#!/usr/bin/env python # -*- coding: UTF-8 no BOM -*- import os,sys,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 # -------------------------------------------------------------------- parser = OptionParser(option_class=damask.extendableOption, usage='%prog options [file[s]]', description = """ Generate geometry description and material configuration from position, phase, and orientation (or microstructure) 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('--microstructure', dest = 'microstructure', type = 'string', metavar = 'string', help = 'microstructure label') parser.add_option('-t', '--tolerance', dest = 'tolerance', type = 'float', metavar = 'float', help = 'angular tolerance for orientation squashing [%default]') parser.add_option('-e', '--eulers', dest = 'eulers', type = 'string', 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', type = 'string', metavar = 'string', help = 'orientation matrix label') parser.add_option('-a', dest='a', type = 'string', metavar = 'string', help = 'crystal frame a vector label') parser.add_option('-b', dest='b', type = 'string', metavar = 'string', help = 'crystal frame b vector label') parser.add_option('-c', dest = 'c', type = 'string', metavar='string', help = 'crystal frame c vector label') parser.add_option('-q', '--quaternion', dest = 'quaternion', type = 'string', metavar='string', help = 'quaternion label') parser.add_option('--axes', dest = 'axes', type = 'string', 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 %default {{{}}} '.format(', '.join(damask.Symmetry.lattices[1:]))) 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 = [damask.Symmetry.lattices[-1]], 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, options.microstructure != None, ] if np.sum(input) != 1: parser.error('need either microstructure label or 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 {} {} {}.'.format(*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'), (options.microstructure,1,'microstructure'), ][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 # --- loop over input files ------------------------------------------------------------------------- if filenames == []: filenames = [None] for name in filenames: try: table = damask.ASCIItable(name = name, outname = os.path.splitext(name)[-2]+'.geom' if name else name, buffered = False) except: continue damask.util.report(scriptName,name) # ------------------------------------------ read head --------------------------------------- table.head_read() # read ASCII header info # ------------------------------------------ sanity checks --------------------------------------- coordDim = table.label_dimension(options.coordinates) errors = [] if not 3 >= coordDim >= 2: errors.append('coordinates {} need to have two or three dimensions.'.format(options.coordinates)) if not np.all(table.label_dimension(label) == dim): errors.append('input {} needs to have dimension {}.'.format(label,dim)) if options.phase != None and table.label_dimension(options.phase) != 1: errors.append('phase column {} is not scalar.'.format(options.phase)) if errors != []: damask.util.croak(errors) table.close(dismiss = True) continue table.data_readArray([options.coordinates,label]+([] if options.phase == None else [options.phase])) if coordDim == 2: table.data = np.insert(table.data,2,np.zeros(len(table.data)),axis=1) # add zero z coordinate for two-dimensional input if options.phase == None: table.data = np.column_stack((table.data,np.ones(len(table.data)))) # add single phase if no phase column given # --------------- figure out size and grid --------------------------------------------------------- coords = [np.unique(table.data[:,i]) for i in xrange(3)] mincorner = np.array(map(min,coords)) maxcorner = np.array(map(max,coords)) grid = np.array(map(len,coords),'i') size = grid/np.maximum(np.ones(3,'d'), grid-1.0) * (maxcorner-mincorner) # size from edge to edge = dim * n/(n-1) size = np.where(grid > 1, size, min(size[grid > 1]/grid[grid > 1])) # spacing for grid==1 equal to smallest among other spacings delta = size/np.maximum(np.ones(3,'d'), grid) origin = mincorner - 0.5*delta # shift from cell center to corner N = grid.prod() if N != len(table.data): errors.append('data count {} does not match grid {}.'.format(len(table.data),' x '.join(map(repr,grid)))) if np.any(np.abs(np.log10((coords[0][1:]-coords[0][:-1])/delta[0])) > 0.01) \ or np.any(np.abs(np.log10((coords[1][1:]-coords[1][:-1])/delta[1])) > 0.01) \ or np.any(np.abs(np.log10((coords[2][1:]-coords[2][:-1])/delta[2])) > 0.01): errors.append('regular grid spacing {} violated.'.format(' x '.join(map(repr,delta)))) if errors != []: damask.util.croak(errors) table.close(dismiss = True) continue # ------------------------------------------ process data ------------------------------------------ colOri = table.label_index(label)+(3-coordDim) # column(s) of orientation data (following 3 or 2 coordinates that were expanded to 3!) if inputtype == 'microstructure': microstructure = table.data[:,colOri] nGrains = len(np.unique(microstructure)) else: colPhase = colOri + np.sum(dim) # column of phase data comes after orientation index = np.lexsort((table.data[:,0],table.data[:,1],table.data[:,2])) # index of rank when sorting x fast, z slow rank = np.argsort(index) # rank of index KDTree = scipy.spatial.KDTree((table.data[:,:3]-mincorner) / delta) # build KDTree with dX = dY = dZ = 1 and origin 0,0,0 microstructure = np.zeros(N,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 z in xrange(grid[2]): for y in xrange(grid[1]): for x in xrange(grid[0]): if (myRank+1)%(N/100.) < 1: damask.util.croak('.',False) 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 = myData[colOri:colOri+3]*toRadians, symmetry = mySym).reduced() elif inputtype == 'matrix': o = damask.Orientation(matrix = myData[colOri:colOri+9].reshape(3,3).transpose(), symmetry = mySym).reduced() elif inputtype == 'frame': o = damask.Orientation(matrix = np.hstack((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 = myData[colOri:colOri+4], symmetry = mySym).reduced() neighbors = KDTree.query_ball_point([x,y,z], 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 symQ in symQuats[microstructure[rank[n]]-1]: if (symQ*o.quaternion).asAngleAxis(degrees = options.degrees)[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 # make new grain ... microstructure[myRank] = nGrains # ... and assign to me symQuats.append(o.symmetry.equivalentQuaternions(o.quaternion.conjugated())) # store all symmetrically equivalent orientations for future comparison phases.append(myData[colPhase]) # store phase info for future reporting myRank += 1 damask.util.croak('') # --- generate header ---------------------------------------------------------------------------- info = { 'grid': grid, 'size': size, 'origin': origin, 'microstructures': nGrains, 'homogenization': options.homogenization, } damask.util.croak(['grid a b c: %s'%(' x '.join(map(str,info['grid']))), 'size x y z: %s'%(' x '.join(map(str,info['size']))), 'origin x y z: %s'%(' : '.join(map(str,info['origin']))), 'homogenization: %i'%info['homogenization'], 'microstructures: %i'%info['microstructures'], ]) # --- write header --------------------------------------------------------------------------------- formatwidth = 1+int(math.log10(info['microstructures'])) if inputtype == 'microstructure': config_header = [] else: 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 {}\tb {}\tc {}".format(*info['grid']), "size\tx {}\ty {}\tz {}".format(*info['size']), "origin\tx {}\ty {}\tz {}".format(*info['origin']), "homogenization\t{}".format(info['homogenization']), "microstructures\t{}".format(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()