Merge branch 'python-polishing' into lattice-into-orientation
This commit is contained in:
Martin Diehl
commit
bc8a03b392
2
PRIVATE
2
PRIVATE
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@ -1 +1 @@
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Subproject commit ab64793bb04c506d815ebc850672ed0f2d013e67
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Subproject commit 95f7faea920dd6956884e4a55f72e5d5b1ffcdc8
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|
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@ -30,7 +30,6 @@ PATH=${DAMASK_ROOT}/bin:$PATH
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SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
|
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[ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
|
||||
|
||||
[ "x$OMP_NUM_THREADS" == "x" ] && OMP_NUM_THREADS=1
|
||||
|
||||
# currently, there is no information that unlimited stack size causes problems
|
||||
# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
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||||
|
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@ -55,9 +54,8 @@ if [ ! -z "$PS1" ]; then
|
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[[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
|
||||
|| echo " ~~> "$(canonicalPath "$PETSC_DIR")
|
||||
fi
|
||||
echo -n "MSC.Marc/Mentat "
|
||||
[ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
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||||
echo
|
||||
[ "x$PETSC_ARCH" != "x" ] && echo "PETSc architecture $PETSC_ARCH"
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||||
[ "x$OMP_NUM_THREADS" == "x" ] && export OMP_NUM_THREADS=4
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echo "Multithreading OMP_NUM_THREADS=$OMP_NUM_THREADS"
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echo -n "heap size "
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[[ "$(ulimit -d)" == "unlimited" ]] \
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|
|
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|
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@ -20,7 +20,6 @@ PATH=${DAMASK_ROOT}/bin:$PATH
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SOLVER=$(which DAMASK_grid || true 2>/dev/null)
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[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
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||||
|
||||
[[ "x$OMP_NUM_THREADS" == "x" ]] && OMP_NUM_THREADS=1
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||||
|
||||
# currently, there is no information that unlimited stack size causes problems
|
||||
# still, http://software.intel.com/en-us/forums/topic/501500 suggest to fix it
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||||
|
|
@ -45,11 +44,8 @@ if [ ! -z "$PS1" ]; then
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[[ $(canonicalPath "$PETSC_DIR") == $PETSC_DIR ]] \
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||||
|| echo " ~~> "$(canonicalPath "$PETSC_DIR")
|
||||
fi
|
||||
[[ "x$PETSC_ARCH" == "x" ]] \
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||||
|| echo "PETSc architecture $PETSC_ARCH"
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||||
echo -n "MSC.Marc/Mentat "
|
||||
[ -d $MSC_ROOT ] && echo $MSC_ROOT || blink $MSC_ROOT
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||||
echo
|
||||
[[ "x$PETSC_ARCH" != "x" ]] && echo "PETSc architecture $PETSC_ARCH"
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||||
[[ "x$OMP_NUM_THREADS" == "x" ]] && export OMP_NUM_THREADS=4
|
||||
echo "Multithreading OMP_NUM_THREADS=$OMP_NUM_THREADS"
|
||||
echo -n "heap size "
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[[ "$(ulimit -d)" == "unlimited" ]] \
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||||
|
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@ -0,0 +1,7 @@
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references:
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- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
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- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
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c_p: 0.91e3
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K_11: 236.0
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K_22: 236.0
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K_33: 236.0
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|
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@ -0,0 +1,7 @@
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|||
references:
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- www.engineeringtoolbox.com/thermal-conductivity-metals-d_858.html
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- www.engineeringtoolbox.com/specific-heat-metals-d_152.html
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c_p: 0.49e3
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K_11: 54.0
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K_22: 54.0
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K_33: 54.0
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@ -7,6 +7,11 @@ from pathlib import Path
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|
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import damask
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def copy_and_replace(in_file,dst,msc_root,editor):
