diff --git a/PRIVATE b/PRIVATE index 18a976753..5c5adbd8c 160000 --- a/PRIVATE +++ b/PRIVATE @@ -1 +1 @@ -Subproject commit 18a976753be06aca6e15f580998e713daa08bb41 +Subproject commit 5c5adbd8ccc0210fd6507431db8ec82ecec75352 diff --git a/VERSION b/VERSION index e15baa830..ff6215089 100644 --- a/VERSION +++ b/VERSION @@ -1 +1 @@ -v2.0.3-614-g4d6a047b +v2.0.3-625-gbace77db diff --git a/installation/symlink_Processing.py b/installation/symlink_Processing.py index 90497c0eb..2f4c99d34 100755 --- a/installation/symlink_Processing.py +++ b/installation/symlink_Processing.py @@ -1,8 +1,9 @@ #!/usr/bin/env python3 -# -*- coding: UTF-8 no BOM -*- -# Makes postprocessing routines acessible from everywhere. -import os,sys +# Makes postprocessing routines accessible from everywhere. +import os +import sys + import damask damaskEnv = damask.Environment() diff --git a/processing/post/addOrientations.py b/processing/post/addOrientations.py index ee2c5f433..31ce6aeb3 100755 --- a/processing/post/addOrientations.py +++ b/processing/post/addOrientations.py @@ -27,6 +27,7 @@ Additional (globally fixed) rotations of the lab frame and/or crystal frame can representations = { 'quaternion': ['qu',4], 'rodrigues': ['ro',4], + 'Rodrigues': ['Ro',3], 'eulers': ['eu',3], 'matrix': ['om',9], 'angleaxis': ['ax',4], @@ -80,15 +81,20 @@ parser.add_option('-z', dest = 'z', metavar = 'string', help = 'label of lab z vector (expressed in crystal coords)') +parser.add_option('--lattice', + dest = 'lattice', + metavar = 'string', + help = 'lattice structure to reduce rotation into fundamental zone') parser.set_defaults(output = [], labrotation = (1.,1.,1.,0.), # no rotation about (1,1,1) crystalrotation = (1.,1.,1.,0.), # no rotation about (1,1,1) + lattice = None, ) (options, filenames) = parser.parse_args() -options.output = list(map(lambda x: x.lower(), options.output)) +#options.output = list(map(lambda x: x.lower(), options.output)) if options.output == [] or (not set(options.output).issubset(set(representations))): parser.error('output must be chosen from {}.'.format(', '.join(representations))) @@ -121,7 +127,7 @@ if filenames == []: filenames = [None] for name in filenames: try: table = damask.ASCIItable(name = name, buffered = False) - except: continue + except Exception: continue damask.util.report(scriptName,name) # ------------------------------------------ read header ------------------------------------------ @@ -156,16 +162,16 @@ for name in filenames: outputAlive = True while outputAlive and table.data_read(): # read next data line of ASCII table if inputtype == 'eulers': - l = representations['eulers'][1] - o = damask.Rotation.fromEulers(list(map(float,table.data[column:column+l])),options.degrees) + d = representations['eulers'][1] + o = damask.Rotation.fromEulers(list(map(float,table.data[column:column+d])),options.degrees) elif inputtype == 'rodrigues': - l = representations['rodrigues'][1] - o = damask.Rotation.fromRodrigues(list(map(float,table.data[column:column+l]))) + d = representations['rodrigues'][1] + o = damask.Rotation.fromRodrigues(list(map(float,table.data[column:column+d]))) elif inputtype == 'matrix': - l = representations['matrix'][1] - o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+l]))) + d = representations['matrix'][1] + o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+d]))) elif inputtype == 'frame': M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \ @@ -174,14 +180,18 @@ for name in filenames: o = damask.Rotation.fromMatrix(M/np.linalg.norm(M,axis=0)) elif inputtype == 'quaternion': - l = representations['quaternion'][1] - o = damask.Rotation.fromQuaternion(list(map(float,table.data[column:column+l]))) + d = representations['quaternion'][1] + o = damask.Rotation.fromQuaternion(list(map(float,table.data[column:column+d]))) - o= r*o*R # apply additional lab and crystal frame rotations + o = r*o*R # apply additional lab and crystal frame rotations + + if options.lattice is not None: + o = damask.Orientation(rotation = o,lattice = options.lattice).reduced().rotation for output in options.output: if output == 'quaternion': table.data_append(o.asQuaternion()) elif output == 'rodrigues': table.data_append(o.asRodrigues()) + elif output == 'Rodrigues': table.data_append(o.asRodrigues(vector=True)) elif output == 'eulers': table.data_append(o.asEulers(degrees=options.degrees)) elif output == 'matrix': table.data_append(o.asMatrix()) elif output == 'angleaxis': table.data_append(o.asAxisAngle(degrees=options.degrees)) diff --git a/python/damask/Lambert.py b/python/damask/Lambert.py index 73909f963..e6ae996ea 100644 --- a/python/damask/Lambert.py +++ b/python/damask/Lambert.py @@ -1,5 +1,6 @@ #################################################################################################### -# Code below available according to the followin conditions on https://github.com/MarDiehl/3Drotations +# Code below available according to the following conditions on +# https://github.com/MarDiehl/3Drotations #################################################################################################### # Copyright (c) 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH # Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University @@ -36,7 +37,20 @@ beta = np.pi**(5./6.)/6.**(1./6.)/2. R1 = (3.*np.pi/4.)**(1./3.) def CubeToBall(cube): - + """ + Map a point in a uniform refinable cubical grid to a point on a uniform refinable grid on a ball. + + Parameters + ---------- + cube : numpy.ndarray + coordinates of a point in a uniform refinable cubical grid. + + References + ---------- + D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014 + https://doi.org/10.1088/0965-0393/22/7/075013 + + """ if np.abs(np.max(cube))>np.pi**(2./3.) * 0.5: raise ValueError @@ -45,7 +59,7 @@ def CubeToBall(cube): ball = np.zeros(3) else: # get pyramide and scale by grid parameter ratio - p = GetPyramidOrder(cube) + p = get_order(cube) XYZ = cube[p] * sc # intercept all the points along the z-axis @@ -74,7 +88,20 @@ def CubeToBall(cube): def BallToCube(ball): - + """ + Map a point on a uniform refinable grid on a ball to a point in a uniform refinable cubical grid. + + Parameters + ---------- + ball : numpy.ndarray + coordinates of a point on a uniform refinable grid on a ball. + + References + ---------- + D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014 + https://doi.org/10.1088/0965-0393/22/7/075013 + + """ rs = np.linalg.norm(ball) if rs > R1: raise ValueError @@ -82,7 +109,7 @@ def BallToCube(ball): if np.allclose(ball,0.0,rtol=0.0,atol=1.0e-300): cube = np.zeros(3) else: - p = GetPyramidOrder(ball) + p = get_order(ball) xyz3 = ball[p] # inverse M_3 @@ -110,8 +137,24 @@ def BallToCube(ball): return cube -def GetPyramidOrder(xyz): - +def get_order(xyz): + """ + Get order of the coordinates. + + Depending on the pyramid in which the point is located, the order need to be adjusted. + + Parameters + ---------- + xyz : numpy.ndarray + coordinates of a point on a uniform refinable grid on a ball or + in a uniform refinable cubical grid. + + References + ---------- + D. Roşca et al., Modelling and Simulation in Materials Science and Engineering 22:075013, 2014 + https://doi.org/10.1088/0965-0393/22/7/075013 + + """ if (abs(xyz[0])<= xyz[2]) and (abs(xyz[1])<= xyz[2]) or \ (abs(xyz[0])<=-xyz[2]) and (abs(xyz[1])<=-xyz[2]): return [0,1,2] diff --git a/python/damask/colormaps.py b/python/damask/colormaps.py index 496b76b4f..b38d47070 100644 --- a/python/damask/colormaps.py +++ b/python/damask/colormaps.py @@ -3,13 +3,7 @@ import math import numpy as np class Color(): - """ - Conversion of colors between different color-spaces. - - Colors should be given in the form Color('model',[vector]). - To convert or copy color from one space to other, use the methods - convertTo('model') or expressAs('model'), respectively. - """ + """Color representation in and conversion between different color-spaces.""" __slots__ = [ 'model', @@ -22,7 +16,17 @@ class Color(): def __init__(self, model = 'RGB', color = np.zeros(3,'d')): + """ + Create a Color object. + + Parameters + ---------- + model : string + color model + color : numpy.ndarray + vector representing the color according to the selected model + """ self.