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Merge remote-tracking branch 'origin/development' into no-crystallite-dPdF

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Martin Diehl 2020-10-03 08:34:02 +02:00
parent 57174d0aba c9ead8bf59
commit cdf3c8cdee
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2
PRIVATE

@ -1 +1 @@
Subproject commit 25ce39dd0f5bf49dc5c2bec20767d93d2b76d353
Subproject commit 3b498f5cb3c50e669588106de1b4cdc4c03ffff1

2
VERSION
View File

@ -1 +1 @@
v3.0.0-alpha-374-gc545ad869
v3.0.0-alpha-433-g58229b885

207
examples/SpectralMethod/Polycrystal/material.yaml
View File

@ -1,107 +1,109 @@
homogenization:
SX:
mech: {type: none}
microstructure:
- constituents:
- fraction: 1.0
orientation: [1.0, 0.0, 0.0, 0.0]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
orientation: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase: Aluminum
homogenization: SX
material:
- constituents:
- fraction: 1.0
O: [1.0, 0.0, 0.0, 0.0]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7936696712125002, -0.28765777461664166, -0.3436487135089419, 0.4113964260949434]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.3986143167493579, -0.7014883552495493, 0.2154871765709027, 0.5500781677772945]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.28645844315788244, -0.022571491243423537, -0.467933059311115, -0.8357456192708106]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.33012772942625784, -0.6781865350268957, 0.6494525351030648, 0.09638521992649676]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.43596817439583935, -0.5982537129781701, 0.046599032277502436, 0.6707106499919265]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.169734823419553, -0.699615227367322, -0.6059581215838098, -0.33844257746495854]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.9698864809294915, 0.1729052643205874, -0.15948307917616958, 0.06315956884687175]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.46205660912967883, 0.3105054068891252, -0.617849551030653, 0.555294529545738]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.4512443497461787, -0.7636045534540555, -0.04739348426715133, -0.45939142396805815]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.2161856212656443, -0.6581450184826598, -0.5498086209601588, 0.4667112513346289]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.8753220715350803, -0.4561599367657419, -0.13298279533852678, -0.08969369719975541]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.11908260752431069, 0.18266024809834172, -0.7144822594012615, -0.664807992845101]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.751104669484278, 0.5585633382623958, -0.34579336397009175, 0.06538900566860861]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.08740438971703973, 0.8991264096610437, -0.4156704205935976, 0.10559485570696363]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.5584325870096193, 0.6016408353068798, -0.14280340445801173, 0.5529814994483859]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.4052725440888093, 0.25253073423599154, 0.5693263597910454, -0.669215876471182]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7570164606888676, 0.15265448024694664, -0.5998021466848317, 0.20942796551297105]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.6987659297138081, -0.132172211261028, -0.19693254724422338, 0.6748883269678543]
phase: Aluminum
homogenization: SX
- constituents:
- fraction: 1.0
O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase: Aluminum
homogenization: SX
phase:
Aluminum:
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
@ -117,7 +119,6 @@ phase:
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
type: phenopowerlaw

23
processing/pre/geom_fromMinimalSurface.py
View File

@ -4,8 +4,6 @@ import os
import sys
from optparse import OptionParser
import numpy as np
import damask
@ -13,14 +11,7 @@ scriptName = os.path.splitext(os.path.basename(__file__))[0]
scriptID = ' '.join([scriptName,damask.version])
minimal_surfaces = ['primitive','gyroid','diamond']
surface = {
'primitive': lambda x,y,z: np.cos(x)+np.cos(y)+np.cos(z),
'gyroid': lambda x,y,z: np.sin(x)*np.cos(y)+np.sin(y)*np.cos(z)+np.cos(x)*np.sin(z),
'diamond': lambda x,y,z: np.cos(x-y)*np.cos(z)+np.sin(x+y)*np.sin(z),
}
minimal_surfaces = list(damask.Geom._minimal_surface.keys())
# --------------------------------------------------------------------
# MAIN
@ -71,16 +62,8 @@ parser.set_defaults(type = minimal_surfaces[0],
name = None if filename == [] else filename[0]
damask.util.report(scriptName,name)
x,y,z = np.meshgrid(options.periods*2.0*np.pi*(np.arange(options.grid[0])+0.5)/options.grid[0],
options.periods*2.0*np.pi*(np.arange(options.grid[1])+0.5)/options.grid[1],
options.periods*2.0*np.pi*(np.arange(options.grid[2])+0.5)/options.grid[2],
indexing='xy',sparse=True)
microstructure = np.where(options.threshold < surface[options.type](x,y,z),
options.microstructure[1],options.microstructure[0])
geom=damask.Geom(microstructure,options.size,
comments=[scriptID + ' ' + ' '.join(sys.argv[1:])])
geom=damask.Geom.from_minimal_surface(options.grid,options.size,options.type,options.threshold,
options.periods,options.microstructure)
damask.util.croak(geom)
geom.save_ASCII(sys.stdout if name is None else name,compress=False)

191
python/damask/_geom.py
View File

@ -120,6 +120,29 @@ class Geom:
return np.unique(self.material).size
@staticmethod
def load(fname):
"""
Read a VTK rectilinear grid.
Parameters
----------
fname : str or or pathlib.Path
Geometry file to read.
Valid extension is .vtr, it will be appended if not given.
"""
v = VTK.load(fname if str(fname).endswith('.vtr') else str(fname)+'.vtr')
comments = v.get_comments()
grid = np.array(v.vtk_data.GetDimensions())-1
bbox = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
return Geom(material = v.get('material').reshape(grid,order='F'),
size = bbox[1] - bbox[0],
origin = bbox[0],
comments=comments)
@staticmethod
def load_ASCII(fname):
"""
@ -184,29 +207,6 @@ class Geom:
return Geom(material.reshape(grid,order='F'),size,origin,comments)
@staticmethod
def load(fname):
"""
Read a VTK rectilinear grid.
Parameters
----------
fname : str or or pathlib.Path
Geometry file to read.
Valid extension is .vtr, it will be appended if not given.
"""
v = VTK.load(fname if str(fname).endswith('.vtr') else str(fname)+'.vtr')
comments = v.get_comments()
grid = np.array(v.vtk_data.GetDimensions())-1
bbox = np.array(v.vtk_data.GetBounds()).reshape(3,2).T
return Geom(material = v.get('material').reshape(grid,order='F'),
size = bbox[1] - bbox[0],
origin = bbox[0],
comments=comments)
@staticmethod
def _find_closest_seed(seeds, weights, point):
return np.argmin(np.sum((np.broadcast_to(point,(len(seeds),3))-seeds)**2,axis=1) - weights)
@ -292,6 +292,131 @@ class Geom:
)
_minimal_surface = \
{'Schwarz P': lambda x,y,z: np.cos(x) + np.cos(y) + np.cos(z),
'Double Primitive': lambda x,y,z: ( 0.5 * (np.cos(x)*np.cos(y) + np.cos(y)*np.cos(z) + np.cos(z)*np.cos(x))
+ 0.2 * (np.cos(2*x) + np.cos(2*y) + np.cos(2*z)) ),
'Schwarz D': lambda x,y,z: ( np.sin(x)*np.sin(y)*np.sin(z)
+ np.sin(x)*np.cos(y)*np.cos(z)
+ np.cos(x)*np.cos(y)*np.sin(z)
+ np.cos(x)*np.sin(y)*np.cos(z) ),
'Complementary D': lambda x,y,z: ( np.cos(3*x+y)*np.cos(z) - np.sin(3*x-y)*np.sin(z) + np.cos(x+3*y)*np.cos(z)
+ np.sin(x-3*y)*np.sin(z) + np.cos(x-y)*np.cos(3*z) - np.sin(x+y)*np.sin(3*z) ),
'Double Diamond': lambda x,y,z: 0.5 * (np.sin(x)*np.sin(y)
+ np.sin(y)*np.sin(z)
+ np.sin(z)*np.sin(x)
+ np.cos(x) * np.cos(y) * np.cos(z) ),
'Dprime': lambda x,y,z: 0.5 * ( np.cos(x)*np.cos(y)*np.cos(z)
+ np.cos(x)*np.sin(y)*np.sin(z)
+ np.sin(x)*np.cos(y)*np.sin(z)
+ np.sin(x)*np.sin(y)*np.cos(z)
- np.sin(2*x)*np.sin(2*y)
- np.sin(2*y)*np.sin(2*z)
- np.sin(2*z)*np.sin(2*x) ) - 0.2,
'Gyroid': lambda x,y,z: np.cos(x)*np.sin(y) + np.cos(y)*np.sin(z) + np.cos(z)*np.sin(x),
'Gprime': lambda x,y,z : ( np.sin(2*x)*np.cos(y)*np.sin(z)
+ np.sin(2*y)*np.cos(z)*np.sin(x)
+ np.sin(2*z)*np.cos(x)*np.sin(y) ) + 0.32,
'Karcher K': lambda x,y,z: ( 0.3 * ( np.cos(x) + np.cos(y) + np.cos(z)
+ np.cos(x)*np.cos(y) + np.cos(y)*np.cos(z) + np.cos(z)*np.cos(x) )
- 0.4 * ( np.cos(2*x) + np.cos(2*y) + np.cos(2*z) ) ) + 0.2,
'Lidinoid': lambda x,y,z: 0.5 * ( np.sin(2*x)*np.cos(y)*np.sin(z)
+ np.sin(2*y)*np.cos(z)*np.sin(x)
+ np.sin(2*z)*np.cos(x)*np.sin(y)
- np.cos(2*x)*np.cos(2*y)
- np.cos(2*y)*np.cos(2*z)
- np.cos(2*z)*np.cos(2*x) ) + 0.15,
'Neovius': lambda x,y,z: ( 3 * (np.cos(x)+np.cos(y)+np.cos(z))
+ 4 * np.cos(x)*np.cos(y)*np.cos(z) ),
'Fisher-Koch S': lambda x,y,z: ( np.cos(2*x)*np.sin( y)*np.cos( z)
+ np.cos( x)*np.cos(2*y)*np.sin( z)
+ np.sin( x)*np.cos( y)*np.cos(2*z) ),
}
@staticmethod
def from_minimal_surface(grid,size,surface,threshold=0.0,periods=1,materials=(1,2)):
"""
Generate geometry from definition of triply periodic minimal surface.
Parameters
----------
grid : int numpy.ndarray of shape (3)
Number of grid points in x,y,z direction.
size : list or numpy.ndarray of shape (3)
Physical size of the geometry in meter.
surface : str
Type of the minimal surface. See notes for details.
threshold : float, optional.
Threshold of the minimal surface. Defaults to 0.0.
periods : integer, optional.
Number of periods per unit cell. Defaults to 1.
materials : (int, int), optional
Material IDs. Defaults to (1,2).
Notes
-----
The following triply-periodic minimal surfaces are implemented:
- Schwarz P
- Double Primitive
- Schwarz D
- Complementary D
- Double Diamond
- Dprime
- Gyroid
- Gprime
- Karcher K
- Lidinoid
- Neovius
- Fisher-Koch S
References
----------
Surface curvature in triply-periodic minimal surface architectures as
a distinct design parameter in preparing advanced tissue engineering scaffolds
Sébastien B G Blanquer, Maike Werner, Markus Hannula, Shahriar Sharifi,
Guillaume P R Lajoinie, David Eglin, Jari Hyttinen, André A Poot, and Dirk W Grijpma
10.1088/1758-5090/aa6553
Triply Periodic Bicontinuous Cubic Microdomain Morphologies by Symmetries
Meinhard Wohlgemuth, Nataliya Yufa, James Hoffman, and Edwin L. Thomas
10.1021/ma0019499
Minisurf – A minimal surface generator for finite element modeling and additive manufacturing
Meng-Ting Hsieh, Lorenzo Valdevit
10.1016/j.simpa.2020.100026
"""
x,y,z = np.meshgrid(periods*2.0*np.pi*(np.arange(grid[0])+0.5)/grid[0],
periods*2.0*np.pi*(np.arange(grid[1])+0.5)/grid[1],
periods*2.0*np.pi*(np.arange(grid[2])+0.5)/grid[2],
indexing='ij',sparse=True)
return Geom(material = np.where(threshold < Geom._minimal_surface[surface](x,y,z),materials[1],materials[0]),
size = size,
comments = util.execution_stamp('Geom','from_minimal_surface'),
)
def save(self,fname,compress=True):
"""
Generates vtk rectilinear grid.
Parameters
----------
fname : str, optional
Filename to write. If no file is given, a string is returned.
Valid extension is .vtr, it will be appended if not given.
compress : bool, optional
Compress with zlib algorithm. Defaults to True.
"""
v = VTK.from_rectilinearGrid(self.grid,self.size,self.origin)
v.add(self.material.flatten(order='F'),'material')
v.add_comments(self.comments)
v.save(fname if str(fname).endswith('.vtr') else str(fname)+'.vtr',parallel=False,compress=compress)
def save_ASCII(self,fname,compress=None):
"""
Writes a geom file.
@ -364,26 +489,6 @@ class Geom:
f.write(f'{reps} of {former}\n')
def save(self,fname,compress=True):
"""
Generates vtk rectilinear grid.
Parameters
----------
fname : str, optional
Filename to write. If no file is given, a string is returned.
Valid extension is .vtr, it will be appended if not given.
compress : bool, optional
Compress with zlib algorithm. Defaults to True.
"""
v = VTK.from_rectilinearGrid(self.grid,self.size,self.origin)
v.add(self.material.flatten(order='F'),'material')
v.add_comments(self.comments)
v.save(fname if str(fname).endswith('.vtr') else str(fname)+'.vtr',parallel=False,compress=compress)
def show(self):
"""Show on screen."""
v = VTK.from_rectilinearGrid(self.grid,self.size,self.origin)

