#!/usr/bin/env python # -*- coding: UTF-8 no BOM -*- import os,sys,re,string,math import scipy.spatial, numpy as np from optparse import OptionParser import damask scriptID = string.replace('$Id$','\n','\\n') scriptName = os.path.splitext(scriptID.split()[1])[0] # -------------------------------------------------------------------- # MAIN # -------------------------------------------------------------------- identifiers = { 'grid': ['a','b','c'], 'size': ['x','y','z'], 'origin': ['x','y','z'], } mappings = { 'grid': lambda x: int(x), 'size': lambda x: float(x), 'origin': lambda x: float(x), 'homogenization': lambda x: int(x), 'microstructures': lambda x: int(x), } parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """ Generate geometry description and material configuration from position, phase, and orientation data. """, version = scriptID) parser.add_option('--coordinates', dest='coordinates', type='string', metavar='string', help='coordinates label') parser.add_option('--phase', dest='phase', type='string', metavar='string', help='phase label') parser.add_option('-e', '--eulers', dest='eulers', metavar='string', help = 'Euler angles label') parser.add_option('-d', '--degrees', dest='degrees', action='store_true', help = 'angles are given in degrees [%default]') parser.add_option('-m', '--matrix', dest='matrix', metavar='string', help = 'orientation matrix label') parser.add_option('-a', dest='a', metavar='string', help = 'crystal frame a vector label') parser.add_option('-b', dest='b', metavar='string', help = 'crystal frame b vector label') parser.add_option('-c', dest='c', metavar='string', help = 'crystal frame c vector label') parser.add_option('-q', '--quaternion', dest='quaternion', metavar='string', help = 'quaternion label') parser.add_option( '--axes', dest='axes', nargs=3, metavar=' '.join(['string']*3), help = 'orientation coordinate frame in terms of position coordinate frame [same]') parser.add_option('-s', '--symmetry', dest='symmetry', action='extend', metavar='', help = 'crystal symmetry [%s] {%s} '%(damask.Symmetry.lattices[-1], ', '.join(damask.Symmetry.lattices[1:]))) parser.add_option('-t', '--tolerance', dest='tolerance', type='float', metavar='float', help = 'angular tolerance for orientation squashing [%default]') parser.add_option('--homogenization', dest='homogenization', type='int', metavar='int', help='homogenization index to be used [%default]') parser.add_option('--crystallite', dest='crystallite', type='int', metavar='int', help='crystallite index to be used [%default]') parser.set_defaults(symmetry = [], tolerance = 0.0, degrees = False, homogenization = 1, crystallite = 1, ) (options,filenames) = parser.parse_args() input = [options.eulers != None, options.a != None and \ options.b != None and \ options.c != None, options.matrix != None, options.quaternion != None, ] if np.sum(input) != 1: parser.error('needs exactly one orientation input format...') if options.axes != None and not set(options.axes).issubset(set(['x','+x','-x','y','+y','-y','z','+z','-z'])): parser.error('invalid axes %s %s %s'%tuple(options.axes)) (label,dim,inputtype) = [(options.eulers,3,'eulers'), ([options.a,options.b,options.c],[3,3,3],'frame'), (options.matrix,9,'matrix'), (options.quaternion,4,'quaternion'), ][np.where(input)[0][0]] # select input label that was requested toRadians = math.pi/180.0 if options.degrees else 1.0 # rescale degrees to radians options.tolerance *= toRadians # angular tolerance in radians # --- loop over input files ------------------------------------------------------------------------- if filenames == []: filenames = ['STDIN'] for name in filenames: if name == 'STDIN': file = {'name':'STDIN', 'input':sys.stdin, 'output':sys.stdout, 'croak':sys.stderr} file['croak'].write('\033[1m'+scriptName+'\033[0m\n') else: if not os.path.exists(name): continue file = {'name':name, 'input':open(name), 'output':open(name + '_tmp','w'), 'croak':sys.stderr} file['croak'].write('\033[1m'+scriptName+'\033[0m: '+file['name']+'\n') table = damask.ASCIItable(file['input'],file['output'],buffered=False) # make unbuffered ASCII_table table.head_read() # read ASCII header info errors = [] if table.label_dimension(options.coordinates) != 2: errors.append('coordinates %s need to have two dimensions...'%options.coordinates) if not np.all(table.label_dimension(label) == dim): errors.append('orientation %s needs to have dimension %i...\n'%(label,dim)) if options.phase != None and table.label_dimension(options.phase) != 1: errors.append('phase column %s is not scalar...'