np.max(np.abs(xyz2))*sq2)/np.sqrt(2.0)/qxy,-1.0,1.0)
Tinv = np.array([1.0,np.arccos(tt)/np.pi*12.0]) if np.abs(xyz2[1]) <= np.abs(xyz2[0]) else \ Tinv = np.array([1.0,np.arccos(tt)/np.pi*12.0]) if np.abs(xyz2[1]) <= np.abs(xyz2[0]) else \
np.array([np.arccos(tt)/np.pi*12.0,1.0]) np.array([np.arccos(tt)/np.pi*12.0,1.0])
Tinv = q * np.where(xyz2<0.0,-Tinv,Tinv) Tinv = q * np.where(xyz2<0.0,-Tinv,Tinv)
# inverse M_1 # inverse M_1
cube = np.array([ Tinv[0], Tinv[1], (-1.0 if xyz3[2] < 0.0 else 1.0) * rs / np.sqrt(6.0/np.pi) ]) /sc cube = np.array([ Tinv[0], Tinv[1], (-1.0 if xyz3[2] < 0.0 else 1.0) * rs / np.sqrt(6.0/np.pi) ]) /sc
# reverse the coordinates back to the regular order according to the original pyramid number
cube = cube[p]
# reverse the coordinates back to the regular order according to the original pyramid number
cube = cube[p]
return cube return cube
def get_order(xyz): def get_order(xyz):
""" """
Get order of the coordinates. Get order of the coordinates.
Depending on the pyramid in which the point is located, the order need to be adjusted. Depending on the pyramid in which the point is located, the order need to be adjusted.
Parameters Parameters
---------- ----------
xyz : numpy.ndarray xyz : numpy.ndarray
@ -157,10 +157,10 @@ def get_order(xyz):
""" """
if (abs(xyz[0])<= xyz[2]) and (abs(xyz[1])<= xyz[2]) or \ if (abs(xyz[0])<= xyz[2]) and (abs(xyz[1])<= xyz[2]) or \
(abs(xyz[0])<=-xyz[2]) and (abs(xyz[1])<=-xyz[2]): (abs(xyz[0])<=-xyz[2]) and (abs(xyz[1])<=-xyz[2]):
return [0,1,2] return [0,1,2]
elif (abs(xyz[2])<= xyz[0]) and (abs(xyz[1])<= xyz[0]) or \ elif (abs(xyz[2])<= xyz[0]) and (abs(xyz[1])<= xyz[0]) or \
(abs(xyz[2])<=-xyz[0]) and (abs(xyz[1])<=-xyz[0]): (abs(xyz[2])<=-xyz[0]) and (abs(xyz[1])<=-xyz[0]):
return [1,2,0] return [1,2,0]
elif (abs(xyz[0])<= xyz[1]) and (abs(xyz[2])<= xyz[1]) or \ elif (abs(xyz[0])<= xyz[1]) and (abs(xyz[2])<= xyz[1]) or \
(abs(xyz[0])<=-xyz[1]) and (abs(xyz[2])<=-xyz[1]): (abs(xyz[0])<=-xyz[1]) and (abs(xyz[2])<=-xyz[1]):
return [2,0,1] return [2,0,1]

6
python/damask/geom.py
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@ -80,7 +80,7 @@ class Geom():
if size is not None: if size is not None:
self.set_size(size) self.set_size(size)
elif rescale: elif rescale:
self.set_size(self.get_grid()/grid_old*self.size) self.set_size(self.get_grid()/grid_old*self.size)
message = ['grid a b c: {}'.format(' x '.join(map(str,grid_old)))] message = ['grid a b c: {}'.format(' x '.join(map(str,grid_old)))]
if np.any(grid_old != self.get_grid()): if np.any(grid_old != self.get_grid()):
@ -269,7 +269,7 @@ class Geom():
comments = [] comments = []
for i,line in enumerate(content[:header_length]): for i,line in enumerate(content[:header_length]):
items = line.lower().strip().split() items = line.lower().strip().split()
key = items[0] if len(items) > 0 else '' key = items[0] if items else ''
if key == 'grid': if key == 'grid':
grid = np.array([ int(dict(zip(items[1::2],items[2::2]))[i]) for i in ['a','b','c']]) grid = np.array([ int(dict(zip(items[1::2],items[2::2]))[i]) for i in ['a','b','c']])
elif key == 'size': elif key == 'size':
@ -524,7 +524,7 @@ class Geom():
"""Renumber sorted microstructure indices to 1,...,N.""" """Renumber sorted microstructure indices to 1,...,N."""
renumbered = np.empty(self.get_grid(),dtype=self.microstructure.dtype) renumbered = np.empty(self.get_grid(),dtype=self.microstructure.dtype)
for i, oldID in enumerate(np.unique(self.microstructure)): for i, oldID in enumerate(np.unique(self.microstructure)):
renumbered = np.where(self.microstructure == oldID, i+1, renumbered) renumbered = np.where(self.microstructure == oldID, i+1, renumbered)
return self.update(renumbered) return self.update(renumbered)
#self.add_comments('tbd') #self.add_comments('tbd')

6
python/damask/lattice.py
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@ -204,7 +204,7 @@ class Symmetry:
""" """
if (len(rodrigues) != 3): if (len(rodrigues) != 3):
raise ValueError('Input is not a Rodriques-Frank vector.\n') raise ValueError('Input is not a Rodriques-Frank vector.\n')
R = rodrigues R = rodrigues
epsilon = 0.0 epsilon = 0.0
@ -288,8 +288,8 @@ class Symmetry:
theComponents = np.around(np.dot(basis['improper'],v),12) theComponents = np.around(np.dot(basis['improper'],v),12)
inSST = np.all(theComponents >= 0.0) inSST = np.all(theComponents >= 0.0)
if not inSST: # ... and proper SST if not inSST: # ... and proper SST
theComponents = np.around(np.dot(basis['proper'],v),12) theComponents = np.around(np.dot(basis['proper'],v),12)
inSST = np.all(theComponents >= 0.0) inSST = np.all(theComponents >= 0.0)
else: else:
v[2] = abs(v[2]) # z component projects identical v[2] = abs(v[2]) # z component projects identical
theComponents = np.around(np.dot(basis['improper'],v),12) # for positive and negative values theComponents = np.around(np.dot(basis['improper'],v),12) # for positive and negative values