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with open(in_file) as f_in, open(dst/Path(in_file).name,'w') as f_out:
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||||
f_out.write(f_in.read().replace('%INSTALLDIR%',msc_root).replace('%EDITOR%',editor))
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|
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|
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parser = argparse.ArgumentParser(
|
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description='Apply DAMASK modification to MSC.Marc/Mentat',
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prog = Path(__file__).name,
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|
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@ -17,34 +22,25 @@ parser.add_argument('--editor', dest='editor', metavar='string', default='vi',
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parser.add_argument('--msc-root', dest='msc_root', metavar='string',
|
||||
default=damask.solver._marc._msc_root,
|
||||
help='MSC.Marc/Mentat root directory')
|
||||
parser.add_argument('--msc-version', dest='msc_version', metavar='string',
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||||
parser.add_argument('--msc-version', dest='msc_version', type=float, metavar='float',
|
||||
default=damask.solver._marc._msc_version,
|
||||
help='MSC.Marc/Mentat version')
|
||||
parser.add_argument('--damask-root', dest='damask_root', type=float, metavar = 'float',
|
||||
parser.add_argument('--damask-root', dest='damask_root', metavar = 'string',
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||||
default=damask.solver._marc._damask_root,
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||||
help='DAMASK root directory')
|
||||
|
||||
|
||||
args = parser.parse_args()
|
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msc_root = Path(args.msc_root)
|
||||
damask_root = Path(args.damask_root)
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||||
msc_version = args.msc_version
|
||||
|
||||
def copy_and_replace(in_file,dst):
|
||||
with open(in_file) as f:
|
||||
content = f.read()
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||||
content = content.replace('%INSTALLDIR%',str(msc_root))
|
||||
content = content.replace('%EDITOR%', args.editor)
|
||||
with open(dst/Path(in_file).name,'w') as f:
|
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f.write(content)
|
||||
|
||||
|
||||
print('adapting Marc tools...\n')
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||||
|
||||
src = damask_root/f'installation/mods_MarcMentat/{msc_version}/Marc_tools'
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dst = msc_root/f'marc{msc_version}/tools'
|
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for in_file in glob.glob(str(src/'*damask*')) + [str(src/'include_linux64')]:
|
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copy_and_replace(in_file,dst)
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copy_and_replace(in_file,dst,args.msc_root,args.editor)
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||||
|
||||
|
||||
print('adapting Mentat scripts and menus...\n')
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@ -52,12 +48,12 @@ print('adapting Mentat scripts and menus...\n')
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src = damask_root/f'installation/mods_MarcMentat/{msc_version}/Mentat_bin'
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dst = msc_root/f'mentat{msc_version}/bin'
|
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for in_file in glob.glob(str(src/'*[!.original]')):
|
||||
copy_and_replace(in_file,dst)
|
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copy_and_replace(in_file,dst,args.msc_root,args.editor)
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|
||||
src = damask_root/f'installation/mods_MarcMentat/{msc_version}/Mentat_menus'
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||||
dst = msc_root/f'mentat{msc_version}/menus'
|
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for in_file in glob.glob(str(src/'job_run.ms')):
|
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copy_and_replace(in_file,dst)
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||||
copy_and_replace(in_file,dst,args.msc_root,args.editor)
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||||
|
||||
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||||
print('compiling Mentat menu binaries...')
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||||
|
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|
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@ -110,13 +110,13 @@ class Colormap(mpl.colors.ListedColormap):
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low_,high_ = map(Colormap._rgb2msh,low_high)
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||||
|
||||
elif model.lower() == 'hsv':
|
||||
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360):
|
||||
if np.any(low_high<0) or np.any(low_high>[360,1,1]):
|
||||
raise ValueError(f'HSV color {low} | {high} are out of range.')
|
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|
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low_,high_ = map(Colormap._hsv2msh,low_high)
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|
||||
elif model.lower() == 'hsl':
|
||||
if np.any(low_high<0) or np.any(low_high[:,1:3]>1) or np.any(low_high[:,0]>360):
|
||||
if np.any(low_high<0) or np.any(low_high>[360,1,1]):
|
||||
raise ValueError(f'HSL color {low} | {high} are out of range.')