%options.phase) if errors == []: table.data_readArray([options.coordinates,label]+([] if options.phase == None else [options.phase])) if options.phase == None: table.data = np.column_stack((table.data,np.ones(len(table.data)))) # add single phase if no phase column given coordsX = np.unique(table.data[:,0]) coordsY = np.unique(table.data[:,1]) nX = len(coordsX) nY = len(coordsY) dX = (coordsX[-1]-coordsX[0])/(nX-1) dY = (coordsY[-1]-coordsY[0])/(nY-1) if nX*nY != len(table.data) \ or np.any(np.abs(np.log10((coordsX[1:]-coordsX[:-1])/dX)) > 0.01) \ or np.any(np.abs(np.log10((coordsY[1:]-coordsY[:-1])/dY)) > 0.01): errors.append('data is not on square grid...') if errors != []: file['croak'].write('\n'.join(errors)+'\n') table.close(dismiss = True) continue # ------------------------------------------ process data ------------------------------------------ colOri = table.label_index(label) # column(s) of orientation data colPhase = colOri + np.sum(dim) # column of phase data comes after orientation index = np.lexsort((table.data[:,0],table.data[:,1])) # index of rank when sorting x fast, y slow rank = np.argsort(index) # rank of index KDTree = scipy.spatial.KDTree((table.data[:,:2]-np.array([coordsX[0],coordsY[0]])) \ / np.array([dX,dY])) # build KDTree with dX = dY = 1 microstructure = np.zeros(nX*nY,dtype='uint32') # initialize empty microstructure symQuats = [] # empty list of sym equiv orientations phases = [] # empty list of phase info nGrains = 0 # counter for detected grains myRank = 0 # rank of current grid point for y in xrange(nY): for x in xrange(nX): if (myRank+1)%max(1,nX*nY/100) == 0: file['croak'].write('.') myData = table.data[index[myRank]] mySym = options.symmetry[min(int(myData[colPhase]),len(options.symmetry))-1] # select symmetry from option (take last specified option for all with higher index) if inputtype == 'eulers': o = damask.Orientation(Eulers=toRadians*\ np.array(map(float,myData[colOri:colOri+3])), symmetry=mySym).reduced() elif inputtype == 'matrix': o = damask.Orientation(matrix=\ np.array([map(float,myData[colOri:colOri+9])]).reshape(3,3).transpose(), symmetry=mySym).reduced() elif inputtype == 'frame': o = damask.Orientation(matrix=\ np.array([map(float,myData[colOri[0]:colOri[0]+3] + \ myData[colOri[1]:colOri[1]+3] + \ myData[colOri[2]:colOri[2]+3] )]).reshape(3,3), symmetry=mySym).reduced() elif inputtype == 'quaternion': o = damask.Orientation(quaternion=\ np.array(map(float,myData[colOri:colOri+4])), symmetry=mySym).reduced() oInv = o.quaternion.conjugated() neighbors = KDTree.query_ball_point([x,y], 3) # search points within radius breaker = False for n in neighbors: # check each neighbor if myRank <= rank[n] or table.data[n,colPhase] != myData[colPhase]: continue # skip myself, anyone further ahead (cannot yet have a grain ID), and other phases for q in symQuats[microstructure[rank[n]]-1]: if abs((q*oInv).asAngleAxis()[0]) <= options.tolerance: # found existing orientation resembling me microstructure[myRank] = microstructure[rank[n]] breaker = True; break if breaker: break if microstructure[myRank] == 0: # no other orientation resembled me nGrains += 1 microstructure[myRank] = nGrains symQuats.append(o.equivalentQuaternions()) # store all symmetrically equivalent orientations for future comparison phases.append(myData[colPhase]) # store phase info for future reporting myRank += 1 file['croak'].write('\n') #--- generate header ---------------------------------------------------------------------------- info = { 'grid': np.array([nX,nY,1]), 'size': np.array([coordsX[-1]-coordsX[0], coordsY[-1]-coordsY[0], min((coordsX[-1]-coordsX[0])/nX, (coordsY[-1]-coordsY[0])/nY, ) ]), 'origin': np.array([coordsX[0],coordsY[0],0.0]), 'microstructures': nGrains, 'homogenization': options.homogenization, } file['croak'].write('grid a b c: %s\n'%(' x '.join(map(str,info['grid']))) + \ 'size x y z: %s\n'%(' x '.join(map(str,info['size']))) + \ 'origin x y z: %s\n'%(' : '.join(map(str,info['origin']))) + \ 'homogenization: %i\n'%info['homogenization'] + \ 'microstructures: %i\n'%info['microstructures']) #--- write header --------------------------------------------------------------------------------- formatwidth = 1+int(math.log10(info['microstructures'])) config_header = [''] for i,phase in enumerate(phases): config_header += ['[Grain%s]'%(str(i+1).zfill(formatwidth)), 'crystallite %i'%options.crystallite, '(constituent)\tphase %i\ttexture %s\tfraction 1.0'%(phase,str(i+1).rjust(formatwidth)), ] config_header += [''] for i,quats in enumerate(symQuats): config_header += ['[Grain%s]'%(str(i+1).zfill(formatwidth)), 'axes\t%s %s %s'%tuple(options.axes) if options.axes != None else '', '(gauss)\tphi1 %g\tPhi %g\tphi2 %g\tscatter 0.0\tfraction 1.0'%tuple(np.degrees(quats[0].asEulers())), ] table.labels_clear() table.info_clear() table.info_append([ scriptID + ' ' + ' '.join(sys.argv[1:]), "grid\ta %i\tb %i\tc %i"%(info['grid'][0],info['grid'][1],info['grid'][2],), "size\tx %f\ty %f\tz %f"%(info['size'][0],info['size'][1],info['size'][2],), "origin\tx %f\ty %f\tz %f"%(info['origin'][0],info['origin'][1],info['origin'][2],), "homogenization\t%i"%info['homogenization'], "microstructures\t%i"%(info['microstructures']), config_header, ]) table.head_write() # --- write microstructure information ------------------------------------------------------------ table.data = microstructure.reshape(info['grid'][1]*info['grid'][2],info['grid'][0]) table.data_writeArray('%%%ii'%(formatwidth),delimiter=' ') #--- output finalization -------------------------------------------------------------------------- table.close() if file['name'] != 'STDIN': os.rename(file['name']+'_tmp', os.path.splitext(file['name'])[0] + '.geom')