DAMASK_EICMD/processing/pre/geom_fromTable.py

#!/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])



# --------------------------------------------------------------------
#                                MAIN
# --------------------------------------------------------------------

parser = OptionParser(option_class=damask.extendableOption, usage='%prog option(s) [ASCIItable(s)]', description = """
Generate geometry description and material configuration from position, phase, and orientation (or microstructure) data.

""", version = scriptID)

parser.add_option('--coordinates',
                  dest = 'pos',
                  type = 'string', metavar = 'string',
                  help = 'coordinates label (%default)')
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('-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 [+x +y +z]')

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(homogenization = 1,
                    crystallite    = 1,
                    pos            = 'pos',
                   )

(options,filenames) = parser.parse_args()

input = [ options.quaternion is not None,
         options.microstructure is not None,
        ]

if np.sum(input) != 1:
  parser.error('need either microstructure label or exactly one orientation input format.')
if options.axes is not 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.quaternion,4,'quaternion'),
                         (options.microstructure,1,'microstructure'),
                        ][np.where(input)[0][0]]                                                    # select input label that was requested

# --- 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.pos)

  errors = []
  if not 3 >= coordDim >= 2:
    errors.append('coordinates "{}" need to have two or three dimensions.'.format(options.pos))
  if not np.all(table.label_dimension(label) == dim):
    errors.append('input "{}" needs to have dimension {}.'.format(label,dim))
  if options.phase 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.pos] \
                       + (label if isinstance(label, list) else [label]) \
                       + ([options.phase] if options.phase else []))
  
  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 is 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 range(3)]
  mincorner = np.array(list(map(min,coords)))
  maxcorner = np.array(list(map(max,coords)))
  grid   = np.array(list(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 set 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 followed by 3 coordinates

  if inputtype == 'microstructure':

    grain = table.data[:,colOri]
    nGrains = len(np.unique(grain))

  elif inputtype == 'quaternion':

    colPhase = -1                                                                                   # column of phase data comes last
    index  = np.lexsort((table.data[:,0],table.data[:,1],table.data[:,2]))                          # index of position when sorting x fast, z slow
    grain = -np.ones(N,dtype = 'int32')                                                             # initialize empty microstructure
    orientations = []                                                                               # orientations
    multiplicity = []                                                                               # orientation multiplicity (number of group members)
    phases       = []                                                                               # phase info
    nGrains = 0                                                                                     # counter for detected grains
    existingGrains = np.arange(nGrains)
    myPos   = 0                                                                                     # position (in list) of current grid point


    for z in range(grid[2]):
      for y in range(grid[1]):
        for x in range(grid[0]):


          myData = table.data[index[myPos]]                                                         # read data for current grid point
          myPhase = int(myData[colPhase])
         
          o = damask.Rotation(myData[colOri:colOri+4])
          
          grain[myPos] = nGrains                                                                  # assign new grain to me ...
          nGrains += 1                                                                            # ... and update counter
          orientations.append(o)                                                                  # store new orientation for future comparison
          multiplicity.append(1)                                                                  # having single occurrence so far
          phases.append(myPhase)                                                                  # store phase info for future reporting
          existingGrains = np.arange(nGrains)                                                     # update list of existing grains

          myPos += 1

    
    grain += 1                                                                                      # offset from starting index 0 to 1
     
# --- generate header ----------------------------------------------------------------------------

  info = {
          'grid':    grid,
          'size':    size,
          'origin':  origin,
          'microstructures': nGrains,
          'homogenization':  options.homogenization,
         }

  damask.util.report_geom(info)
    
# --- write header ---------------------------------------------------------------------------------

  formatwidth = 1+int(math.log10(info['microstructures']))

  if inputtype == 'microstructure':
    config_header = []
  else:
    config_header = ['<microstructure>']
    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 += ['<texture>']
    for i,orientation in enumerate(orientations):
      config_header += ['[Grain%s]'%(str(i+1).zfill(formatwidth)),
                        'axes\t%s %s %s'%tuple(options.axes) if options.axes is not None else '',
                        '(gauss)\tphi1 %g\tPhi %g\tphi2 %g\tscatter 0.0\tfraction 1.0'%tuple(orientation.asEulers(degrees = True)),
                       ]
  
  table.labels_clear()
  table.info_clear()
  table.info_append([scriptID + ' ' + ' '.join(sys.argv[1:])])
  table.head_putGeom(info)
  table.info_append(config_header)
  table.head_write()
  
# --- write microstructure information ------------------------------------------------------------

  table.data = grain.reshape(info['grid'][1]*info['grid'][2],info['grid'][0])
  table.data_writeArray('%{}i'.format(formatwidth),delimiter=' ')
  
#--- output finalization --------------------------------------------------------------------------

  table.close()