60
python/damask/_rotation.py
View File

@ -1,6 +1,8 @@
import numpy as np
from . import mechanics
from . import util
from . import grid_filters
_P = -1
@ -647,13 +649,63 @@ class Rotation:
return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize()
# for compatibility (old names do not follow convention)
fromEulers = from_Eulers
fromQuaternion = from_quaternion
asAxisAngle = as_axis_angle
# for compatibility
__mul__ = __matmul__
@staticmethod
def from_ODF(weights,Eulers,N=500,degrees=True,fractions=True,seed=None):
"""
Sample discrete values from a binned ODF.
Parameters
----------
weights : numpy.ndarray of shape (n)
Texture intensity values (probability density or volume fraction) at Euler grid points.
Eulers : numpy.ndarray of shape (n,3)
Grid coordinates in Euler space at which weights are defined.
N : integer, optional
Number of discrete orientations to be sampled from the given ODF.
Defaults to 500.
degrees : boolean, optional
Euler grid values are in degrees. Defaults to True.
fractions : boolean, optional
ODF values correspond to volume fractions, not probability density.
Defaults to True.
seed: {None, int, array_like[ints], SeedSequence, BitGenerator, Generator}, optional
A seed to initialize the BitGenerator. Defaults to None, i.e. unpredictable entropy
will be pulled from the OS.
Returns
-------
samples : damask.Rotation of shape (N)
Array of sampled rotations closely representing the input ODF.
Notes
-----
Due to the distortion of Euler space in the vicinity of ϕ = 0, probability densities, p, defined on
grid points with ϕ = 0 will never result in reconstructed orientations as their dV/V = p dγ = p × 0.
Hence, it is recommended to transform any such dataset to cell centers that avoid grid points at ϕ = 0.
References
----------
P. Eisenlohr, F. Roters, Computational Materials Science 42(4), 670-678, 2008
https://doi.org/10.1016/j.commatsci.2007.09.015
"""
def _dg(eu,deg):
"""Return infinitesimal Euler space volume of bin(s)."""
Eulers_sorted = eu[np.lexsort((eu[:,0],eu[:,1],eu[:,2]))]
steps,size,_ = grid_filters.cell_coord0_gridSizeOrigin(Eulers_sorted)
delta = np.radians(size/steps) if deg else size/steps
return delta[0]*2.0*np.sin(delta[1]/2.0)*delta[2] / 8.0 / np.pi**2 * np.sin(np.radians(eu[:,1]) if deg else eu[:,1])
dg = 1.0 if fractions else _dg(Eulers,degrees)
dV_V = dg * np.maximum(0.0,weights.squeeze())
return Rotation.from_Eulers(Eulers[util.hybrid_IA(dV_V,N,seed)],degrees)
@staticmethod
def from_spherical_component(center,sigma,N=500,degrees=True,seed=None):
"""

15
python/damask/util.py
View File

@ -20,6 +20,7 @@ __all__=[
'execute',
'show_progress',
'scale_to_coprime',
'hybrid_IA',
'return_message',
'extendableOption',
'execution_stamp'
@ -187,6 +188,20 @@ def execution_stamp(class_name,function_name=None):
return f'damask.{class_name}{_function_name} v{version} ({now})'
def hybrid_IA(dist,N,seed=None):
N_opt_samples,N_inv_samples = (max(np.count_nonzero(dist),N),0) # random subsampling if too little samples requested
scale_,scale,inc_factor = (0.0,float(N_opt_samples),1.0)
while (not np.isclose(scale, scale_)) and (N_inv_samples != N_opt_samples):
repeats = np.rint(scale*dist).astype(int)
N_inv_samples = np.sum(repeats)
scale_,scale,inc_factor = (scale,scale+inc_factor*0.5*(scale - scale_), inc_factor*2.0) \
if N_inv_samples < N_opt_samples else \
(scale_,0.5*(scale_ + scale), 1.0)
return np.repeat(np.arange(len(dist)),repeats)[np.random.default_rng(seed).permutation(N_inv_samples)[:N]]
####################################################################################################
# Classes
####################################################################################################

1524
python/tests/reference/Rotation/ODF_experimental.odf Normal file
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198510
python/tests/reference/Rotation/ODF_experimental.txt Normal file
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186629
python/tests/reference/Rotation/ODF_experimental_cell.txt Normal file
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18
python/tests/test_Colormap.py
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@ -77,17 +77,17 @@ class TestColormap:
@pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh'])
@pytest.mark.parametrize('model',['rgb','hsv','hsl','xyz','lab','msh'])
def test_from_range(self,model,format,tmpdir):
def test_from_range(self,model,format,tmp_path):
N = np.random.randint(2,256)
c = Colormap.from_range(np.random.rand(3),np.random.rand(3),model=model,N=N) # noqa
eval(f'c.save_{format}(tmpdir/"color_out")')
eval(f'c.save_{format}(tmp_path/"color_out")')
@pytest.mark.parametrize('format',['ASCII','paraview','GOM','gmsh'])
@pytest.mark.parametrize('name',['strain','gnuplot','Greys','PRGn','viridis'])
def test_from_predefined(self,name,format,tmpdir):
def test_from_predefined(self,name,format,tmp_path):
N = np.random.randint(2,256)
c = Colormap.from_predefined(name,N) # noqa
os.chdir(tmpdir)
os.chdir(tmp_path)
eval(f'c.save_{format}()')
@pytest.mark.parametrize('format,name',[('ASCII','test.txt'),
@ -95,9 +95,9 @@ class TestColormap:
('GOM','test.legend'),
('gmsh','test.msh')
])
def test_write_filehandle(self,format,name,tmpdir):
def test_write_filehandle(self,format,name,tmp_path):
c = Colormap.from_predefined('Dark2') # noqa
fname = tmpdir/name
fname = tmp_path/name
with open(fname,'w') as f: # noqa
eval(f'c.save_{format}(f)')
for i in range(10):
@ -146,14 +146,14 @@ class TestColormap:
('GOM','.legend'),
('gmsh','.msh')
])
def test_compare_reference(self,format,ext,tmpdir,reference_dir,update):
def test_compare_reference(self,format,ext,tmp_path,reference_dir,update):
name = 'binary'
c = Colormap.from_predefined(name) # noqa
if update:
os.chdir(reference_dir)
eval(f'c.save_{format}()')
else:
os.chdir(tmpdir)
os.chdir(tmp_path)
eval(f'c.save_{format}()')
time.sleep(.5)
assert filecmp.cmp(tmpdir/(name+ext),reference_dir/(name+ext))
assert filecmp.cmp(tmp_path/(name+ext),reference_dir/(name+ext))

