DAMASK_EICMD/processing/post/addSchmidfactors.py

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#!/usr/bin/env python3
# -*- coding: UTF-8 no BOM -*-
import os,sys,math
import numpy as np
from optparse import OptionParser
import damask
scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
slipSystems = {
'fcc':
np.array([
# Slip direction Plane normal
[ 0, 1,-1, 1, 1, 1, ],
[-1, 0, 1, 1, 1, 1, ],
[ 1,-1, 0, 1, 1, 1, ],
[ 0,-1,-1, -1,-1, 1, ],
[ 1, 0, 1, -1,-1, 1, ],
[-1, 1, 0, -1,-1, 1, ],
[ 0,-1, 1, 1,-1,-1, ],
[-1, 0,-1, 1,-1,-1, ],
[ 1, 1, 0, 1,-1,-1, ],
[ 0, 1, 1, -1, 1,-1, ],
[ 1, 0,-1, -1, 1,-1, ],
[-1,-1, 0, -1, 1,-1, ],
],'f'),
'bcc':
np.array([
# Slip system <111>{110}
[ 1,-1, 1, 0, 1, 1, ],
[-1,-1, 1, 0, 1, 1, ],
[ 1, 1, 1, 0,-1, 1, ],
[-1, 1, 1, 0,-1, 1, ],
[-1, 1, 1, 1, 0, 1, ],
[-1,-1, 1, 1, 0, 1, ],
[ 1, 1, 1, -1, 0, 1, ],
[ 1,-1, 1, -1, 0, 1, ],
[-1, 1, 1, 1, 1, 0, ],
[-1, 1,-1, 1, 1, 0, ],
[ 1, 1, 1, -1, 1, 0, ],
[ 1, 1,-1, -1, 1, 0, ],
# Slip system <111>{112}
[-1, 1, 1, 2, 1, 1, ],
[ 1, 1, 1, -2, 1, 1, ],
[ 1, 1,-1, 2,-1, 1, ],
[ 1,-1, 1, 2, 1,-1, ],
[ 1,-1, 1, 1, 2, 1, ],
[ 1, 1,-1, -1, 2, 1, ],
[ 1, 1, 1, 1,-2, 1, ],
[-1, 1, 1, 1, 2,-1, ],
[ 1, 1,-1, 1, 1, 2, ],
[ 1,-1, 1, -1, 1, 2, ],
[-1, 1, 1, 1,-1, 2, ],
[ 1, 1, 1, 1, 1,-2, ],
],'f'),
'hex':
np.array([
# Basal systems <11.0>{00.1} (independent of c/a-ratio, Bravais notation (4 coordinate base))
[ 2, -1, -1, 0, 0, 0, 0, 1, ],
[-1, 2, -1, 0, 0, 0, 0, 1, ],
[-1, -1, 2, 0, 0, 0, 0, 1, ],
# 1st type prismatic systems <11.0>{10.0} (independent of c/a-ratio)
[ 2, -1, -1, 0, 0, 1, -1, 0, ],
[-1, 2, -1, 0, -1, 0, 1, 0, ],
[-1, -1, 2, 0, 1, -1, 0, 0, ],
# 2nd type prismatic systems <10.0>{11.0} -- a slip; plane normals independent of c/a-ratio
[ 0, 1, -1, 0, 2, -1, -1, 0, ],
[-1, 0, 1, 0, -1, 2, -1, 0, ],
[ 1, -1, 0, 0, -1, -1, 2, 0, ],
# 1st type 1st order pyramidal systems <11.0>{-11.1} -- plane normals depend on the c/a-ratio
[ 2, -1, -1, 0, 0, 1, -1, 1, ],
[-1, 2, -1, 0, -1, 0, 1, 1, ],
[-1, -1, 2, 0, 1, -1, 0, 1, ],
[ 1, 1, -2, 0, -1, 1, 0, 1, ],
[-2, 1, 1, 0, 0, -1, 1, 1, ],
[ 1, -2, 1, 0, 1, 0, -1, 1, ],
# pyramidal system: c+a slip <11.3>{-10.1} -- plane normals depend on the c/a-ratio
[ 2, -1, -1, 3, -1, 1, 0, 1, ],
[ 1, -2, 1, 3, -1, 1, 0, 1, ],
[-1, -1, 2, 3, 1, 0, -1, 1, ],
[-2, 1, 1, 3, 1, 0, -1, 1, ],
[-1, 2, -1, 3, 0, -1, 1, 1, ],
[ 1, 1, -2, 3, 0, -1, 1, 1, ],
[-2, 1, 1, 3, 1, -1, 0, 1, ],
[-1, 2, -1, 3, 1, -1, 0, 1, ],
[ 1, 1, -2, 3, -1, 0, 1, 1, ],
[ 2, -1, -1, 3, -1, 0, 1, 1, ],
[ 1, -2, 1, 3, 0, 1, -1, 1, ],
[-1, -1, 2, 3, 0, 1, -1, 1, ],
# pyramidal system: c+a slip <11.3>{-1-1.2} -- as for hexagonal ice (Castelnau et al. 1996, similar to twin system found below)
[ 2, -1, -1, 3, -2, 1, 1, 2, ], # sorted according to similar twin system
[-1, 2, -1, 3, 1, -2, 1, 2, ], # <11.3>{-1-1.2} shear = 2((c/a)^2-2)/(3 c/a)
[-1, -1, 2, 3, 1, 1, -2, 2, ],
[-2, 1, 1, 3, 2, -1, -1, 2, ],
[ 1, -2, 1, 3, -1, 2, -1, 2, ],
[ 1, 1, -2, 3, -1, -1, 2, 2, ],
],'f'),
}
# --------------------------------------------------------------------
# MAIN
# --------------------------------------------------------------------
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parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [ASCIItable(s)]', description = """
Add columns listing Schmid factors (and optional trace vector of selected system) for given Euler angles.