__transforms__ = \ {'HSV': {'index': 0, 'next': self._HSV2HSL}, 'HSL': {'index': 1, 'next': self._HSL2RGB, 'prev': self._HSL2HSV}, @@ -49,18 +53,27 @@ class Color(): # ------------------------------------------------------------------ def __repr__(self): - """Color model and values""" + """Color model and values.""" return 'Model: %s Color: %s'%(self.model,str(self.color)) # ------------------------------------------------------------------ def __str__(self): - """Color model and values""" + """Color model and values.""" return self.__repr__() # ------------------------------------------------------------------ def convertTo(self,toModel = 'RGB'): + """ + Change the color model permanently. + + Parameters + ---------- + toModel : string + color model + + """ toModel = toModel.upper() if toModel not in list(self.__transforms__.keys()): return @@ -79,16 +92,25 @@ class Color(): # ------------------------------------------------------------------ def expressAs(self,asModel = 'RGB'): + """ + Return the color in a different model. + + Parameters + ---------- + asModel : string + color model + + """ return self.__class__(self.model,self.color).convertTo(asModel) def _HSV2HSL(self): """ - Convert H(ue) S(aturation) V(alue or brightness) to H(ue) S(aturation) L(uminance) + Convert H(ue) S(aturation) V(alue or brightness) to H(ue) S(aturation) L(uminance). - with all values in the range of 0 to 1 - http://codeitdown.com/hsl-hsb-hsv-color/ + All values are in the range [0,1] + http://codeitdown.com/hsl-hsb-hsv-color """ if self.model != 'HSV': return @@ -105,10 +127,10 @@ class Color(): def _HSL2HSV(self): """ - Convert H(ue) S(aturation) L(uminance) to H(ue) S(aturation) V(alue or brightness) + Convert H(ue) S(aturation) L(uminance) to H(ue) S(aturation) V(alue or brightness). - with all values in the range of 0 to 1 - http://codeitdown.com/hsl-hsb-hsv-color/ + All values are in the range [0,1] + http://codeitdown.com/hsl-hsb-hsv-color """ if self.model != 'HSL': return @@ -124,9 +146,9 @@ class Color(): def _HSL2RGB(self): """ - Convert H(ue) S(aturation) L(uminance) to R(red) G(reen) B(lue) + Convert H(ue) S(aturation) L(uminance) to R(red) G(reen) B(lue). - with all values in the range of 0 to 1 + All values are in the range [0,1] from http://en.wikipedia.org/wiki/HSL_and_HSV """ if self.model != 'HSL': return @@ -150,9 +172,9 @@ class Color(): def _RGB2HSL(self): """ - Convert R(ed) G(reen) B(lue) to H(ue) S(aturation) L(uminance) + Convert R(ed) G(reen) B(lue) to H(ue) S(aturation) L(uminance). - with all values in the range of 0 to 1 + All values are in the range [0,1] from http://130.113.54.154/~monger/hsl-rgb.html """ if self.model != 'RGB': return @@ -190,9 +212,9 @@ class Color(): def _RGB2XYZ(self): """ - Convert R(ed) G(reen) B(lue) to CIE XYZ + Convert R(ed) G(reen) B(lue) to CIE XYZ. - with all values in the range of 0 to 1 + All values are in the range [0,1] from http://www.cs.rit.edu/~ncs/color/t_convert.html """ if self.model != 'RGB': return @@ -219,9 +241,9 @@ class Color(): def _XYZ2RGB(self): """ - Convert CIE XYZ to R(ed) G(reen) B(lue) + Convert CIE XYZ to R(ed) G(reen) B(lue). - with all values in the range of 0 to 1 + All values are in the range [0,1] from http://www.cs.rit.edu/~ncs/color/t_convert.html """ if self.model != 'XYZ': @@ -251,9 +273,9 @@ class Color(): def _CIELAB2XYZ(self): """ - Convert CIE Lab to CIE XYZ + Convert CIE Lab to CIE XYZ. - with XYZ in the range of 0 to 1 + All values are in the range [0,1] from http://www.easyrgb.com/index.php?X=MATH&H=07#text7 """ if self.model != 'CIELAB': return @@ -275,11 +297,11 @@ class Color(): def _XYZ2CIELAB(self): """ - Convert CIE XYZ to CIE Lab + Convert CIE XYZ to CIE Lab. - with XYZ in the range of 0 to 1 + All values are in the range [0,1] from http://en.wikipedia.org/wiki/Lab_color_space, - http://www.cs.rit.edu/~ncs/color/t_convert.html + http://www.cs.rit.edu/~ncs/color/t_convert.html """ if self.model != 'XYZ': return @@ -299,7 +321,7 @@ class Color(): def _CIELAB2MSH(self): """ - Convert CIE Lab to Msh colorspace + Convert CIE Lab to Msh colorspace. from http://www.cs.unm.edu/~kmorel/documents/ColorMaps/DivergingColorMapWorkshop.xls """ @@ -319,7 +341,7 @@ class Color(): def _MSH2CIELAB(self): """ - Convert Msh colorspace to CIE Lab + Convert Msh colorspace to CIE Lab. with s,h in radians from http://www.cs.unm.edu/~kmorel/documents/ColorMaps/DivergingColorMapWorkshop.xls @@ -337,7 +359,7 @@ class Color(): class Colormap(): - """Perceptually uniform diverging or sequential colormaps.""" + """Perceptually uniform diverging or sequential colormap.""" __slots__ = [ 'left', @@ -394,7 +416,21 @@ class Colormap(): interpolate = 'perceptualuniform', predefined = None ): + """ + Create a Colormap object. + + Parameters + ---------- + left : Color + left color (minimum value) + right : Color + right color (maximum value) + interpolate : str + interpolation scheme (either 'perceptualuniform' or 'linear') + predefined : bool + ignore other arguments and use predefined definition + """ if predefined is not None: left = self.__predefined__[predefined.lower()]['left'] right= self.__predefined__[predefined.lower()]['right'] @@ -412,16 +448,22 @@ class Colormap(): # ------------------------------------------------------------------ def __repr__(self): - """Left and right value of colormap""" + """Left and right value of colormap.""" return 'Left: %s Right: %s'%(self.left,self.right) # ------------------------------------------------------------------ def invert(self): + """Switch left/minimum with right/maximum.""" (self.left, self.right) = (self.right, self.left) return self +# ------------------------------------------------------------------ + def show_predefined(self): + """Show the labels of the predefined colormaps.""" + print('\n'.join(self.__predefined__.keys())) + # ------------------------------------------------------------------ def color(self,fraction = 0.5): @@ -490,21 +532,22 @@ class Colormap(): frac = 0.5*(np.array(crop) + 1.0) # rescale crop range to fractions colors = [self.color(float(i)/(steps-1)*(frac[1]-frac[0])+frac[0]).expressAs(model).color for i in range(steps)] if format == 'paraview': - colormap = ['[\n {{\n "ColorSpace" : "RGB", "Name" : "{}",\n "RGBPoints" : ['.format(name)] \ - + [' {:4d},{:8.6f},{:8.6f},{:8.6f},'.format(i,color[0],color[1],color[2],) - for i,color in enumerate(colors[:-1])]\ - + [' {:4d},{:8.6f},{:8.6f},{:8.6f} '.format(len(colors),colors[-1][0],colors[-1][1],colors[-1][2],)]\ + colormap = ['[\n {{\n "ColorSpace": "RGB", "Name": "{}", "DefaultMap": true,\n "RGBPoints" : ['.format(name)] \ + + [' {:4d},{:8.6f},{:8.6f},{:8.6f},'.format(i,color[0],color[1],color[2],) \ + for i,color in enumerate(colors[:-1])] \ + + [' {:4d},{:8.6f},{:8.6f},{:8.6f} '.format(len(colors),colors[-1][0],colors[-1][1],colors[-1][2],)] \ + [' ]\n }\n]'] + elif format == 'gmsh': colormap = ['View.ColorTable = {'] \ + [',\n'.join(['{%s}'%(','.join([str(x*255.0) for x in color])) for color in colors])] \ + ['}'] elif format == 'gom': - colormap = ['1 1 ' + str(name) \ - + ' 9 ' + str(name) \ - + ' 0 1 0 3 0 0 -1 9 \ 0 0 0 255 255 255 0 0 255 ' \ - + '30 NO_UNIT 1 1 64 64 64 255 1 0 0 0 0 0 0 3 0 ' + str(len(colors)) \ + colormap = ['1 1 ' + str(name) + + ' 9 ' + str(name) + + ' 0 1 0 3 0 0 -1 9 \\ 0 0 0 255 255 255 0 0 255 ' + + '30 NO_UNIT 1 1 64 64 64 255 1 0 0 0 0 0 0 3 0 ' + str(len(colors)) + ' '.join([' 0 %s 255 1'%(' '.join([str(int(x*255.0)) for x in color])) for color in reversed(colors)])] elif format == 'raw': diff --git a/python/damask/geom.py b/python/damask/geom.py index 7f9a9d33a..176d2bd12 100644 --- a/python/damask/geom.py +++ b/python/damask/geom.py @@ -10,10 +10,27 @@ from . import version class Geom(): - """Geometry definition for grid solvers""" + """Geometry definition for grid solvers.""" def __init__(self,microstructure,size,origin=[0.0,0.0,0.0],homogenization=1,comments=[]): - """New geometry definition from array of microstructures and size""" + """ + New geometry definition from array of microstructures and size. + + Parameters + ---------- + microstructure : numpy.ndarray + microstructure array (3D) + size : list or numpy.ndarray + physical size of the microstructure in meter. + origin : list or numpy.ndarray, optional + physical origin of the microstructure in meter. + homogenization : integer, optional + homogenization index. + comments : list of str, optional + comments lines. + + """ + self.