82
python/tests/test_Geom.py
View File

@ -42,46 +42,46 @@ class TestGeom:
assert str(default.diff(new)) != ''
def test_write_read_str(self,default,tmpdir):
default.save_ASCII(str(tmpdir/'default.geom'))
new = Geom.load_ASCII(str(tmpdir/'default.geom'))
def test_write_read_str(self,default,tmp_path):
default.save_ASCII(str(tmp_path/'default.geom'))
new = Geom.load_ASCII(str(tmp_path/'default.geom'))
assert geom_equal(default,new)
def test_write_read_file(self,default,tmpdir):
with open(tmpdir/'default.geom','w') as f:
def test_write_read_file(self,default,tmp_path):
with open(tmp_path/'default.geom','w') as f:
default.save_ASCII(f,compress=True)
with open(tmpdir/'default.geom') as f:
with open(tmp_path/'default.geom') as f:
new = Geom.load_ASCII(f)
assert geom_equal(default,new)
def test_read_write_vtr(self,default,tmpdir):
default.save(tmpdir/'default')
def test_read_write_vtr(self,default,tmp_path):
default.save(tmp_path/'default')
for _ in range(10):
time.sleep(.2)
if os.path.exists(tmpdir/'default.vtr'): break
if os.path.exists(tmp_path/'default.vtr'): break
new = Geom.load(tmpdir/'default.vtr')
new = Geom.load(tmp_path/'default.vtr')
assert geom_equal(new,default)
def test_invalid_geom(self,tmpdir):
with open('invalid_file','w') as f:
def test_invalid_geom(self,tmp_path):
with open(tmp_path/'invalid_file','w') as f:
f.write('this is not a valid header')
with open('invalid_file','r') as f:
with open(tmp_path/'invalid_file','r') as f:
with pytest.raises(TypeError):
Geom.load_ASCII(f)
def test_invalid_vtr(self,tmpdir):
def test_invalid_vtr(self,tmp_path):
v = VTK.from_rectilinearGrid(np.random.randint(5,10,3)*2,np.random.random(3) + 1.0)
v.save(tmpdir/'no_materialpoint.vtr')
v.save(tmp_path/'no_materialpoint.vtr')
for _ in range(10):
time.sleep(.2)
if os.path.exists(tmpdir/'no_materialpoint.vtr'): break
if os.path.exists(tmp_path/'no_materialpoint.vtr'): break
with pytest.raises(ValueError):
Geom.load(tmpdir/'no_materialpoint.vtr')
Geom.load(tmp_path/'no_materialpoint.vtr')
def test_invalid_material(self):
with pytest.raises(TypeError):
@ -92,9 +92,9 @@ class TestGeom:
assert g.material.dtype in np.sctypes['int']
@pytest.mark.parametrize('compress',[True,False])
def test_compress(self,default,tmpdir,compress):
default.save_ASCII(tmpdir/'default.geom',compress=compress)
new = Geom.load_ASCII(tmpdir/'default.geom')
def test_compress(self,default,tmp_path,compress):
default.save_ASCII(tmp_path/'default.geom',compress=compress)
new = Geom.load_ASCII(tmp_path/'default.geom')
assert geom_equal(new,default)
@ -360,3 +360,45 @@ class TestGeom:
elif approach == 'Voronoi':
geom = Geom.from_Voronoi_tessellation(grid,size,seeds, periodic=np.random.random()>0.5)
assert np.all(geom.material == material)
@pytest.mark.parametrize('surface',['Schwarz P',
'Double Primitive',
'Schwarz D',
'Complementary D',
'Double Diamond',
'Dprime',
'Gyroid',
'Gprime',
'Karcher K',
'Lidinoid',
'Neovius',
'Fisher-Koch S',
])
def test_minimal_surface_basic_properties(self,surface):
grid = np.random.randint(60,100,3)
size = np.ones(3)+np.random.rand(3)
threshold = 2*np.random.rand()-1.
periods = np.random.randint(2)+1
materials = np.random.randint(0,40,2)
geom = Geom.from_minimal_surface(grid,size,surface,threshold,periods,materials)
assert set(geom.material.flatten()) | set(materials) == set(materials) \
and (geom.size == size).all() and (geom.grid == grid).all()
@pytest.mark.parametrize('surface,threshold',[('Schwarz P',0),
('Double Primitive',-1./6.),
('Schwarz D',0),
('Complementary D',0),
('Double Diamond',-0.133),
('Dprime',-0.0395),
('Gyroid',0),
('Gprime',0.22913),
('Karcher K',0.17045),
('Lidinoid',0.14455),
('Neovius',0),
('Fisher-Koch S',0),
])
def test_minimal_surface_volume(self,surface,threshold):
grid = np.ones(3,dtype=int)*64
geom = Geom.from_minimal_surface(grid,np.ones(3),surface,threshold)
assert np.isclose(np.count_nonzero(geom.material==1)/np.prod(geom.grid),.5,rtol=1e-3)

42
python/tests/test_Rotation.py
View File

@ -1,11 +1,11 @@
import os
import pytest
import numpy as np
from scipy import stats
from damask import Rotation
from damask import Table
from damask import _rotation
from damask import grid_filters
n = 1000
atol=1.e-4
@ -13,7 +13,7 @@ atol=1.e-4
@pytest.fixture
def reference_dir(reference_dir_base):
"""Directory containing reference results."""
return os.path.join(reference_dir_base,'Rotation')
return reference_dir_base/'Rotation'
@pytest.fixture
def set_of_rotations(set_of_quaternions):
@ -943,3 +943,39 @@ class TestRotation:
sigma_out = np.degrees(np.std(dist))
p = np.average(p)
assert (.9 < sigma/sigma_out < 1.1) and p > 1e-2, f'{sigma/sigma_out},{p}'
@pytest.mark.parametrize('fractions',[True,False])
@pytest.mark.parametrize('degrees',[True,False])
@pytest.mark.parametrize('N',[2**13,2**14,2**15])
def test_ODF_cell(self,reference_dir,fractions,degrees,N):
steps = np.array([144,36,36])
limits = np.array([360.,90.,90.])
rng = tuple(zip(np.zeros(3),limits))
weights = Table.load(reference_dir/'ODF_experimental_cell.txt').get('intensity').flatten()
Eulers = grid_filters.cell_coord0(steps,limits)
Eulers = np.radians(Eulers) if not degrees else Eulers
Eulers_r = Rotation.from_ODF(weights,Eulers.reshape(-1,3,order='F'),N,degrees,fractions).as_Eulers(True)
weights_r = np.histogramdd(Eulers_r,steps,rng)[0].flatten(order='F')/N * np.sum(weights)
if fractions: assert np.sqrt(((weights_r - weights) ** 2).mean()) < 4
@pytest.mark.parametrize('degrees',[True,False])
@pytest.mark.parametrize('N',[2**13,2**14,2**15])
def test_ODF_node(self,reference_dir,degrees,N):
steps = np.array([144,36,36])
limits = np.array([360.,90.,90.])
rng = tuple(zip(-limits/steps*.5,limits-limits/steps*.5))
weights = Table.load(reference_dir/'ODF_experimental.txt').get('intensity')
weights = weights.reshape(steps+1,order='F')[:-1,:-1,:-1].reshape(-1,order='F')
Eulers = grid_filters.node_coord0(steps,limits)[:-1,:-1,:-1]
Eulers = np.radians(Eulers) if not degrees else Eulers
Eulers_r = Rotation.from_ODF(weights,Eulers.reshape(-1,3,order='F'),N,degrees).as_Eulers(True)
weights_r = np.histogramdd(Eulers_r,steps,rng)[0].flatten(order='F')/N * np.sum(weights)
assert np.sqrt(((weights_r - weights) ** 2).mean()) < 5

24
python/tests/test_Table.py
View File

@ -34,31 +34,31 @@ class TestTable:
assert np.allclose(d,1.0) and d.shape[1:] == (1,)
@pytest.mark.parametrize('mode',['str','path'])
def test_write_read(self,default,tmpdir,mode):
default.save(tmpdir/'default.txt')
def test_write_read(self,default,tmp_path,mode):
default.save(tmp_path/'default.txt')
if mode == 'path':
new = Table.load(tmpdir/'default.txt')
new = Table.load(tmp_path/'default.txt')
elif mode == 'str':
new = Table.load(str(tmpdir/'default.txt'))
new = Table.load(str(tmp_path/'default.txt'))
assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_read_file(self,default,tmpdir):
with open(tmpdir/'default.txt','w') as f:
def test_write_read_file(self,default,tmp_path):
with open(tmp_path/'default.txt','w') as f:
default.save(f)
with open(tmpdir/'default.txt') as f:
with open(tmp_path/'default.txt') as f:
new = Table.load(f)
assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_read_legacy_style(self,default,tmpdir):
with open(tmpdir/'legacy.txt','w') as f:
def test_write_read_legacy_style(self,default,tmp_path):
with open(tmp_path/'legacy.txt','w') as f:
default.save(f,legacy=True)
with open(tmpdir/'legacy.txt') as f:
with open(tmp_path/'legacy.txt') as f:
new = Table.load(f)
assert all(default.data==new.data) and default.shapes == new.shapes
def test_write_invalid_format(self,default,tmpdir):
def test_write_invalid_format(self,default,tmp_path):
with pytest.raises(TypeError):
default.save(tmpdir/'shouldnotbethere.txt',format='invalid')
default.save(tmp_path/'shouldnotbethere.txt',format='invalid')
@pytest.mark.parametrize('mode',['str','path'])
def test_read_ang(self,reference_dir,mode):

