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