__transforms__ = \ self.set_microstructure(microstructure) self.set_size(size) self.set_origin(origin) @@ -22,7 +39,7 @@ class Geom(): def __repr__(self): - """Basic information on geometry definition""" + """Basic information on geometry definition.""" return util.srepr([ 'grid a b c: {}'.format(' x '.join(map(str,self.get_grid ()))), 'size x y z: {}'.format(' x '.join(map(str,self.get_size ()))), @@ -33,7 +50,21 @@ class Geom(): ]) def update(self,microstructure=None,size=None,origin=None,rescale=False): - """Updates microstructure and size""" + """ + Updates microstructure and size. + + Parameters + ---------- + microstructure : numpy.ndarray, optional + microstructure array (3D). + size : list or numpy.ndarray, optional + physical size of the microstructure in meter. + origin : list or numpy.ndarray, optional + physical origin of the microstructure in meter. + rescale : bool, optional + ignore size parameter and rescale according to change of grid points. + + """ grid_old = self.get_grid() size_old = self.get_size() origin_old = self.get_origin() @@ -44,46 +75,77 @@ class Geom(): raise ValueError('Either set size explicitly or rescale automatically') self.set_microstructure(microstructure) - self.set_size(self.get_grid()/grid_old*self.size if rescale else size) self.set_origin(origin) - + + if size is not None: + self.set_size(size) + elif rescale: + self.set_size(self.get_grid()/grid_old*self.size) + message = ['grid a b c: {}'.format(' x '.join(map(str,grid_old)))] if np.any(grid_old != self.get_grid()): message[-1] = util.delete(message[-1]) - message.append('grid a b c: {}'.format(' x '.join(map(str,self.get_grid())))) + message.append(util.emph('grid a b c: {}'.format(' x '.join(map(str,self.get_grid()))))) message.append('size x y z: {}'.format(' x '.join(map(str,size_old)))) if np.any(size_old != self.get_size()): message[-1] = util.delete(message[-1]) - message.append('size x y z: {}'.format(' x '.join(map(str,self.get_size())))) + message.append(util.emph('size x y z: {}'.format(' x '.join(map(str,self.get_size()))))) message.append('origin x y z: {}'.format(' '.join(map(str,origin_old)))) if np.any(origin_old != self.get_origin()): message[-1] = util.delete(message[-1]) - message.append('origin x y z: {}'.format(' '.join(map(str,self.get_origin())))) + message.append(util.emph('origin x y z: {}'.format(' '.join(map(str,self.get_origin()))))) message.append('homogenization: {}'.format(self.get_homogenization())) message.append('# microstructures: {}'.format(unique_old)) if unique_old != len(np.unique(self.microstructure)): message[-1] = util.delete(message[-1]) - message.append('# microstructures: {}'.format(len(np.unique(self.microstructure)))) + message.append(util.emph('# microstructures: {}'.format(len(np.unique(self.microstructure))))) message.append('max microstructure: {}'.format(max_old)) if max_old != np.nanmax(self.microstructure): message[-1] = util.delete(message[-1]) - message.append('max microstructure: {}'.format(np.nanmax(self.microstructure))) + message.append(util.emph('max microstructure: {}'.format(np.nanmax(self.microstructure)))) return util.return_message(message) def set_comments(self,comments): + """ + Replaces all existing comments. + + Parameters + ---------- + comments : list of str + new comments. + + """ self.comments = [] self.add_comments(comments) def add_comments(self,comments): + """ + Appends comments to existing comments. + + Parameters + ---------- + comments : list of str + new comments. + + """ self.comments += [str(c) for c in comments] if isinstance(comments,list) else [str(comments)] def set_microstructure(self,microstructure): + """ + Replaces the existing microstructure representation. + + Parameters + ---------- + microstructure : numpy.ndarray + microstructure array (3D). + + """ if microstructure is not None: if len(microstructure.shape) != 3: raise ValueError('Invalid microstructure shape {}'.format(*microstructure.shape)) @@ -93,6 +155,15 @@ class Geom(): self.microstructure = np.copy(microstructure) def set_size(self,size): + """ + Replaces the existing size information. + + Parameters + ---------- + size : list or numpy.ndarray + physical size of the microstructure in meter. + + """ if size is None: grid = np.asarray(self.microstructure.shape) self.size = grid/np.max(grid) @@ -103,6 +174,15 @@ class Geom(): self.size = np.array(size) def set_origin(self,origin): + """ + Replaces the existing origin information. + + Parameters + ---------- + origin : list or numpy.ndarray + physical origin of the microstructure in meter + + """ if origin is not None: if len(origin) != 3: raise ValueError('Invalid origin {}'.format(*origin)) @@ -110,6 +190,15 @@ class Geom(): self.origin = np.array(origin) def set_homogenization(self,homogenization): + """ + Replaces the existing homogenization index. + + Parameters + ---------- + homogenization : integer + homogenization index + + """ if homogenization is not None: if not isinstance(homogenization,int) or homogenization < 1: raise TypeError('Invalid homogenization {}'.format(homogenization)) @@ -118,24 +207,31 @@ class Geom(): def get_microstructure(self): + """Return the microstructure representation.""" return np.copy(self.microstructure) def get_size(self): + """Return the physical size in meter.""" return np.copy(self.size) def get_origin(self): + """Return the origin in meter.""" return np.copy(self.origin) def get_grid(self): + """Return the grid discretization.""" return np.array(self.microstructure.shape) def get_homogenization(self): + """Return the homogenization index.""" return self.homogenization def get_comments(self): + """Return the comments.""" return self.comments[:] def get_header(self): + """Return the full header (grid, size, origin, homogenization, comments).""" header = ['{} header'.format(len(self.comments)+4)] + self.comments header.append('grid a {} b {} c {}'.format(*self.get_grid())) header.append('size x {} y {} z {}'.format(*self.get_size())) @@ -145,7 +241,15 @@ class Geom(): @classmethod def from_file(cls,fname): - """Reads a geom file""" + """ + Reads a geom file. + + Parameters + ---------- + fname : str or file handle + geometry file to read. + + """ with (open(fname) if isinstance(fname,str) else fname) as f: f.seek(0) header_length,keyword = f.readline().split()[:2] @@ -190,13 +294,21 @@ class Geom(): raise TypeError('Invalid file: expected {} entries,found {}'.format(grid.prod(),i)) microstructure = microstructure.reshape(grid,order='F') - if not np.any(np.mod(microstructure.flatten(),1) != 0.0): # no float present + if not np.any(np.mod(microstructure.flatten(),1) != 0.0): # no float present microstructure = microstructure.astype('int') return cls(microstructure.reshape(grid),size,origin,homogenization,comments) def to_file(self,fname): - """Writes to file""" + """ + Writes a geom file. + + Parameters + ---------- + fname : str or file handle + geometry file to write. + + """ header = self.get_header() grid = self.get_grid() format_string = '%{}i'.format(1+int(np.floor(np.log10(np.nanmax(self.microstructure))))) if self.microstructure.dtype == int \ @@ -208,7 +320,15 @@ class Geom(): def