13
python/tests/test_util.py
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@ -1,5 +1,7 @@
import pytest
import numpy as np
from scipy import stats
from damask import util
@ -31,3 +33,14 @@ class TestUtil:
def test_lackofprecision(self):
with pytest.raises(ValueError):
util.scale_to_coprime(np.array([1/333.333,1,1]))
@pytest.mark.parametrize('rv',[stats.rayleigh(),stats.weibull_min(1.2),stats.halfnorm(),stats.pareto(2.62)])
def test_hybridIA(self,rv):
bins = np.linspace(0,10,100000)
centers = (bins[1:]+bins[:-1])/2
N_samples = bins.shape[0]-1000
dist = rv.pdf(centers)
selected = util.hybrid_IA(dist,N_samples)
dist_sampled = np.histogram(centers[selected],bins)[0]/N_samples*np.sum(dist)
assert np.sqrt(((dist - dist_sampled) ** 2).mean()) < .025 and selected.shape[0]==N_samples

4
src/CPFEM.f90
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@ -78,11 +78,11 @@ subroutine CPFEM_initAll
call DAMASK_interface_init
call prec_init
call IO_init
call YAML_types_init
call YAML_parse_init
call config_init
call math_init
call rotations_init
call YAML_types_init
call YAML_parse_init
call HDF5_utilities_init
call results_init(.false.)
call discretization_marc_init

4
src/CPFEM2.f90
View File

@ -48,11 +48,11 @@ subroutine CPFEM_initAll
#ifdef Mesh
call FEM_quadrature_init
#endif
call YAML_types_init
call YAML_parse_init
call config_init
call math_init
call rotations_init
call YAML_types_init
call YAML_parse_init
call lattice_init
call HDF5_utilities_init
call results_init(restart=interface_restartInc>0)

2
src/DAMASK_interface.f90
View File

@ -82,7 +82,7 @@ subroutine DAMASK_interface_init
print'(/,a)', ' <<<+- DAMASK_interface init -+>>>'
open(OUTPUT_unit, encoding='UTF-8') ! for special characters in output
if(worldrank == 0) open(OUTPUT_UNIT, encoding='UTF-8') ! for special characters in output
! http://patorjk.com/software/taag/#p=display&f=Lean&t=DAMASK%203
#ifdef DEBUG

17
src/IO.f90
View File

@ -427,20 +427,20 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
case (146)
msg = 'number of values does not match'
case (148)
msg = 'Nconstituents mismatch between homogenization and microstructure'
msg = 'Nconstituents mismatch between homogenization and material'
!--------------------------------------------------------------------------------------------------
! material error messages and related messages in mesh
case (150)
msg = 'index out of bounds'
case (151)
msg = 'microstructure has no constituents'
msg = 'material has no constituents'
case (153)
msg = 'sum of phase fractions differs from 1'
case (155)
msg = 'microstructure index out of bounds'
msg = 'material index out of bounds'
case (180)
msg = 'missing/invalid microstructure definition via State Variable 2'
msg = 'missing/invalid material definition via State Variable 2'
case (190)
msg = 'unknown element type:'
case (191)
@ -494,6 +494,10 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
msg = 'Unsupported feature'
case (706)
msg = 'Access by incorrect node type'
case (707)
msg = 'Abrupt end of file'
case (708)
msg = '--- expected after YAML file header'
!-------------------------------------------------------------------------------------------------
! errors related to the grid solver
@ -522,7 +526,7 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
case (842)
msg = 'incomplete information in grid mesh header'
case (843)
msg = 'microstructure count mismatch'
msg = 'material count mismatch'
case (844)
msg = 'invalid VTR file'
case (846)
@ -621,6 +625,9 @@ subroutine IO_warning(warning_ID,el,ip,g,ext_msg)
msg = 'polar decomposition failed'
case (700)
msg = 'unknown crystal symmetry'
case (709)
msg = 'read only the first document'
case (850)
msg = 'max number of cut back exceeded, terminating'
case default

120
src/YAML_parse.f90
View File

@ -227,6 +227,52 @@ logical function isKey(line)
end function isKey
!--------------------------------------------------------------------------------------------------
! @brief skip empty lines
! @details update start position in the block by skipping empty lines if present.
!--------------------------------------------------------------------------------------------------
subroutine skip_empty_lines(blck,s_blck)
character(len=*), intent(in) :: blck
integer, intent(inout) :: s_blck
logical :: empty
empty = .true.
do while(empty .and. len_trim(blck(s_blck:)) /= 0)
empty = len_trim(IO_rmComment(blck(s_blck:s_blck + index(blck(s_blck:),IO_EOL) - 2))) == 0
if(empty) s_blck = s_blck + index(blck(s_blck:),IO_EOL)
enddo
end subroutine skip_empty_lines
!--------------------------------------------------------------------------------------------------
! @brief skip file header
! @details update start position in the block by skipping file header if present.
!--------------------------------------------------------------------------------------------------
subroutine skip_file_header(blck,s_blck)
character(len=*), intent(in) :: blck
integer, intent(inout) :: s_blck
character(len=:), allocatable :: line
line = IO_rmComment(blck(s_blck:s_blck + index(blck(s_blck:),IO_EOL) - 2))
if(index(adjustl(line),'%YAML') == 1) then
s_blck = s_blck + index(blck(s_blck:),IO_EOL)
call skip_empty_lines(blck,s_blck)
if(trim(IO_rmComment(blck(s_blck:s_blck + index(blck(s_blck:),IO_EOL) - 2))) == '---') then
s_blck = s_blck + index(blck(s_blck:),IO_EOL)
else
call IO_error(708,ext_msg = line)
endif
endif
end subroutine skip_file_header
!--------------------------------------------------------------------------------------------------
! @brief reads a line of YAML block which is already in flow style
! @details Dicts should be enlcosed within '{}' for it to be consistent with DAMASK YAML parser
@ -363,7 +409,9 @@ recursive subroutine lst(blck,flow,s_blck,s_flow,offset)
do while (s_blck <= len_trim(blck))
e_blck = s_blck + index(blck(s_blck:),IO_EOL) - 2
line = IO_rmComment(blck(s_blck:e_blck))
if (len_trim(line) == 0) then
if(trim(line) == '---' .or. trim(line) == '...') then
exit
elseif (len_trim(line) == 0) then
s_blck = e_blck + 2 ! forward to next line
cycle
elseif(indentDepth(line,offset) > indent) then
@ -377,8 +425,10 @@ recursive subroutine lst(blck,flow,s_blck,s_flow,offset)
else
if(trim(adjustl(line)) == '-') then ! list item in next line
s_blck = e_blck + 2
e_blck = e_blck + index(blck(e_blck+2:),IO_EOL)
call skip_empty_lines(blck,s_blck)
e_blck = s_blck + index(blck(s_blck:),IO_EOL) - 2
line = IO_rmComment(blck(s_blck:e_blck))
if(trim(line) == '---') call IO_error(707,ext_msg=line)
if(indentDepth(line) < indent .or. indentDepth(line) == indent) &
call IO_error(701,ext_msg=line)
@ -447,7 +497,9 @@ recursive subroutine dct(blck,flow,s_blck,s_flow,offset)
do while (s_blck <= len_trim(blck))
e_blck = s_blck + index(blck(s_blck:),IO_EOL) - 2
line = IO_rmComment(blck(s_blck:e_blck))
if (len_trim(line) == 0) then
if(trim(line) == '---' .or. trim(line) == '...') then
exit
elseif (len_trim(line) == 0) then
s_blck = e_blck + 2 ! forward to next line
cycle
elseif(indentDepth(line,offset) < indent) then
@ -510,10 +562,12 @@ recursive subroutine decide(blck,flow,s_blck,s_flow,offset)
character(len=:), allocatable :: line
if(s_blck <= len(blck)) then
call skip_empty_lines(blck,s_blck)
e_blck = s_blck + index(blck(s_blck:),IO_EOL) - 2
line = IO_rmComment(blck(s_blck:e_blck))
if(len_trim(line) == 0) then
if(trim(line) == '---' .or. trim(line) == '...') then
continue ! end parsing at this point but not stop the simulation
elseif(len_trim(line) == 0) then
s_blck = e_blck +2
call decide(blck,flow,s_blck,s_flow,offset)
elseif (isListItem(line)) then
@ -548,23 +602,30 @@ function to_flow(blck)
character(len=:), allocatable :: to_flow
character(len=*), intent(in) :: blck !< YAML mixed style
character(len=:), allocatable :: line
integer :: s_blck, & !< start position in blck
s_flow, & !< start position in flow
offset, & !< counts leading '- ' in nested lists
end_line
if(isFlow(blck)) then
to_flow = trim(adjustl(blck))
else
allocate(character(len=len(blck)*2)::to_flow)
! move forward here (skip empty lines) and remove '----' if found
s_flow = 1
s_blck = 1
offset = 0
allocate(character(len=len(blck)*2)::to_flow)
s_flow = 1
s_blck = 1
offset = 0
if(len_trim(blck) /= 0) then
call skip_empty_lines(blck,s_blck)
call skip_file_header(blck,s_blck)
line = IO_rmComment(blck(s_blck:s_blck + index(blck(s_blck:),IO_EOL) - 2))
if(trim(line) == '---') s_blck = s_blck + index(blck(s_blck:),IO_EOL)
call decide(blck,to_flow,s_blck,s_flow,offset)
to_flow = trim(to_flow(:s_flow-1))
endif
end_line = index(to_flow,IO_EOL)
if(end_line > 0) to_flow = to_flow(:end_line-1)
line = IO_rmComment(blck(s_blck:s_blck+index(blck(s_blck:),IO_EOL)-2))
if(trim(line)== '---') call IO_warning(709,ext_msg=line)
to_flow = trim(to_flow(:s_flow-1))
end_line = index(to_flow,IO_EOL)
if(end_line > 0) to_flow = to_flow(:end_line-1)
end function to_flow
@ -636,6 +697,20 @@ subroutine selfTest
if (.not. to_flow(block_dict_newline) == flow_dict) error stop 'to_flow'
end block basic_dict
only_flow: block
character(len=*), parameter :: flow_dict = &
" {a: [b,c: {d: e}, f: g, e]}"//IO_EOL
character(len=*), parameter :: flow_list = &
" [a,b: c, d,e: {f: g}]"//IO_EOL
character(len=*), parameter :: flow_1 = &
"{a: [b, {c: {d: e}}, {f: g}, e]}"
character(len=*), parameter :: flow_2 = &
"[a, {b: c}, d, {e: {f: g}}]"
if (.not. to_flow(flow_dict) == flow_1) error stop 'to_flow'
if (.not. to_flow(flow_list) == flow_2) error stop 'to_flow'
end block only_flow
basic_flow: block
character(len=*), parameter :: flow_braces = &
" source: [{param: 1}, {param: 2}, {param: 3}, {param: 4}]"//IO_EOL
@ -650,12 +725,21 @@ subroutine selfTest
basic_mixed: block
character(len=*), parameter :: block_flow = &
"%YAML 1.1"//IO_EOL//&
" "//IO_EOL//&
" "//IO_EOL//&
"---"//IO_EOL//&
" aa:"//IO_EOL//&
" - "//IO_EOL//&
" param_1: [a: b, c, {d: {e: [f: g, h]}}]"//IO_EOL//&
" "//IO_EOL//&
" "//IO_EOL//&
" param_1: [a: b, c, {d: {e: [f: g, h]}}]"//IO_EOL//&
" - c: d"//IO_EOL//&
" bb:"//IO_EOL//&
" - {param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}"//IO_EOL
" "//IO_EOL//&
" - "//IO_EOL//&
" {param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}"//IO_EOL//&
"..."//IO_EOL
character(len=*), parameter :: mixed_flow = &
"{aa: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}, {c: d}], bb: [{param_1: [{a: b}, c, {d: {e: [{f: g}, h]}}]}]}"