""", version = scriptID)
latticeChoices = ('fcc','bcc','hex')
parser.add_option('-l',
'--lattice',
dest = 'lattice', type = 'choice', choices = latticeChoices, metavar='string',
help = 'type of lattice structure [%default] {}'.format(latticeChoices))
parser.add_option('--covera',
dest = 'CoverA', type = 'float', metavar = 'float',
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help = 'C over A ratio for hexagonal systems [%default]')
parser.add_option('-f',
'--force',
dest = 'force',
type = 'float', nargs = 3, metavar = 'float float float',
help = 'force direction in lab frame [%default]')
parser.add_option('-n',
'--normal',
dest = 'normal',
type = 'float', nargs = 3, metavar = 'float float float',
help = 'stress plane normal in lab frame, per default perpendicular to the force')
parser.add_option('-o',
'--orientation',
dest = 'quaternion',
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metavar = 'string',
help = 'label of crystal orientation given as unit quaternion [%default]')
parser.set_defaults(force = (0.0,0.0,1.0),
quaternion='orientation',
normal = None,
lattice = latticeChoices[0],
CoverA = math.sqrt(8./3.),
)
(options, filenames) = parser.parse_args()
force = np.array(options.force)
force /= np.linalg.norm(force)
if options.normal is not None:
normal = np.array(options.normal)
normal /= np.linalg.norm(normal)
if abs(np.dot(force,normal)) > 1e-3:
parser.error('stress plane normal not orthogonal to force direction')
else:
normal = force
slip_direction = np.zeros((len(slipSystems[options.lattice]),3),'f')
slip_normal = np.zeros_like(slip_direction)
if options.lattice in latticeChoices[:2]:
slip_direction = slipSystems[options.lattice][:,:3]
slip_normal = slipSystems[options.lattice][:,3:]
elif options.lattice == latticeChoices[2]:
# convert 4 Miller index notation of hex to orthogonal 3 Miller index notation
for i in range(len(slip_direction)):
slip_direction[i] = np.array([slipSystems['hex'][i,0]*1.5,
(slipSystems['hex'][i,0] + 2.*slipSystems['hex'][i,1])*0.5*np.sqrt(3),
slipSystems['hex'][i,3]*options.CoverA,
])
slip_normal[i] = np.array([slipSystems['hex'][i,4],
(slipSystems['hex'][i,4] + 2.*slipSystems['hex'][i,5])/np.sqrt(3),
slipSystems['hex'][i,7]/options.CoverA,
])
slip_direction /= np.tile(np.linalg.norm(slip_direction,axis=1),(3,1)).T
slip_normal /= np.tile(np.linalg.norm(slip_normal ,axis=1),(3,1)).T
# --- loop over input files ------------------------------------------------------------------------
if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False)
except: continue
damask.util.report(scriptName,name)
# ------------------------------------------ read header ------------------------------------------
table.head_read()
# ------------------------------------------ sanity checks ----------------------------------------
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if not table.label_dimension(options.quaternion) == 4:
damask.util.croak('input {} does not have dimension 4.'.format(options.quaternion))
table.close(dismiss = True) # close ASCIItable and remove empty file
continue
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column = table.label_index(options.quaternion)
# ------------------------------------------ assemble header ---------------------------------------
table.info_append(scriptID + '\t' + ' '.join(sys.argv[1:]))
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table.labels_append(['{id}_'
'S[{direction[0]:.1g}_{direction[1]:.1g}_{direction[2]:.1g}]'
'({normal[0]:.1g}_{normal[1]:.1g}_{normal[2]:.1g})'\
.format( id = i+1,
normal = theNormal,
direction = theDirection,
) for i,(theNormal,theDirection) in enumerate(zip(slip_normal,slip_direction))])
table.head_write()
# ------------------------------------------ process data ------------------------------------------
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
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o = damask.Orientation(quaternion = np.array(list(map(float,table.data[column:column+4]))))
table.data_append( np.abs( np.sum(slip_direction * (o.quaternion * force) ,axis=1) \
* np.sum(slip_normal * (o.quaternion * normal),axis=1)))
outputAlive = table.data_write() # output processed line
# ------------------------------------------ output finalization -----------------------------------
table.close() # close ASCII tables