to_vtk(self,fname=None): - """Generates vtk file. If file name is given, stored in file otherwise returned as string""" + """ + Generates vtk file. + + Parameters + ---------- + fname : str, optional + vtk file to write. If no file is given, a string is returned. + + """ grid = self.get_grid() + np.ones(3,dtype=int) size = self.get_size() origin = self.get_origin() @@ -262,7 +382,7 @@ class Geom(): def show(self): - """Show raw content (as in file)""" + """Show raw content (as in file).""" f=StringIO() self.to_file(f) f.seek(0) diff --git a/python/damask/orientation.py b/python/damask/orientation.py index 116333e81..3c19bfae4 100644 --- a/python/damask/orientation.py +++ b/python/damask/orientation.py @@ -10,35 +10,44 @@ from .quaternion import P #################################################################################################### class Rotation: u""" - Orientation stored as unit quaternion. - - Following: D Rowenhorst et al. Consistent representations of and conversions between 3D rotations - 10.1088/0965-0393/23/8/083501 - Convention 1: coordinate frames are right-handed - Convention 2: a rotation angle ω is taken to be positive for a counterclockwise rotation - when viewing from the end point of the rotation axis towards the origin - Convention 3: rotations will be interpreted in the passive sense - Convention 4: Euler angle triplets are implemented using the Bunge convention, - with the angular ranges as [0, 2π],[0, π],[0, 2π] - Convention 5: the rotation angle ω is limited to the interval [0, π] - Convention 6: P = -1 (as default) - - q is the real part, p = (x, y, z) are the imaginary parts. + Orientation stored with functionality for conversion to different representations. + References + ---------- + D. Rowenhorst et al., Modelling and Simulation in Materials Science and Engineering 23:083501, 2015 + https://doi.org/10.1088/0965-0393/23/8/083501 + + Conventions + ----------- + Convention 1: Coordinate frames are right-handed. + Convention 2: A rotation angle ω is taken to be positive for a counterclockwise rotation + when viewing from the end point of the rotation axis towards the origin. + Convention 3: Rotations will be interpreted in the passive sense. + Convention 4: Euler angle triplets are implemented using the Bunge convention, + with the angular ranges as [0, 2π],[0, π],[0, 2π]. + Convention 5: The rotation angle ω is limited to the interval [0, π]. + Convention 6: P = -1 (as default). + + Usage + ----- Vector "a" (defined in coordinate system "A") is passively rotated resulting in new coordinates "b" when expressed in system "B". b = Q * a b = np.dot(Q.asMatrix(),a) + """ __slots__ = ['quaternion'] def __init__(self,quaternion = np.array([1.0,0.0,0.0,0.0])): """ - Initializes to identity unless specified + Initializes to identity unless specified. - If a quaternion is given, it needs to comply with the convection. Use .fromQuaternion - to check the input. + Parameters + ---------- + quaternion : numpy.ndarray, optional + Unit quaternion that follows the conventions. Use .fromQuaternion to perform a sanity check. + """ if isinstance(quaternion,Quaternion): self.quaternion = quaternion.copy() @@ -46,14 +55,14 @@ class Rotation: self.quaternion = Quaternion(q=quaternion[0],p=quaternion[1:4]) def __copy__(self): - """Copy""" + """Copy.""" return self.__class__(self.quaternion) copy = __copy__ def __repr__(self): - """Value in selected representation""" + """Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles.""" return '\n'.join([ '{}'.format(self.quaternion), 'Matrix:\n{}'.format( '\n'.join(['\t'.join(list(map(str,self.asMatrix()[i,:]))) for i in range(3)]) ), @@ -62,9 +71,18 @@ class Rotation: def __mul__(self, other): """ - Multiplication + Multiplication. - Rotation: Details needed (active/passive), rotation of (3,3,3,3)-matrix should be considered + Parameters + ---------- + other : numpy.ndarray or Rotation + Vector, second or fourth order tensor, or rotation object that is rotated. + + Todo + ---- + Document details active/passive) + considere rotation of (3,3,3,3)-matrix + """ if isinstance(other, Rotation): # rotate a rotation return self.__class__(self.quaternion * other.quaternion).standardize() @@ -104,32 +122,48 @@ class Rotation: def inverse(self): - """In-place inverse rotation/backward rotation""" + """In-place inverse rotation/backward rotation.""" self.quaternion.conjugate() return self def inversed(self): - """Inverse rotation/backward rotation""" + """Inverse rotation/backward rotation.""" return self.copy().inverse() def standardize(self): - """In-place quaternion representation with positive q""" + """In-place quaternion representation with positive q.""" if self.quaternion.q < 0.0: self.quaternion.homomorph() return self def standardized(self): - """Quaternion representation with positive q""" + """Quaternion representation with positive q.""" return self.copy().standardize() def misorientation(self,other): - """Misorientation""" + """ + Get Misorientation. + + Parameters + ---------- + other : Rotation + Rotation to which the misorientation is computed. + + """ return other*self.inversed() def average(self,other): - """Calculate the average rotation""" + """ + Calculate the average rotation. + + Parameters + ---------- + other : Rotation + Rotation from which the average is rotated. + + """ return Rotation.fromAverage([self,other]) @@ -137,41 +171,75 @@ class Rotation: # convert to different orientation representations (numpy arrays) def asQuaternion(self): - """Unit quaternion: (q, [p_1, p_2, p_3])""" + """Unit quaternion: (q, p_1, p_2, p_3).""" return self.quaternion.asArray() def asEulers(self, degrees = False): - """Bunge-Euler angles: (φ_1, ϕ, φ_2)""" + """ + Bunge-Euler angles: (φ_1, ϕ, φ_2). + + Parameters + ---------- + degrees : bool, optional + return angles in degrees. + + """ eu = qu2eu(self.quaternion.asArray()) if degrees: eu = np.degrees(eu) return eu def asAxisAngle(self, degrees = False): - """Axis-angle pair: ([n_1, n_2, n_3], ω)""" + """ + Axis angle pair: ([n_1, n_2, n_3], ω). + + Parameters + ---------- + degrees : bool, optional + return rotation angle in degrees. + + """ ax = qu2ax(self.quaternion.asArray()) if degrees: ax[3] = np.degrees(ax[3]) return ax def asMatrix(self): - """Rotation matrix""" + """Rotation matrix.""" return qu2om(self.quaternion.asArray()) - def asRodrigues(self,vector=False): - """Rodrigues-Frank vector: ([n_1, n_2, n_3], tan(ω/2))""" + def asRodrigues(self, + vector=False): + """ + Rodrigues-Frank vector: ([n_1, n_2, n_3], tan(ω/2)). + + Parameters + ---------- + vector : bool, optional + return as array of length 3, i.e. scale the unit vector giving the rotation axis. + + """ ro = qu2ro(self.quaternion.asArray()) return ro[:3]*ro[3] if vector else ro def asHomochoric(self): - """Homochoric vector: (h_1, h_2, h_3)""" + """Homochoric vector: (h_1, h_2, h_3).""" return qu2ho(self.quaternion.asArray()) def asCubochoric(self): + """Cubochoric vector: (c_1, c_2, c_3).""" return qu2cu(self.quaternion.asArray()) def asM(self): - """Intermediate representation supporting quaternion averaging (see F. Landis Markley et al.)""" + """ + Intermediate representation supporting quaternion averaging. + + References + ---------- + F. Landis Markley et al., Journal of Guidance, Control, and Dynamics 30(4):1193-1197, 2007 + https://doi.org/10.2514/1.28949 + + """ return self.quaternion.asM() @@ -299,14 +367,20 @@ class Rotation: rotations, weights = []): """ - Average rotation - - ref: F. Landis Markley, Yang Cheng, John Lucas Crassidis, and Yaakov Oshman. - Averaging Quaternions, - Journal of Guidance, Control, and Dynamics, Vol. 30, No. 4 (2007), pp. 1193-1197. - doi: 10.2514/1.28949 + Average rotation. + + References + ---------- + F. Landis Markley et al., Journal of Guidance, Control, and Dynamics 30(4):1193-1197, 2007 + https://doi.org/10.2514/1.28949 - usage: input a list of rotations and optional weights + Parameters + ---------- + rotations : list of Rotations + Rotations to average from + weights : list of floats, optional + Weights for each rotation used for averaging + """ if not all(isinstance(item, Rotation) for item in rotations): raise TypeError("Only instances of Rotation can be averaged.") @@ -339,42 +413,78 @@ class Rotation: # ****************************************************************************************** class Symmetry: """ - Symmetry operations for lattice systems + Symmetry operations for lattice systems. + References + ---------- https://en.wikipedia.org/wiki/Crystal_system + """ lattices = [None,'orthorhombic','tetragonal','hexagonal','cubic',] def __init__(self, symmetry = None): - if isinstance(symmetry, str) and symmetry.lower() in Symmetry.lattices: - self.lattice = symmetry.lower() - else: - self.lattice = None + """ + Symmetry Definition. + + Parameters + ---------- + symmetry : str, optional + label of the crystal system + + """ + if symmetry is not None and symmetry.lower() not in Symmetry.lattices: + raise KeyError('Symmetry/crystal system "{}" is unknown'.format(symmetry)) + + self.lattice = symmetry.lower() if isinstance(symmetry,str) else symmetry def __copy__(self): - """Copy""" + """Copy.""" return self.__class__(self.lattice) copy = __copy__ def __repr__(self): - """Readable string""" + """Readable string.""" return '{}'.format(self.lattice) def __eq__(self, other): - """Equal to other""" + """ + Equal to other. + + Parameters + ---------- + other : Symmetry + Symmetry to check for equality. + + """ return self.lattice == other.lattice def __neq__(self, other): - """Not equal to other""" + """ + Not Equal to other. + + Parameters + ---------- + other : Symmetry + Symmetry to check for inequality. + + """ return not self.__eq__(other) def __cmp__(self,other): - """Linear ordering""" + """ + Linear ordering. + + Parameters + ---------- + other : Symmetry + Symmetry to check for for order. + + """ myOrder = Symmetry.lattices.index(self.lattice) otherOrder = Symmetry.lattices.index(other.lattice) return (myOrder > otherOrder) - (myOrder < otherOrder) @@ -458,7 +568,7 @@ class Symmetry: def inFZ(self,rodrigues): """ - Check whether given Rodrigues vector falls into fundamental zone of own symmetry. + Check whether given Rodriques-Frank vector falls into fundamental zone of own symmetry. Fundamental zone in Rodrigues space is point symmetric around origin. """ @@ -491,11 +601,13 @@ class Symmetry: def inDisorientationSST(self,rodrigues): """ - Check whether given Rodrigues vector (of misorientation) falls into standard stereographic triangle of own symmetry. + Check whether given Rodriques-Frank vector (of misorientation) falls into standard stereographic triangle of own symmetry. + + References + ---------- + A. Heinz and P. Neumann, Acta Crystallographica Section A 47:780-789, 1991 + https://doi.org/10.1107/S0108767391006864 - Determination of disorientations follow the work of A. Heinz and P. Neumann: - Representation of Orientation and Disorientation Data for Cubic, Hexagonal, Tetragonal and Orthorhombic Crystals - Acta Cryst. (1991). A47, 780-789 """ if (len(rodrigues) != 3): raise ValueError('Input is not a Rodriques-Frank vector.\n') @@ -611,11 +723,15 @@ class Symmetry: # ****************************************************************************************** class Lattice: """ - Lattice system + Lattice system. Currently, this contains only a mapping from Bravais lattice to symmetry and orientation relationships. It could include twin and slip systems. + + References + ---------- https://en.wikipedia.org/wiki/Bravais_lattice + """ lattices = { @@ -628,18 +744,27 @@ class Lattice: def __init__(self, lattice): + """ + New lattice of given type. + + Parameters + ---------- + lattice : str + Bravais lattice. + + """ self.lattice = lattice self.symmetry = Symmetry(self.lattices[lattice]['symmetry']) def __repr__(self): - """Report basic lattice information""" + """Report basic lattice information.""" return 'Bravais lattice {} ({} symmetry)'.format(self.lattice,self.symmetry) # Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation - # from S. Morito et al. Journal of Alloys and Compounds 577 (2013) 587-S592 - # also see K. Kitahara et al. Acta Materialia 54 (2006) 1279-1288 + # from S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013 + # also see K. Kitahara et al., Acta Materialia 54:1279-1288, 2006 KS = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 1, 1, 1],[ 0, 1, 1]], @@ -693,7 +818,7 @@ class Lattice: [[ 1, 0, 1],[ -1, 1, -1]]],dtype='float')} # Greninger--Troiano orientation relationship for fcc <-> bcc transformation - # from Y. He et al. Journal of Applied Crystallography 39 (2006) 72-81 + # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006 GT = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 1, 1, 1],[ 1, 0, 1]], @@ -747,7 +872,7 @@ class Lattice: [[-17,-12, 5],[-17, 7, 17]]],dtype='float')} # Greninger--Troiano' orientation relationship for fcc <-> bcc transformation - # from Y. He et al. Journal of Applied Crystallography 39 (2006) 72-81 + # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006 GTprime = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 7, 17, 17],[ 12, 5, 17]], @@ -801,7 +926,7 @@ class Lattice: [[ 1, 1, 0],[ 1, 1, -1]]],dtype='float')} # Nishiyama--Wassermann orientation relationship for fcc <-> bcc transformation - # from H. Kitahara et al. Materials Characterization 54 (2005) 378-386 + # from H. Kitahara et al., Materials Characterization 54:378-386, 2005 NW = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 1, 1, 1],[ 0, 1, 1]], @@ -831,7 +956,7 @@ class Lattice: [[ -1, -1, -2],[ 0, -1, 1]]],dtype='float')} # Pitsch orientation relationship for fcc <-> bcc transformation - # from Y. He et al. Acta Materialia 53 (2005) 1179-1190 + # from Y. He et al., Acta Materialia 53:1179-1190, 2005 Pitsch = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 0, 1, 0],[ -1, 0, 1]], @@ -861,7 +986,7 @@ class Lattice: [[ 1, 1, 0],[ 1, 1, -1]]],dtype='float')} # Bain orientation relationship for fcc <-> bcc transformation - # from Y. He et al./Journal of Applied Crystallography (2006). 39, 72-81 + # from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006 Bain = {'mapping':{'fcc':0,'bcc':1}, 'planes': np.array([ [[ 1, 0, 0],[ 1, 0, 0]], @@ -873,12 +998,32 @@ class Lattice: [[ 1, 0, 0],[ 1, 1, 0]]],dtype='float')} def relationOperations(self,model): + """ + Crystallographic orientation relationships for phase transformations. + References + ---------- + S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013 + https://doi.org/10.1016/j.jallcom.2012.02.004 + + K. Kitahara et al., Acta Materialia 54(5):1279-1288, 2006 + https://doi.org/10.1016/j.actamat.2005.11.001 + + Y. He et al., Journal of Applied Crystallography 39:72-81, 2006 + https://doi.org/10.1107/S0021889805038276 + + H. Kitahara et al., Materials Characterization 54(4-5):378-386, 2005 + https://doi.org/10.1016/j.matchar.2004.12.015 + + Y. He et al., Acta Materialia 53(4):1179-1190, 2005 + https://doi.org/10.1016/j.actamat.2004.11.021 + + """ models={'KS':self.KS, 'GT':self.GT, "GT'":self.GTprime, 'NW':self.NW, 'Pitsch': self.Pitsch, 'Bain':self.Bain} try: relationship = models[model] - except: + except KeyError : raise KeyError('Orientation relationship "{}" is unknown'.format(model)) if self.lattice not in relationship['mapping']: @@ -909,19 +1054,29 @@ class Lattice: class Orientation: """ - Crystallographic orientation + Crystallographic orientation. - A crystallographic orientation contains a rotation and a lattice + A crystallographic orientation contains a rotation and a lattice. """ __slots__ = ['rotation','lattice'] def __repr__(self): - """Report lattice type and orientation""" + """Report lattice type and orientation.""" return self.lattice.__repr__()+'\n'+self.rotation.