10
src/discretization.f90
View File

@ -15,7 +15,7 @@ module discretization
discretization_nElem
integer, public, protected, dimension(:), allocatable :: &
discretization_microstructureAt
discretization_materialAt
real(pReal), public, protected, dimension(:,:), allocatable :: &
discretization_IPcoords0, &
@ -37,12 +37,12 @@ contains
!--------------------------------------------------------------------------------------------------
!> @brief stores the relevant information in globally accesible variables
!--------------------------------------------------------------------------------------------------
subroutine discretization_init(microstructureAt,&
subroutine discretization_init(materialAt,&
IPcoords0,NodeCoords0,&
sharedNodesBegin)
integer, dimension(:), intent(in) :: &
microstructureAt
materialAt
real(pReal), dimension(:,:), intent(in) :: &
IPcoords0, &
NodeCoords0
@ -51,10 +51,10 @@ subroutine discretization_init(microstructureAt,&
print'(/,a)', ' <<<+- discretization init -+>>>'; flush(6)
discretization_nElem = size(microstructureAt,1)
discretization_nElem = size(materialAt,1)
discretization_nIP = size(IPcoords0,2)/discretization_nElem
discretization_microstructureAt = microstructureAt
discretization_materialAt = materialAt
discretization_IPcoords0 = IPcoords0
discretization_IPcoords = IPcoords0

45
src/grid/DAMASK_grid.f90
View File

@ -181,7 +181,7 @@ program DAMASK_grid
if ((N_def /= N_n) .or. (N_n /= N_t) .or. N_n < 1) & ! sanity check
call IO_error(error_ID=837,el=currentLoadCase,ext_msg = trim(interface_loadFile)) ! error message for incomplete loadcase
newLoadCase%stress%myType='stress'
newLoadCase%stress%myType='p'
field = 1
newLoadCase%ID(field) = FIELD_MECH_ID ! mechanical active by default
thermalActive: if (any(thermal_type == THERMAL_conduction_ID)) then
@ -210,18 +210,16 @@ program DAMASK_grid
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not a *
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo
newLoadCase%deformation%maskLogical = transpose(reshape(temp_maskVector,[ 3,3])) ! logical mask in 3x3 notation
newLoadCase%deformation%maskFloat = merge(ones,zeros,newLoadCase%deformation%maskLogical) ! float (1.0/0.0) mask in 3x3 notation
newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
newLoadCase%deformation%mask = transpose(reshape(temp_maskVector,[ 3,3])) ! mask in 3x3 notation
newLoadCase%deformation%values = math_9to33(temp_valueVector) ! values in 3x3 notation
case('p','stress', 's')
temp_valueVector = 0.0_pReal
do j = 1, 9
temp_maskVector(j) = IO_stringValue(line,chunkPos,i+j) /= '*' ! true if not an asterisk
if (temp_maskVector(j)) temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j) ! read value where applicable
enddo
newLoadCase%stress%maskLogical = transpose(reshape(temp_maskVector,[ 3,3]))
newLoadCase%stress%maskFloat = merge(ones,zeros,newLoadCase%stress%maskLogical)
newLoadCase%stress%values = math_9to33(temp_valueVector)
newLoadCase%stress%mask = transpose(reshape(temp_maskVector,[ 3,3]))
newLoadCase%stress%values = math_9to33(temp_valueVector)
case('t','time','delta') ! increment time
newLoadCase%time = IO_floatValue(line,chunkPos,i+1)
case('n','incs','increments') ! number of increments
@ -268,8 +266,8 @@ program DAMASK_grid
print*, ' drop guessing along trajectory'
if (newLoadCase%deformation%myType == 'l') then
do j = 1, 3
if (any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .true.) .and. &
any(newLoadCase%deformation%maskLogical(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined
if (any(newLoadCase%deformation%mask(j,1:3) .eqv. .true.) .and. &
any(newLoadCase%deformation%mask(j,1:3) .eqv. .false.)) errorID = 832 ! each row should be either fully or not at all defined
enddo
print*, ' velocity gradient:'
else if (newLoadCase%deformation%myType == 'f') then
@ -278,20 +276,19 @@ program DAMASK_grid
print*, ' deformation gradient rate:'
endif
do i = 1, 3; do j = 1, 3
if(newLoadCase%deformation%maskLogical(i,j)) then
if(newLoadCase%deformation%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%deformation%values(i,j)
else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
endif
enddo; write(IO_STDOUT,'(/)',advance='no')
enddo
if (any(newLoadCase%stress%maskLogical .eqv. &
newLoadCase%deformation%maskLogical)) errorID = 831 ! exclusive or masking only
if (any(newLoadCase%stress%maskLogical .and. transpose(newLoadCase%stress%maskLogical) &
.and. (math_I3<1))) errorID = 838 ! no rotation is allowed by stress BC
if (any(newLoadCase%stress%mask .eqv. newLoadCase%deformation%mask)) errorID = 831 ! exclusive or masking only
if (any(newLoadCase%stress%mask .and. transpose(newLoadCase%stress%mask) .and. (math_I3<1))) &
errorID = 838 ! no rotation is allowed by stress BC
print*, ' stress / GPa:'
do i = 1, 3; do j = 1, 3
if(newLoadCase%stress%maskLogical(i,j)) then
if(newLoadCase%stress%mask(i,j)) then
write(IO_STDOUT,'(2x,f12.7)',advance='no') newLoadCase%stress%values(i,j)*1e-9_pReal
else
write(IO_STDOUT,'(2x,12a)',advance='no') ' * '
@ -368,11 +365,7 @@ program DAMASK_grid
timeinc = loadCases(currentLoadCase)%time/real(loadCases(currentLoadCase)%incs,pReal)
else
if (currentLoadCase == 1) then ! 1st load case of logarithmic scale
if (inc == 1) then ! 1st inc of 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real( 1-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st inc of 1st load case of logarithmic scale
timeinc = loadCases(1)%time*(2.0_pReal**real(inc-1-loadCases(1)%incs ,pReal))
endif
timeinc = loadCases(1)%time*(2.0_pReal**real(max(inc-1,1)-loadCases(1)%incs ,pReal)) ! assume 1st inc is equal to 2nd
else ! not-1st load case of logarithmic scale
timeinc = time0 * &
( (1.0_pReal + loadCases(currentLoadCase)%time/time0 )**(real( inc ,pReal)/&
@ -432,17 +425,11 @@ program DAMASK_grid
do field = 1, nActiveFields
select case(loadCases(currentLoadCase)%ID(field))
case(FIELD_MECH_ID)
solres(field) = mech_solution (&
incInfo,timeinc,timeIncOld, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rot)
solres(field) = mech_solution(incInfo)
case(FIELD_THERMAL_ID)
solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld)
solres(field) = grid_thermal_spectral_solution(timeinc)
case(FIELD_DAMAGE_ID)
solres(field) = grid_damage_spectral_solution(timeinc,timeIncOld)
solres(field) = grid_damage_spectral_solution(timeinc)
end select
if (.not. solres(field)%converged) exit ! no solution found

6
src/grid/grid_damage_spectral.f90
View File

@ -156,11 +156,10 @@ end subroutine grid_damage_spectral_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the spectral damage scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_damage_spectral_solution(timeinc,timeinc_old) result(solution)
function grid_damage_spectral_solution(timeinc) result(solution)
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old !< increment in time of last increment
timeinc !< increment in time for current solution
integer :: i, j, k, cell
type(tSolutionState) :: solution
PetscInt :: devNull
@ -174,7 +173,6 @@ function grid_damage_spectral_solution(timeinc,timeinc_old) result(solution)
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(damage_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(damage_snes,reason,ierr); CHKERRQ(ierr)