__repr__() def __init__(self, rotation, lattice): - + """ + New orientation from rotation and lattice. + + Parameters + ---------- + rotation : Rotation + Rotation specifying the lattice orientation. + lattice : Lattice + Lattice type of the crystal. + + """ if isinstance(lattice, Lattice): self.lattice = lattice else: @@ -971,7 +1126,7 @@ class Orientation: return self.lattice.symmetry.inFZ(self.rotation.asRodrigues(vector=True)) def equivalentOrientations(self,members=[]): - """List of orientations which are symmetrically equivalent""" + """List of orientations which are symmetrically equivalent.""" try: iter(members) # asking for (even empty) list of members? except TypeError: @@ -981,12 +1136,12 @@ class Orientation: for q in self.lattice.symmetry.symmetryOperations(members)] # yes, return list of rotations def relatedOrientations(self,model): - """List of orientations related by the given orientation relationship""" + """List of orientations related by the given orientation relationship.""" r = self.lattice.relationOperations(model) return [self.__class__(self.rotation*o,r['lattice']) for o in r['rotations']] def reduced(self): - """Transform orientation to fall into fundamental zone according to symmetry""" + """Transform orientation to fall into fundamental zone according to symmetry.""" for me in self.equivalentOrientations(): if self.lattice.symmetry.inFZ(me.rotation.asRodrigues(vector=True)): break @@ -996,7 +1151,7 @@ class Orientation: axis, proper = False, SST = True): - """Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)""" + """Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST).""" if SST: # pole requested to be within SST for i,o in enumerate(self.equivalentOrientations()): # test all symmetric equivalent quaternions pole = o.rotation*axis # align crystal direction to axis @@ -1008,7 +1163,7 @@ class Orientation: def IPFcolor(self,axis): - """TSL color of inverse pole figure for given axis""" + """TSL color of inverse pole figure for given axis.""" color = np.zeros(3,'d') for o in self.equivalentOrientations(): @@ -1023,7 +1178,7 @@ class Orientation: def fromAverage(cls, orientations, weights = []): - """Create orientation from average of list of orientations""" + """Create orientation from average of list of orientations.""" if not all(isinstance(item, Orientation) for item in orientations): raise TypeError("Only instances of Orientation can be averaged.") @@ -1039,7 +1194,7 @@ class Orientation: def average(self,other): - """Calculate the average rotation""" + """Calculate the average rotation.""" return Orientation.fromAverage([self,other]) @@ -1080,10 +1235,10 @@ def isone(a): def iszero(a): return np.isclose(a,0.0,atol=1.0e-12,rtol=0.0) -#---------- quaternion ---------- +#---------- Quaternion ---------- def qu2om(qu): - """Quaternion to orientation matrix""" + """Quaternion to rotation matrix.""" qq = qu[0]**2-(qu[1]**2 + qu[2]**2 + qu[3]**2) om = np.diag(qq + 2.0*np.array([qu[1],qu[2],qu[3]])**2) @@ -1097,7 +1252,7 @@ def qu2om(qu): def qu2eu(qu): - """Quaternion to Euler angles""" + """Quaternion to Bunge-Euler angles.""" q03 = qu[0]**2+qu[3]**2 q12 = qu[1]**2+qu[2]**2 chi = np.sqrt(q03*q12) @@ -1117,7 +1272,7 @@ def qu2eu(qu): def qu2ax(qu): """ - Quaternion to axis angle + Quaternion to axis angle pair. Modified version of the original formulation, should be numerically more stable """ @@ -1134,7 +1289,7 @@ def qu2ax(qu): def qu2ro(qu): - """Quaternion to Rodrigues vector""" + """Quaternion to Rodriques-Frank vector.""" if iszero(qu[0]): ro = [qu[1], qu[2], qu[3], np.inf] else: @@ -1146,7 +1301,7 @@ def qu2ro(qu): def qu2ho(qu): - """Quaternion to homochoric""" + """Quaternion to homochoric vector.""" omega = 2.0 * np.arccos(np.clip(qu[0],-1.0,1.0)) # avoid numerical difficulties if iszero(omega): @@ -1160,15 +1315,15 @@ def qu2ho(qu): def qu2cu(qu): - """Quaternion to cubochoric""" + """Quaternion to cubochoric vector.""" return ho2cu(qu2ho(qu)) -#---------- orientation matrix ---------- +#---------- Rotation matrix ---------- def om2qu(om): """ - Orientation matrix to quaternion + Rotation matrix to quaternion. The original formulation (direct conversion) had (numerical?) issues """ @@ -1176,7 +1331,7 @@ def om2qu(om): def om2eu(om): - """Orientation matrix to Euler angles""" + """Rotation matrix to Bunge-Euler angles.""" if abs(om[2,2]) < 1.0: zeta = 1.0/np.sqrt(1.0-om[2,2]**2) eu = np.array([np.arctan2(om[2,0]*zeta,-om[2,1]*zeta), @@ -1191,7 +1346,7 @@ def om2eu(om): def om2ax(om): - """Orientation matrix to axis angle""" + """Rotation matrix to axis angle pair.""" ax=np.empty(4) # first get the rotation angle @@ -1212,24 +1367,24 @@ def om2ax(om): def om2ro(om): - """Orientation matrix to Rodriques vector""" + """Rotation matrix to Rodriques-Frank vector.""" return eu2ro(om2eu(om)) def om2ho(om): - """Orientation matrix to homochoric""" + """Rotation matrix to homochoric vector.""" return ax2ho(om2ax(om)) def om2cu(om): - """Orientation matrix to cubochoric""" + """Rotation matrix to cubochoric vector.""" return ho2cu(om2ho(om)) -#---------- Euler angles ---------- +#---------- Bunge-Euler angles ---------- def eu2qu(eu): - """Euler angles to quaternion""" + """Bunge-Euler angles to quaternion.""" ee = 0.5*eu cPhi = np.cos(ee[1]) sPhi = np.sin(ee[1]) @@ -1242,7 +1397,7 @@ def eu2qu(eu): def eu2om(eu): - """Euler angles to orientation matrix""" + """Bunge-Euler angles to rotation matrix.""" c = np.cos(eu) s = np.sin(eu) @@ -1255,7 +1410,7 @@ def eu2om(eu): def eu2ax(eu): - """Euler angles to axis angle""" + """Bunge-Euler angles to axis angle pair.""" t = np.tan(eu[1]*0.5) sigma = 0.5*(eu[0]+eu[2]) delta = 0.5*(eu[0]-eu[2]) @@ -1266,7 +1421,7 @@ def eu2ax(eu): if iszero(alpha): ax = np.array([ 0.0, 0.0, 1.0, 0.0 ]) else: - ax = -P/tau * np.array([ t*np.cos(delta), t*np.sin(delta), np.sin(sigma) ]) # passive axis-angle pair so a minus sign in front + ax = -P/tau * np.array([ t*np.cos(delta), t*np.sin(delta), np.sin(sigma) ]) # passive axis angle pair so a minus sign in front ax = np.append(ax,alpha) if alpha < 0.0: ax *= -1.0 # ensure alpha is positive @@ -1274,8 +1429,8 @@ def eu2ax(eu): def eu2ro(eu): - """Euler angles to Rodrigues vector""" - ro = eu2ax(eu) # convert to axis angle representation + """Bunge-Euler angles to Rodriques-Frank vector.""" + ro = eu2ax(eu) # convert to axis angle pair representation if ro[3] >= np.pi: # Differs from original implementation. check convention 5 ro[3] = np.inf elif iszero(ro[3]): @@ -1287,19 +1442,19 @@ def eu2ro(eu): def eu2ho(eu): - """Euler angles to homochoric""" + """Bunge-Euler angles to homochoric vector.""" return ax2ho(eu2ax(eu)) def eu2cu(eu): - """Euler angles to cubochoric""" + """Bunge-Euler angles to cubochoric vector.""" return ho2cu(eu2ho(eu)) -#---------- axis angle ---------- +#---------- Axis angle pair ---------- def ax2qu(ax): - """Axis angle to quaternion""" + """Axis angle pair to quaternion.""" if iszero(ax[3]): qu = np.array([ 1.0, 0.0, 0.0, 0.0 ]) else: @@ -1311,7 +1466,7 @@ def ax2qu(ax): def ax2om(ax): - """Axis angle to orientation matrix""" + """Axis angle pair to rotation matrix.""" c = np.cos(ax[3]) s = np.sin(ax[3]) omc = 1.0-c @@ -1326,12 +1481,12 @@ def ax2om(ax): def ax2eu(ax): - """Orientation matrix to Euler angles""" + """Rotation matrix to Bunge Euler angles.""" return om2eu(ax2om(ax)) def ax2ro(ax): - """Axis angle to Rodrigues vector""" + """Axis angle pair to Rodriques-Frank vector.""" if iszero(ax[3]): ro = [ 0.0, 0.0, P, 0.0 ] else: @@ -1344,36 +1499,36 @@ def ax2ro(ax): def ax2ho(ax): - """Axis angle to homochoric""" + """Axis angle pair to homochoric vector.""" f = (0.75 * ( ax[3] - np.sin(ax[3]) ))**(1.0/3.0) ho = ax[0:3] * f return ho def ax2cu(ax): - """Axis angle to cubochoric""" + """Axis angle pair to cubochoric vector.""" return ho2cu(ax2ho(ax)) -#---------- Rodrigues--Frank ---------- +#---------- Rodrigues-Frank vector ---------- def ro2qu(ro): - """Rodrigues vector to quaternion""" + """Rodriques-Frank vector to quaternion.""" return ax2qu(ro2ax(ro)) def ro2om(ro): - """Rodgrigues