126
src/grid/grid_mech_FEM.f90
View File

@ -25,63 +25,56 @@ module grid_mech_FEM
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams), private :: params
type(tSolutionParams) :: params
type, private :: tNumerics
type :: tNumerics
integer :: &
itmin, & !< minimum number of iterations
itmax !< maximum number of iterations
real(pReal) :: &
err_div, &
divTol, &
BCTol, &
eps_div_atol, & !< absolute tolerance for equilibrium
eps_div_rtol, & !< relative tolerance for equilibrium
eps_stress_atol, & !< absolute tolerance for fullfillment of stress BC
eps_stress_rtol !< relative tolerance for fullfillment of stress BC
end type tNumerics
type(tNumerics), private :: num
logical, private:: &
debugRotation
type(tNumerics) :: num ! numerics parameters. Better name?
logical :: debugRotation
!--------------------------------------------------------------------------------------------------
! PETSc data
DM, private :: mech_grid
SNES, private :: mech_snes
Vec, private :: solution_current, solution_lastInc, solution_rate
DM :: mech_grid
SNES :: mech_snes
Vec :: solution_current, solution_lastInc, solution_rate
!--------------------------------------------------------------------------------------------------
! common pointwise data
real(pReal), private, dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc
real(pReal), private :: detJ
real(pReal), private, dimension(3) :: delta
real(pReal), private, dimension(3,8) :: BMat
real(pReal), private, dimension(8,8) :: HGMat
PetscInt, private :: xstart,ystart,zstart,xend,yend,zend
real(pReal), dimension(:,:,:,:,:), allocatable :: F, P_current, F_lastInc
real(pReal) :: detJ
real(pReal), dimension(3) :: delta
real(pReal), dimension(3,8) :: BMat
real(pReal), dimension(8,8) :: HGMat
PetscInt :: xstart,ystart,zstart,xend,yend,zend
!--------------------------------------------------------------------------------------------------
! stress, stiffness and compliance average etc.
real(pReal), private, dimension(3,3) :: &
real(pReal), dimension(3,3) :: &
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastIter = math_I3, &
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
character(len=:), allocatable, private :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
S = 0.0_pReal !< current compliance (filled up with zeros)
real(pReal), private :: &
real(pReal) :: &
err_BC !< deviation from stress BC
integer, private :: &
integer :: &
totalIter = 0 !< total iteration in current increment
public :: &
@ -99,7 +92,6 @@ contains
subroutine grid_mech_FEM_init
real(pReal) :: HGCoeff = 0.0e-2_pReal
PetscInt, dimension(0:worldsize-1) :: localK
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
real(pReal), dimension(4,8) :: &
@ -111,20 +103,21 @@ subroutine grid_mech_FEM_init
-1.0_pReal, 1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal,-1.0_pReal,-1.0_pReal,-1.0_pReal, &
1.0_pReal, 1.0_pReal, 1.0_pReal, 1.0_pReal], [4,8])
real(pReal), dimension(3,3,3,3) :: devNull
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
PetscInt, dimension(0:worldsize-1) :: localK
integer(HID_T) :: fileHandle, groupHandle
character(len=pStringLen) :: &
fileName
class(tNode), pointer :: &
num_grid, &
debug_grid
real(pReal), dimension(3,3,3,3) :: devNull
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
print'(/,a)', ' <<<+- grid_mech_FEM init -+>>>'; flush(IO_STDOUT)
!-----------------------------------------------------------------------------------------------
!-------------------------------------------------------------------------------------------------
! debugging options
debug_grid => config_debug%get('grid', defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation')
@ -132,12 +125,12 @@ subroutine grid_mech_FEM_init
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol', defaultVal=0.01_pReal)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
num%eps_div_atol = num_grid%get_asFloat('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -242,6 +235,7 @@ subroutine grid_mech_FEM_init
F_lastInc = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3) ! initialize to identity
F = spread(spread(spread(math_I3,3,grid(1)),4,grid(2)),5,grid3)
endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call utilities_updateCoords(F)
call utilities_constitutiveResponse(P_current,temp33_Real,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
@ -268,19 +262,12 @@ end subroutine grid_mech_FEM_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the FEM scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
function grid_mech_FEM_solution(incInfoIn) result(solution)
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -292,14 +279,7 @@ function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
!--------------------------------------------------------------------------------------------------
! solve BVP
@ -341,6 +321,14 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
PetscScalar, pointer, dimension(:,:,:,:) :: &
u_current,u_lastInc
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(mech_grid,solution_current,u_current,ierr); CHKERRQ(ierr)
call DMDAVecGetArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr); CHKERRQ(ierr)
@ -349,20 +337,20 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
else
C_volAvgLastInc = C_volAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim
!-----------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
F_aimDot = F_aimDot &
+ merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
F_aimDot = F_aimDot &
+ merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
F_aimDot = F_aimDot &
+ merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif
if (guess) then
@ -382,6 +370,12 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
call VecAXPY(solution_current,timeinc,solution_rate,ierr); CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr);CHKERRQ(ierr)
@ -497,8 +491,6 @@ subroutine formResidual(da_local,x_local, &
PetscScalar, pointer,dimension(:,:,:,:) :: x_scal, f_scal
PetscScalar, dimension(8,3) :: x_elem, f_elem
PetscInt :: i, ii, j, jj, k, kk, ctr, ele
real(pReal), dimension(3,3) :: &
deltaF_aim
PetscInt :: &
PETScIter, &
nfuncs
@ -547,10 +539,8 @@ subroutine formResidual(da_local,x_local, &
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim_lastIter = F_aim
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
err_BC = maxval(abs(merge(P_av - P_aim,.0_pReal,params%stress_mask)))
!--------------------------------------------------------------------------------------------------
! constructing residual

100
src/grid/grid_mech_spectral_basic.f90
View File

@ -24,11 +24,9 @@ module grid_mech_spectral_basic
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams) :: params
type, private :: tNumerics
type :: tNumerics
logical :: update_gamma !< update gamma operator with current stiffness
integer :: &
itmin, & !< minimum number of iterations
@ -42,7 +40,7 @@ module grid_mech_spectral_basic
type(tNumerics) :: num ! numerics parameters. Better name?
logical, private :: debugRotation
logical :: debugRotation
!--------------------------------------------------------------------------------------------------
! PETSc data
@ -62,10 +60,10 @@ module grid_mech_spectral_basic
F_aimDot = 0.0_pReal, & !< assumed rate of average deformation gradient
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), private, dimension(3,3,3,3) :: &
real(pReal), dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
C_volAvgLastInc = 0.0_pReal, & !< previous volume average stiffness
C_minMaxAvg = 0.0_pReal, & !< current (min+max)/2 stiffness
@ -96,18 +94,17 @@ subroutine grid_mech_spectral_basic_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid, &
debug_grid
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
F ! pointer to solution data
PetscInt, dimension(worldsize) :: localK
PetscInt, dimension(0:worldsize-1) :: localK
integer(HID_T) :: fileHandle, groupHandle
integer :: fileUnit
character(len=pStringLen) :: &
fileName
class (tNode), pointer :: &
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mech_spectral_basic init -+>>>'; flush(IO_STDOUT)
@ -126,13 +123,13 @@ subroutine grid_mech_spectral_basic_init
! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol',defaultVal=0.01_pReal)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -158,7 +155,7 @@ subroutine grid_mech_spectral_basic_init
call SNESCreate(PETSC_COMM_WORLD,snes,ierr); CHKERRQ(ierr)
call SNESSetOptionsPrefix(snes,'mech_',ierr);CHKERRQ(ierr)
localK = 0
localK(worldrank+1) = grid3
localK(worldrank) = grid3
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,PETSC_COMM_WORLD,ierr)
call DMDACreate3d(PETSC_COMM_WORLD, &
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
@ -202,8 +199,8 @@ subroutine grid_mech_spectral_basic_init
endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateCoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
call utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
@ -231,19 +228,12 @@ end subroutine grid_mech_spectral_basic_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the basic scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
function grid_mech_spectral_basic_solution(incInfoIn) result(solution)
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -255,17 +245,9 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
@ -303,7 +285,14 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
type(rotation), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F
PetscScalar, pointer, dimension(:,:,:,:) :: F
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -314,20 +303,20 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim
!-----------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
F_aimDot = F_aimDot &
+ merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
F_aimDot = F_aimDot &
+ merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
F_aimDot = F_aimDot &
+ merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif
Fdot = utilities_calculateRate(guess, &
@ -341,7 +330,13 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
F = reshape(Utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotate(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
@ -375,7 +370,7 @@ subroutine grid_mech_spectral_basic_restartWrite
call DMDAVecGetArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
print'(a)', ' writing solver data required for restart to file'; flush(IO_STDOUT)
print*, 'writing solver data required for restart to file'; flush(IO_STDOUT)
write(fileName,'(a,a,i0,a)') trim(getSolverJobName()),'_',worldrank,'.hdf5'
fileHandle = HDF5_openFile(fileName,'w')
@ -469,6 +464,7 @@ subroutine formResidual(in, F, &
call SNESGetIterationNumber(snes,PETScIter,ierr); CHKERRQ(ierr)
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
!--------------------------------------------------------------------------------------------------
! begin of new iteration
newIteration: if (totalIter <= PETScIter) then
@ -491,16 +487,16 @@ subroutine formResidual(in, F, &
!--------------------------------------------------------------------------------------------------
! stress BC handling
deltaF_aim = math_mul3333xx33(S, P_av - params%stress_BC)
deltaF_aim = math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
F_aim = F_aim - deltaF_aim
err_BC = maxval(abs(params%stress_mask * (P_av - params%stress_BC))) ! mask = 0.0 when no stress bc
err_BC = maxval(abs(merge(P_av - P_aim,.0_pReal,params%stress_mask)))
!--------------------------------------------------------------------------------------------------
! updated deformation gradient using fix point algorithm of basic scheme
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residuum ! store fPK field for subsequent FFT forward transform
call utilities_FFTtensorForward ! FFT forward of global "tensorField_real"
err_div = Utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
err_div = utilities_divergenceRMS() ! divRMS of tensorField_fourier for later use
call utilities_fourierGammaConvolution(params%rotation_BC%rotate(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier

107
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -15,7 +15,6 @@ module grid_mech_spectral_polarisation
use DAMASK_interface
use HDF5_utilities
use math
use rotations
use spectral_utilities
use FEsolving
use config
@ -25,8 +24,6 @@ module grid_mech_spectral_polarisation
implicit none
private
!--------------------------------------------------------------------------------------------------
! derived types
type(tSolutionParams) :: params
type :: tNumerics
@ -48,7 +45,7 @@ module grid_mech_spectral_polarisation
type(tNumerics) :: num ! numerics parameters. Better name?
logical, private :: debugRotation
logical :: debugRotation
!--------------------------------------------------------------------------------------------------
! PETSc data
@ -71,8 +68,8 @@ module grid_mech_spectral_polarisation
F_aim = math_I3, & !< current prescribed deformation gradient
F_aim_lastInc = math_I3, & !< previous average deformation gradient
F_av = 0.0_pReal, & !< average incompatible def grad field
P_av = 0.0_pReal !< average 1st Piola--Kirchhoff stress
P_av = 0.0_pReal, & !< average 1st Piola--Kirchhoff stress
P_aim = 0.0_pReal
character(len=:), allocatable :: incInfo !< time and increment information
real(pReal), dimension(3,3,3,3) :: &
C_volAvg = 0.0_pReal, & !< current volume average stiffness
@ -108,10 +105,6 @@ subroutine grid_mech_spectral_polarisation_init
real(pReal), dimension(3,3,grid(1),grid(2),grid3) :: P
real(pReal), dimension(3,3) :: &
temp33_Real = 0.0_pReal
class (tNode), pointer :: &
num_grid, &
debug_grid
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
FandF_tau, & ! overall pointer to solution data
@ -122,13 +115,16 @@ subroutine grid_mech_spectral_polarisation_init
integer :: fileUnit
character(len=pStringLen) :: &
fileName
class (tNode), pointer :: &
num_grid, &
debug_grid
print'(/,a)', ' <<<+- grid_mech_spectral_polarisation init -+>>>'; flush(IO_STDOUT)
print*, 'Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
print*, 'https://doi.org/10.1016/j.ijplas.2014.02.006'
!------------------------------------------------------------------------------------------------
!-------------------------------------------------------------------------------------------------
! debugging options
debug_grid => config_debug%get('grid',defaultVal=emptyList)
debugRotation = debug_grid%contains('rotation')
@ -136,17 +132,18 @@ subroutine grid_mech_spectral_polarisation_init
!-------------------------------------------------------------------------------------------------
! read numerical parameters and do sanity checks
num_grid => config_numerics%get('grid',defaultVal=emptyDict)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat ('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat ('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_curl_atol = num_grid%get_asFloat ('eps_curl_atol', defaultVal=1.0e-10_pReal)
num%eps_curl_rtol = num_grid%get_asFloat ('eps_curl_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat ('eps_stress_atol', defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat ('eps_stress_rtol', defaultVal=0.01_pReal)
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
num%alpha = num_grid%get_asFloat ('alpha', defaultVal=1.0_pReal)
num%beta = num_grid%get_asFloat ('beta', defaultVal=1.0_pReal)
num%update_gamma = num_grid%get_asBool ('update_gamma', defaultVal=.false.)
num%eps_div_atol = num_grid%get_asFloat('eps_div_atol', defaultVal=1.0e-4_pReal)
num%eps_div_rtol = num_grid%get_asFloat('eps_div_rtol', defaultVal=5.0e-4_pReal)
num%eps_curl_atol = num_grid%get_asFloat('eps_curl_atol', defaultVal=1.0e-10_pReal)
num%eps_curl_rtol = num_grid%get_asFloat('eps_curl_rtol', defaultVal=5.0e-4_pReal)
num%eps_stress_atol = num_grid%get_asFloat('eps_stress_atol',defaultVal=1.0e3_pReal)
num%eps_stress_rtol = num_grid%get_asFloat('eps_stress_rtol',defaultVal=1.0e-3_pReal)
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
num%alpha = num_grid%get_asFloat('alpha', defaultVal=1.0_pReal)
num%beta = num_grid%get_asFloat('beta', defaultVal=1.0_pReal)
if (num%eps_div_atol <= 0.0_pReal) call IO_error(301,ext_msg='eps_div_atol')
if (num%eps_div_rtol < 0.0_pReal) call IO_error(301,ext_msg='eps_div_rtol')
@ -228,8 +225,8 @@ subroutine grid_mech_spectral_polarisation_init
endif restartRead
materialpoint_F0 = reshape(F_lastInc, [3,3,1,product(grid(1:2))*grid3]) ! set starting condition for materialpoint_stressAndItsTangent
call Utilities_updateCoords(reshape(F,shape(F_lastInc)))
call Utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
call utilities_updateCoords(reshape(F,shape(F_lastInc)))
call utilities_constitutiveResponse(P,temp33_Real,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
reshape(F,shape(F_lastInc)), & ! target F
0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
@ -259,19 +256,12 @@ end subroutine grid_mech_spectral_polarisation_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the Polarisation scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation_BC) result(solution)
function grid_mech_spectral_polarisation_solution(incInfoIn) result(solution)
!--------------------------------------------------------------------------------------------------
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -283,21 +273,13 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
!--------------------------------------------------------------------------------------------------
! update stiffness (and gamma operator)
S = utilities_maskedCompliance(rotation_BC,stress_BC%maskLogical,C_volAvg)
if (num%update_gamma) then
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
if(num%update_gamma) then
call utilities_updateGamma(C_minMaxAvg)
C_scale = C_minMaxAvg
S_scale = math_invSym3333(C_minMaxAvg)
endif
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%maskFloat
params%stress_BC = stress_BC%values
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
!--------------------------------------------------------------------------------------------------
! solve BVP
call SNESsolve(snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
@ -335,10 +317,17 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
type(rotation), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
PetscScalar, pointer, dimension(:,:,:,:) :: FandF_tau, F, F_tau
integer :: i, j, k
real(pReal), dimension(3,3) :: F_lambda33
!--------------------------------------------------------------------------------------------------
! set module wide available data
params%stress_mask = stress_BC%mask
params%rotation_BC = rotation_BC
params%timeinc = timeinc
params%timeincOld = timeinc_old
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr)
F => FandF_tau(0: 8,:,:,:)
F_tau => FandF_tau(9:17,:,:,:)
@ -350,20 +339,20 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
C_volAvgLastInc = C_volAvg
C_minMaxAvgLastInc = C_minMaxAvg
F_aimDot = merge(stress_BC%maskFloat*(F_aim-F_aim_lastInc)/timeinc_old, 0.0_pReal, guess)
F_aimDot = merge(merge((F_aim-F_aim_lastInc)/timeinc_old,0.0_pReal,stress_BC%mask), 0.0_pReal, guess)
F_aim_lastInc = F_aim
!-----------------------------------------------------------------------------------------------
! calculate rate for aim
if (deformation_BC%myType=='l') then ! calculate F_aimDot from given L and current F
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * matmul(deformation_BC%values, F_aim_lastInc)
F_aimDot = F_aimDot &
+ merge(matmul(deformation_BC%values, F_aim_lastInc),.0_pReal,deformation_BC%mask)
elseif(deformation_BC%myType=='fdot') then ! F_aimDot is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * deformation_BC%values
F_aimDot = F_aimDot &
+ merge(deformation_BC%values,.0_pReal,deformation_BC%mask)
elseif (deformation_BC%myType=='f') then ! aim at end of load case is prescribed
F_aimDot = &
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
F_aimDot = F_aimDot &
+ merge((deformation_BC%values - F_aim_lastInc)/loadCaseTime,.0_pReal,deformation_BC%mask)
endif
Fdot = utilities_calculateRate(guess, &
@ -381,6 +370,12 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
!--------------------------------------------------------------------------------------------------
! update average and local deformation gradients
F_aim = F_aim_lastInc + F_aimDot * timeinc
if (stress_BC%myType=='p') then
P_aim = P_aim + merge((stress_BC%values - P_aim)/loadCaseTime*timeinc,.0_pReal,stress_BC%mask)
elseif (stress_BC%myType=='pdot') then !UNTESTED
P_aim = P_aim + merge(stress_BC%values*timeinc,.0_pReal,stress_BC%mask)
endif
F = reshape(utilities_forwardField(timeinc,F_lastInc,Fdot, & ! estimate of F at end of time+timeinc that matches rotated F_aim on average
rotation_BC%rotate(F_aim,active=.true.)),&
[9,grid(1),grid(2),grid3])
@ -595,15 +590,15 @@ subroutine formResidual(in, FandF_tau, &
!--------------------------------------------------------------------------------------------------
! stress BC handling
F_aim = F_aim - math_mul3333xx33(S, ((P_av - params%stress_BC))) ! S = 0.0 for no bc
err_BC = maxval(abs((1.0_pReal-params%stress_mask) * math_mul3333xx33(C_scale,F_aim &
-params%rotation_BC%rotate(F_av)) + &
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc
F_aim = F_aim - math_mul3333xx33(S, P_av - P_aim) ! S = 0.0 for no bc
err_BC = maxval(abs(merge(P_av-P_aim, &
math_mul3333xx33(C_scale,F_aim-params%rotation_BC%rotate(F_av)),&
params%stress_mask)))
! calculate divergence
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = residual_F !< stress field in disguise
call utilities_FFTtensorForward
err_div = Utilities_divergenceRMS() !< root mean squared error in divergence of stress
err_div = utilities_divergenceRMS() !< root mean squared error in divergence of stress
!--------------------------------------------------------------------------------------------------
! constructing residual
@ -622,7 +617,7 @@ subroutine formResidual(in, FandF_tau, &
tensorField_real = 0.0_pReal
tensorField_real(1:3,1:3,1:grid(1),1:grid(2),1:grid3) = F
call utilities_FFTtensorForward
err_curl = Utilities_curlRMS()
err_curl = utilities_curlRMS()
end subroutine formResidual

6
src/grid/grid_thermal_spectral.f90
View File

@ -148,11 +148,10 @@ end subroutine grid_thermal_spectral_init
!--------------------------------------------------------------------------------------------------
!> @brief solution for the spectral thermal scheme with internal iterations
!--------------------------------------------------------------------------------------------------
function grid_thermal_spectral_solution(timeinc,timeinc_old) result(solution)
function grid_thermal_spectral_solution(timeinc) result(solution)
real(pReal), intent(in) :: &
timeinc, & !< increment in time for current solution
timeinc_old !< increment in time of last increment
timeinc !< increment in time for current solution
integer :: i, j, k, cell
type(tSolutionState) :: solution
PetscInt :: devNull
@ -166,7 +165,6 @@ function grid_thermal_spectral_solution(timeinc,timeinc_old) result(solution)
!--------------------------------------------------------------------------------------------------
! set module wide availabe data
params%timeinc = timeinc
params%timeincOld = timeinc_old
call SNESSolve(thermal_snes,PETSC_NULL_VEC,solution_vec,ierr); CHKERRQ(ierr)
call SNESGetConvergedReason(thermal_snes,reason,ierr); CHKERRQ(ierr)