vector to orientation matrix""" + """Rodgrigues-Frank vector to rotation matrix.""" return ax2om(ro2ax(ro)) def ro2eu(ro): - """Rodrigues vector to orientation matrix""" + """Rodriques-Frank vector to Bunge-Euler angles.""" return om2eu(ro2om(ro)) def ro2ax(ro): - """Rodrigues vector to axis angle""" + """Rodriques-Frank vector to axis angle pair.""" ta = ro[3] if iszero(ta): @@ -1389,7 +1544,7 @@ def ro2ax(ro): def ro2ho(ro): - """Rodrigues vector to homochoric""" + """Rodriques-Frank vector to homochoric vector.""" if iszero(np.sum(ro[0:3]**2.0)): ho = [ 0.0, 0.0, 0.0 ] else: @@ -1400,29 +1555,29 @@ def ro2ho(ro): def ro2cu(ro): - """Rodrigues vector to cubochoric""" + """Rodriques-Frank vector to cubochoric vector.""" return ho2cu(ro2ho(ro)) -#---------- homochoric ---------- +#---------- Homochoric vector---------- def ho2qu(ho): - """Homochoric to quaternion""" + """Homochoric vector to quaternion.""" return ax2qu(ho2ax(ho)) def ho2om(ho): - """Homochoric to orientation matrix""" + """Homochoric vector to rotation matrix.""" return ax2om(ho2ax(ho)) def ho2eu(ho): - """Homochoric to Euler angles""" + """Homochoric vector to Bunge-Euler angles.""" return ax2eu(ho2ax(ho)) def ho2ax(ho): - """Homochoric to axis angle""" + """Homochoric vector to axis angle pair.""" tfit = np.array([+1.0000000000018852, -0.5000000002194847, -0.024999992127593126, -0.003928701544781374, -0.0008152701535450438, -0.0002009500426119712, @@ -1448,42 +1603,42 @@ def ho2ax(ho): def ho2ro(ho): - """Axis angle to Rodriques vector""" + """Axis angle pair to Rodriques-Frank vector.""" return ax2ro(ho2ax(ho)) def ho2cu(ho): - """Homochoric to cubochoric""" + """Homochoric vector to cubochoric vector.""" return Lambert.BallToCube(ho) -#---------- cubochoric ---------- +#---------- Cubochoric ---------- def cu2qu(cu): - """Cubochoric to quaternion""" + """Cubochoric vector to quaternion.""" return ho2qu(cu2ho(cu)) def cu2om(cu): - """Cubochoric to orientation matrix""" + """Cubochoric vector to rotation matrix.""" return ho2om(cu2ho(cu)) def cu2eu(cu): - """Cubochoric to Euler angles""" + """Cubochoric vector to Bunge-Euler angles.""" return ho2eu(cu2ho(cu)) def cu2ax(cu): - """Cubochoric to axis angle""" + """Cubochoric vector to axis angle pair.""" return ho2ax(cu2ho(cu)) def cu2ro(cu): - """Cubochoric to Rodrigues vector""" + """Cubochoric vector to Rodriques-Frank vector.""" return ho2ro(cu2ho(cu)) def cu2ho(cu): - """Cubochoric to homochoric""" + """Cubochoric vector to homochoric vector.""" return Lambert.CubeToBall(cu) diff --git a/python/damask/solver/__init__.py b/python/damask/solver/__init__.py index cd8f0b193..70f48eb26 100644 --- a/python/damask/solver/__init__.py +++ b/python/damask/solver/__init__.py @@ -1,7 +1,5 @@ -# -*- coding: UTF-8 no BOM -*- -"""Tools to control the various BVP solvers""" +"""Tools to control the various solvers.""" from .solver import Solver # noqa -from .spectral import Spectral # noqa from .marc import Marc # noqa from .abaqus import Abaqus # noqa diff --git a/python/damask/solver/abaqus.py b/python/damask/solver/abaqus.py index 22dbab045..693ec1360 100644 --- a/python/damask/solver/abaqus.py +++ b/python/damask/solver/abaqus.py @@ -1,17 +1,24 @@ -# -*- coding: UTF-8 no BOM -*- +import subprocess from .solver import Solver import damask -import subprocess + class Abaqus(Solver): + """Wrapper to run DAMASK with Abaqus.""" - def __init__(self,version=''): # example version string: 2017 - self.solver='Abaqus' - if version =='': - version = damask.Environment().options['ABAQUS_VERSION'] - else: - self.version = version + def __init__(self,version=int(damask.Environment().options['ABAQUS_VERSION'])): + """ + Create a Abaqus solver object. + + Parameters + ---------- + version : integer + Abaqus version + + """ + self.solver ='Abaqus' + self.version = int(version) def return_run_command(self,model): env=damask.Environment() @@ -21,7 +28,7 @@ class Abaqus(Solver): except OSError: # link to abqXXX not existing cmd='abaqus' process = subprocess.Popen(['abaqus','information=release'],stdout = subprocess.PIPE,stderr = subprocess.PIPE) - detectedVersion = process.stdout.readlines()[1].split()[1].decode('utf-8') + detectedVersion = int(process.stdout.readlines()[1].split()[1].decode('utf-8')) if self.version != detectedVersion: raise Exception('found Abaqus version {}, but requested {}'.format(detectedVersion,self.version)) return '{} -job {} -user {}/src/DAMASK_abaqus interactive'.format(cmd,model,env.rootDir()) diff --git a/python/damask/solver/marc.py b/python/damask/solver/marc.py index 9f63ab205..ca4ed3461 100644 --- a/python/damask/solver/marc.py +++ b/python/damask/solver/marc.py @@ -1,49 +1,47 @@ -# -*- coding: UTF-8 no BOM -*- - +import os +import subprocess +import shlex from .solver import Solver - +import damask class Marc(Solver): + """Wrapper to run DAMASK with MSCMarc.""" - def __init__(self): - self.solver = 'Marc' - - -#-------------------------- - def version(self): - import damask.environment - - return damask.environment.Environment().options['MARC_VERSION'] - + def __init__(self,version=float(damask.Environment().options['MARC_VERSION'])): + """ + Create a Marc solver object. -#-------------------------- - def libraryPath(self,release = ''): - import os,damask.environment + Parameters + ---------- + version : float + Marc version - MSCpath = damask.environment.Environment().options['MSC_ROOT'] - if len(release) == 0: release = self.version() - - path = '{}/mentat{}/shlib/linux64'.format(MSCpath,release) - - return path if os.path.exists(path) else '' + """ + self.solver ='Marc' + self.version = float(damask.environment.Environment().options['MARC_VERSION']) #-------------------------- - def toolsPath(self,release = ''): - import os,damask.environment + def libraryPath(self): - MSCpath = damask.environment.Environment().options['MSC_ROOT'] - if len(release) == 0: release = self.version() + path_MSC = damask.environment.Environment().options['MSC_ROOT'] + path_lib = '{}/mentat{}/shlib/linux64'.format(path_MSC,self.version) - path = '%s/marc%s/tools'%(MSCpath,release) + return path_lib if os.path.exists(path_lib) else '' + + +#-------------------------- + def toolsPath(self): + + path_MSC = damask.environment.Environment().options['MSC_ROOT'] + path_tools = '{}/marc{}/tools'.format(path_MSC,self.version) + + return path_tools if os.path.exists(path_tools) else '' - return path if os.path.exists(path) else '' - #-------------------------- def submit_job(self, - release = '', model = 'model', job = 'job1', logfile = None, @@ -51,25 +49,22 @@ class Marc(Solver): optimization ='', ): - import os,damask.environment - import subprocess,shlex - - if len(release) == 0: release = self.version() + damaskEnv = damask.environment.Environment() user = 'not found' if compile: - if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.f90'.format(release))): - user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(release)) + if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.f90'.format(self.version))): + user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(self.version)) else: - if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.marc'.format(release))): - user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(release)) + if os.path.isfile(os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}.marc'.format(self.version))): + user = os.path.join(damaskEnv.relPath('src/'),'DAMASK_marc{}'.format(self.version)) # Define options [see Marc Installation and Operation Guide, pp 23] script = 'run_damask_{}mp'.format(optimization) - cmd = os.path.join(self.toolsPath(release),script) + \ + cmd = os.path.join(self.toolsPath(),script) + \ ' -jid ' + model + '_' + job + \ ' -nprocd 1 -autorst 0 -ci n -cr n -dcoup 0 -b no -v no' diff --git a/python/damask/solver/solver.py b/python/damask/solver/solver.py index d210595b5..c1ca7ff69 100644 --- a/python/damask/solver/solver.py +++ b/python/damask/solver/solver.py @@ -1,21 +1,6 @@ -# -*- coding: UTF-8 no BOM -*- - - -import damask.solver - class Solver(): """ General class for solver specific functionality. Sub-classed by the individual solvers. """ - - def __init__(self,solver=''): - solverClass = { - 'spectral': damask.solver.Spectral, - 'marc': damask.solver.Marc, - } - if solver.lower() in list(solverClass.keys()): - self.