31
src/grid/spectral_utilities.f90
View File

@ -47,15 +47,15 @@ module spectral_utilities
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:,:), pointer :: vectorField_fourier !< vector field fourier representation for fftw
real(C_DOUBLE), public, dimension(:,:,:), pointer :: scalarField_real !< scalar field real representation for fftw
complex(C_DOUBLE_COMPLEX),public, dimension(:,:,:), pointer :: scalarField_fourier !< scalar field fourier representation for fftw
complex(pReal), private, dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
complex(pReal), private, dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives
complex(pReal), private, dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives
real(pReal), private, dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
complex(pReal), dimension(:,:,:,:,:,:,:), allocatable :: gamma_hat !< gamma operator (field) for spectral method
complex(pReal), dimension(:,:,:,:), allocatable :: xi1st !< wave vector field for first derivatives
complex(pReal), dimension(:,:,:,:), allocatable :: xi2nd !< wave vector field for second derivatives
real(pReal), dimension(3,3,3,3) :: C_ref !< mechanic reference stiffness
!--------------------------------------------------------------------------------------------------
! plans for FFTW
type(C_PTR), private :: &
type(C_PTR) :: &
planTensorForth, & !< FFTW MPI plan P(x) to P(k)
planTensorBack, & !< FFTW MPI plan F(k) to F(x)
planVectorForth, & !< FFTW MPI plan v(x) to v(k)
@ -65,7 +65,7 @@ module spectral_utilities
!--------------------------------------------------------------------------------------------------
! variables controlling debugging
logical, private :: &
logical :: &
debugGeneral, & !< general debugging of spectral solver
debugRotation, & !< also printing out results in lab frame
debugPETSc !< use some in debug defined options for more verbose PETSc solution
@ -82,10 +82,9 @@ module spectral_utilities
end type tSolutionState
type, public :: tBoundaryCondition !< set of parameters defining a boundary condition
real(pReal), dimension(3,3) :: values = 0.0_pReal, &
maskFloat = 0.0_pReal
logical, dimension(3,3) :: maskLogical = .false.
character(len=pStringLen) :: myType = 'None'
real(pReal), dimension(3,3) :: values = 0.0_pReal
logical, dimension(3,3) :: mask = .false.
character(len=pStringLen) :: myType = 'None'
end type tBoundaryCondition
type, public :: tLoadCase
@ -101,21 +100,21 @@ module spectral_utilities
integer(kind(FIELD_UNDEFINED_ID)), allocatable :: ID(:)
end type tLoadCase
type, public :: tSolutionParams !< @todo use here the type definition for a full loadcase
real(pReal), dimension(3,3) :: stress_mask, stress_BC
type, public :: tSolutionParams
real(pReal), dimension(3,3) :: stress_BC
logical, dimension(3,3) :: stress_mask
type(rotation) :: rotation_BC
real(pReal) :: timeinc
real(pReal) :: timeincOld
real(pReal) :: timeinc, timeincOld
end type tSolutionParams
type, private :: tNumerics
type :: tNumerics
integer :: &
divergence_correction !< scale divergence/curl calculation: [0: no correction, 1: size scaled to 1, 2: size scaled to Npoints]
logical :: &
memory_efficient !< calculate gamma operator on the fly
end type tNumerics
type(tNumerics), private :: num ! numerics parameters. Better name?
type(tNumerics) :: num ! numerics parameters. Better name?
enum, bind(c); enumerator :: &
DERIVATIVE_CONTINUOUS_ID, &

50
src/material.f90
View File

@ -2,7 +2,7 @@
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
!> @brief Parses material config file, either solverJobName.materialConfig or material.config
!> @brief Defines phase and homogenization
!--------------------------------------------------------------------------------------------------
module material
use prec
@ -97,7 +97,7 @@ module material
material_orientation0 !< initial orientation of each grain,IP,element
integer, dimension(:), allocatable, private :: &
microstructure_Nconstituents !< number of constituents in each microstructure
material_Nconstituents !< number of constituents in each material
@ -180,8 +180,8 @@ subroutine material_init(restart)
material_name_homogenization(myHomog) = trim(adjustl(sectionName))//material_homogenization%getKey(myHomog)
enddo
call material_parseMicrostructure
print*, 'Microstructure parsed'
call material_parseMaterial
print*, 'Material parsed'
call material_parseHomogenization
print*, 'Homogenization parsed'
@ -317,16 +317,16 @@ end subroutine material_parseHomogenization
!--------------------------------------------------------------------------------------------------
!> @brief parses the microstructure part in the material configuration file
!> @brief parses the material part in the material configuration file
!--------------------------------------------------------------------------------------------------
subroutine material_parseMicrostructure
subroutine material_parseMaterial
class(tNode), pointer :: microstructures, & !> list of microstructures
microstructure, & !> microstructure definition
class(tNode), pointer :: materials, & !> list of materials
material, & !> material definition
constituents, & !> list of constituents
constituent, & !> constituent definition
phases, &
homogenization
homogenizations
integer, dimension(:), allocatable :: &
counterPhase, &
@ -341,17 +341,17 @@ subroutine material_parseMicrostructure
c, &
maxNconstituents
microstructures => config_material%get('microstructure')
if(any(discretization_microstructureAt > microstructures%length)) &
call IO_error(155,ext_msg='More microstructures requested than found in material.yaml')
materials => config_material%get('material')
if(any(discretization_materialAt > materials%length)) &
call IO_error(155,ext_msg='More materials requested than found in material.yaml')
allocate(microstructure_Nconstituents(microstructures%length),source=0)
do m = 1, microstructures%length
microstructure => microstructures%get(m)
constituents => microstructure%get('constituents')
microstructure_Nconstituents(m) = constituents%length
allocate(material_Nconstituents(materials%length),source=0)
do m = 1, materials%length
material => materials%get(m)
constituents => material%get('constituents')
material_Nconstituents(m) = constituents%length
enddo
maxNconstituents = maxval(microstructure_Nconstituents)
maxNconstituents = maxval(material_Nconstituents)
allocate(material_homogenizationAt(discretization_nElem),source=0)
allocate(material_homogenizationMemberAt(discretization_nIP,discretization_nElem),source=0)
@ -362,14 +362,14 @@ subroutine material_parseMicrostructure
phases => config_material%get('phase')
allocate(counterPhase(phases%length),source=0)
homogenization => config_material%get('homogenization')
allocate(counterHomogenization(homogenization%length),source=0)
homogenizations => config_material%get('homogenization')
allocate(counterHomogenization(homogenizations%length),source=0)
do e = 1, discretization_nElem
microstructure => microstructures%get(discretization_microstructureAt(e))
constituents => microstructure%get('constituents')
material => materials%get(discretization_materialAt(e))
constituents => material%get('constituents')
material_homogenizationAt(e) = homogenization%getIndex(microstructure%get_asString('homogenization'))
material_homogenizationAt(e) = homogenizations%getIndex(material%get_asString('homogenization'))
do i = 1, discretization_nIP
counterHomogenization(material_homogenizationAt(e)) = counterHomogenization(material_homogenizationAt(e)) + 1
material_homogenizationMemberAt(i,e) = counterHomogenization(material_homogenizationAt(e))
@ -385,7 +385,7 @@ subroutine material_parseMicrostructure
counterPhase(material_phaseAt(c,e)) = counterPhase(material_phaseAt(c,e)) + 1
material_phaseMemberAt(c,i,e) = counterPhase(material_phaseAt(c,e))
call material_orientation0(c,i,e)%fromQuaternion(constituent%get_asFloats('orientation',requiredSize=4))
call material_orientation0(c,i,e)%fromQuaternion(constituent%get_asFloats('O',requiredSize=4))
enddo
enddo
@ -393,7 +393,7 @@ subroutine material_parseMicrostructure
enddo
end subroutine material_parseMicrostructure
end subroutine material_parseMaterial
end module material

8
src/mesh/discretization_mesh.f90
View File

@ -78,7 +78,7 @@ subroutine discretization_mesh_init(restart)
IS :: faceSetIS
PetscErrorCode :: ierr
integer, dimension(:), allocatable :: &
microstructureAt
materialAt
class(tNode), pointer :: &
num_mesh
integer :: integrationOrder !< order of quadrature rule required
@ -164,9 +164,9 @@ subroutine discretization_mesh_init(restart)
call mesh_FEM_build_ipCoordinates(dimPlex,FEM_quadrature_points(dimPlex,integrationOrder)%p)
call mesh_FEM_build_ipVolumes(dimPlex)
allocate(microstructureAt(mesh_NcpElems))
allocate(materialAt(mesh_NcpElems))
do j = 1, mesh_NcpElems
call DMGetLabelValue(geomMesh,'material',j-1,microstructureAt(j),ierr)
call DMGetLabelValue(geomMesh,'material',j-1,materialAt(j),ierr)
CHKERRQ(ierr)
end do
@ -178,7 +178,7 @@ subroutine discretization_mesh_init(restart)
allocate(mesh_node0(3,mesh_Nnodes),source=0.0_pReal)
call discretization_init(microstructureAt,&
call discretization_init(materialAt,&
reshape(mesh_ipCoordinates,[3,mesh_maxNips*mesh_NcpElems]), &
mesh_node0)

2
src/rotations.f90
View File

@ -1452,7 +1452,7 @@ subroutine selfTest
contains
function quaternion_equal(qu1,qu2) result(ok)
pure recursive function quaternion_equal(qu1,qu2) result(ok)
real(pReal), intent(in), dimension(4) :: qu1,qu2
logical :: ok