__class__=solverClass[solver.lower()] - self.__init__() - diff --git a/python/damask/solver/spectral.py b/python/damask/solver/spectral.py deleted file mode 100644 index 7d40c1ec3..000000000 --- a/python/damask/solver/spectral.py +++ /dev/null @@ -1,9 +0,0 @@ -# -*- coding: UTF-8 no BOM -*- - - -from .solver import Solver - -class Spectral(Solver): - - def __init__(self): - self.solver='Spectral' diff --git a/src/crystallite.f90 b/src/crystallite.f90 index 246cb7092..0157db0e0 100644 --- a/src/crystallite.f90 +++ b/src/crystallite.f90 @@ -1274,7 +1274,7 @@ logical function integrateStress(ipc,ip,el,timeFraction) if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then - write(6,'(a,i3,/)') '<< CRYST integrateStress >> iteration ', NiterationStressLp + write(6,'(a,i3,/)') '<< CRYST integrateStress >> Lp iteration ', NiterationStressLp write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lpguess', transpose(Lpguess) write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lp_constitutive', transpose(Lp_constitutive) write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Fi', transpose(Fi_new) @@ -1377,6 +1377,7 @@ logical function integrateStress(ipc,ip,el,timeFraction) if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 & .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then + write(6,'(a,i3,/)') '<< CRYST integrateStress >> Li iteration ', NiterationStressLi write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Li_constitutive', transpose(Li_constitutive) write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Liguess', transpose(Liguess) endif @@ -1405,6 +1406,13 @@ logical function integrateStress(ipc,ip,el,timeFraction) else ! not converged and residuum not improved... steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction Liguess = Liguess_old + steplengthLi * deltaLi +#ifdef DEBUG + if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 & + .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & + .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then + write(6,'(a,1x,f7.4)') '<< CRYST integrateStress >> linear search for Liguess with step', steplengthLi + endif +#endif cycle LiLoop endif @@ -1450,6 +1458,13 @@ logical function integrateStress(ipc,ip,el,timeFraction) jacoCounterLi = jacoCounterLi + 1 Liguess = Liguess + steplengthLi * deltaLi +#ifdef DEBUG + if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 & + .and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) & + .or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then + write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> corrected Liguess by', transpose(deltaLi) + endif +#endif enddo LiLoop !* calculate new plastic and elastic deformation gradient diff --git a/src/grid/DAMASK_grid.f90 b/src/grid/DAMASK_grid.f90 index edf26af19..0bec7606c 100644 --- a/src/grid/DAMASK_grid.f90 +++ b/src/grid/DAMASK_grid.f90 @@ -118,6 +118,7 @@ program DAMASK_spectral ! assign mechanics solver depending on selected type select case (trim(config_numerics%getString('spectral_solver',defaultVal='basic'))) case ('basic') + write(6,'(a)') ' Basic solution algorithm' mech_init => grid_mech_spectral_basic_init mech_forward => grid_mech_spectral_basic_forward mech_solution => grid_mech_spectral_basic_solution @@ -125,6 +126,7 @@ program DAMASK_spectral case ('polarisation') if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) & call IO_warning(42, ext_msg='debug Divergence') + write(6,'(a)') ' Polarisation solution algorithm' mech_init => grid_mech_spectral_polarisation_init mech_forward => grid_mech_spectral_polarisation_forward mech_solution => grid_mech_spectral_polarisation_solution @@ -132,6 +134,7 @@ program DAMASK_spectral case ('fem') if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) & call IO_warning(42, ext_msg='debug Divergence') + write(6,'(a)') ' FEM solution algorithm' mech_init => grid_mech_FEM_init mech_forward => grid_mech_FEM_forward mech_solution => grid_mech_FEM_solution diff --git a/src/plastic_isotropic.f90 b/src/plastic_isotropic.f90 index 3b5ec6e5a..5c5d134f5 100644 --- a/src/plastic_isotropic.f90 +++ b/src/plastic_isotropic.f90 @@ -283,49 +283,52 @@ end subroutine plastic_isotropic_LpAndItsTangent !-------------------------------------------------------------------------------------------------- !> @brief calculates plastic velocity gradient and its tangent -! ToDo: Rename Tstar to Mi? !-------------------------------------------------------------------------------------------------- -subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of) +subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of) real(pReal), dimension(3,3), intent(out) :: & Li !< inleastic velocity gradient real(pReal), dimension(3,3,3,3), intent(out) :: & - dLi_dTstar !< derivative of Li with respect to the Mandel stress + dLi_dMi !< derivative of Li with respect to the Mandel stress real(pReal), dimension(3,3), intent(in) :: & - Tstar !< Mandel stress ToDo: Mi? + Mi !< Mandel stress integer, intent(in) :: & instance, & of real(pReal), dimension(3,3) :: & - Tstar_sph !< sphiatoric part of the Mandel stress + Mi_sph !< spherical part of the Mandel stress real(pReal) :: & - dot_gamma, & !< strainrate - norm_Tstar_sph, & !< euclidean norm of Tstar_sph - squarenorm_Tstar_sph !< square of the euclidean norm of Tstar_sph + dot_gamma, & !< shear rate + tr !< pressure integer :: & k, l, m, n associate(prm => param(instance), stt => state(instance)) - Tstar_sph = math_spherical33(Tstar) - squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph,Tstar_sph) - norm_Tstar_sph = sqrt(squarenorm_Tstar_sph) + tr=math_trace33(math_spherical33(Mi)) + + if (prm%dilatation .and. abs(tr) > 0.0_pReal) then ! no stress or J2 plasticity --> Li and its derivative are zero + Li = math_I3 & + * prm%dot_gamma_0/prm%M * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) & + * tr * abs(tr)**(prm%n-1.0_pReal) - if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! no stress or J2 plastitiy --> Li and its derivative are zero - dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Tstar_sph /(prm%M*stt%xi(of))) **prm%n - - Li = math_I3/sqrt(3.0_pReal) * dot_gamma/prm%M +#ifdef DEBUG + if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 & + .and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then + write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal + write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) & + * tr * abs(tr)**(prm%n-1.0_pReal) + end if +#endif + forall (k=1:3,l=1:3,m=1:3,n=1:3) & - dLi_dTstar(k,l,m,n) = (prm%n-1.0_pReal) * Tstar_sph(k,l)*Tstar_sph(m,n) / squarenorm_Tstar_sph - forall (k=1:3,l=1:3) & - dLi_dTstar(k,l,k,l) = dLi_dTstar(k,l,k,l) + 1.0_pReal - - dLi_dTstar = dot_gamma / prm%M * dLi_dTstar / norm_Tstar_sph + dLi_dMi(k,l,m,n) = n / tr * Li(k,l) * math_I3(m,n) + else - Li = 0.0_pReal - dLi_dTstar = 0.0_pReal + Li = 0.0_pReal + dLi_dMi = 0.0_pReal endif end associate diff --git a/src/plastic_phenopowerlaw.f90 b/src/plastic_phenopowerlaw.f90 index 0a0052dfb..a5c5788c9 100644 --- a/src/plastic_phenopowerlaw.f90 +++ b/src/plastic_phenopowerlaw.f90 @@ -250,6 +250,7 @@ subroutine plastic_phenopowerlaw_init !-------------------------------------------------------------------------------------------------- ! slip-twin related parameters slipAndTwinActive: if (prm%totalNslip > 0 .and. prm%totalNtwin > 0) then + prm%h0_TwinSlip = config%getFloat('h0_twinslip') prm%interaction_SlipTwin = lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,& config%getFloats('interaction_sliptwin'), & config%getString('lattice_structure'))