|
||||
|
||||
low_,high_ = map(Colormap._hsl2msh,low_high)
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||||
|
|
|
|||
|
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@ -392,7 +392,7 @@ class Grid:
|
|||
seeds_p = seeds
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||||
coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
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||||
|
||||
pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',1)))
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||||
pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',4)))
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result = pool.map_async(partial(Grid._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
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||||
pool.close()
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pool.join()
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@ -436,8 +436,12 @@ class Grid:
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|||
|
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"""
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coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3)
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KDTree = spatial.cKDTree(seeds,boxsize=size) if periodic else spatial.cKDTree(seeds)
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devNull,material_ = KDTree.query(coords)
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tree = spatial.cKDTree(seeds,boxsize=size) if periodic else \
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spatial.cKDTree(seeds)
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try:
|
||||
material_ = tree.query(coords, workers = int(os.environ.get('OMP_NUM_THREADS',4)))[1]
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||||
except TypeError:
|
||||
material_ = tree.query(coords, n_jobs = int(os.environ.get('OMP_NUM_THREADS',4)))[1] # scipy <1.6
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|
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return Grid(material = (material_ if material is None else material[material_]).reshape(cells),
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size = size,
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|
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@ -134,30 +134,15 @@ class Orientation(Rotation):
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"""
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Rotation.__init__(self) if rotation is None else Rotation.__init__(self,rotation=rotation)
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if ( lattice not in _lattice_symmetries
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and lattice not in _crystal_families):
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raise KeyError(f'Lattice "{lattice}" is unknown')
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self.family = None
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self.lattice = None
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self.a = None
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self.b = None
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self.c = None
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self.alpha = None
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self.beta = None
|
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self.gamma = None
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self.kinematics = None
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if lattice in _lattice_symmetries:
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self.family = _lattice_symmetries[lattice]
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self.lattice = lattice
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|
||||
self.a = 1 if a is None else a
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self.b = b
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self.c = c
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self.alpha = (np.radians(alpha) if degrees else alpha) if alpha is not None else None
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self.beta = (np.radians(beta) if degrees else beta) if beta is not None else None
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self.gamma = (np.radians(gamma) if degrees else gamma) if gamma is not None else None
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|
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self.a = float(self.a) if self.a is not None else \
|
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(self.b / self.ratio['b'] if self.b is not None and self.ratio['b'] is not None else
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self.c / self.ratio['c'] if self.c is not None and self.ratio['c'] is not None else None)
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||||
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@ -169,9 +154,13 @@ class Orientation(Rotation):
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(self.a * self.ratio['c'] if self.a is not None and self.ratio['c'] is not None else
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self.b / self.ratio['b'] * self.ratio['c']
|
||||
if self.c is not None and self.ratio['b'] is not None and self.ratio['c'] is not None else None)
|
||||
self.alpha = self.alpha if self.alpha is not None else self.immutable['alpha'] if 'alpha' in self.immutable else None
|
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self.beta = self.beta if self.beta is not None else self.immutable['beta'] if 'beta' in self.immutable else None
|
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self.gamma = self.gamma if self.gamma is not None else self.immutable['gamma'] if 'gamma' in self.immutable else None
|
||||
|
||||
self.alpha = np.radians(alpha) if degrees and alpha is not None else alpha
|
||||
self.beta = np.radians(beta) if degrees and beta is not None else beta
|
||||
self.gamma = np.radians(gamma) if degrees and gamma is not None else gamma
|
||||
if self.alpha is None and 'alpha' in self.immutable: self.alpha = self.immutable['alpha']
|
||||
if self.beta is None and 'beta' in self.immutable: self.beta = self.immutable['beta']
|
||||
if self.gamma is None and 'gamma' in self.immutable: self.gamma = self.immutable['gamma']
|
||||
|
||||
if \
|
||||
(self.a is None) \
|
||||
|
|
@ -198,6 +187,12 @@ class Orientation(Rotation):
|
|||
'plane': self.Bravais_to_Miller(hkil=master[m][:,4:8])}
|
||||
elif lattice in _crystal_families:
|
||||
self.family = lattice
|
||||
self.lattice = None
|
||||
|
||||
self.a = self.b = self.c = None
|
||||
self.alpha = self.beta = self.gamma = None
|
||||
else:
|
||||
raise KeyError(f'Lattice "{lattice}" is unknown')
|
||||
|
||||
|
||||
def __repr__(self):
|
||||
|
|
|
|||
|
|
@ -1179,7 +1179,7 @@ class Result:
|
|||
|
||||
"""
|
||||
chunk_size = 1024**2//8
|
||||
pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',1)))
|
||||
pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',4)))
|
||||
lock = mp.Manager().Lock()
|
||||
|
||||
groups = []
|
||||
|
|
|
|||
|
|
@ -150,9 +150,8 @@ class VTK:
|
|||
----------
|
||||
fname : str or pathlib.Path
|
||||
Filename for reading. Valid extensions are .vtr, .vtu, .vtp, and .vtk.
|
||||
dataset_type : str, optional
|
||||
dataset_type : {'vtkRectilinearGrid', 'vtkUnstructuredGrid', 'vtkPolyData'}, optional
|
||||
Name of the vtk.vtkDataSet subclass when opening a .vtk file.
|
||||
Valid types are vtkRectilinearGrid, vtkUnstructuredGrid, and vtkPolyData.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
|
|||
|
|
@ -124,9 +124,6 @@ def strain(F,t,m):
|
|||
"""
|
||||
Calculate strain tensor (Seth–Hill family).
|
||||
|
||||
For details refer to https://en.wikipedia.org/wiki/Finite_strain_theory and
|
||||
https://de.wikipedia.org/wiki/Verzerrungstensor
|
||||
|
||||
Parameters
|
||||
----------
|
||||
F : numpy.ndarray of shape (...,3,3)
|
||||
|
|
@ -142,6 +139,11 @@ def strain(F,t,m):
|
|||
epsilon : numpy.ndarray of shape (...,3,3)
|
||||
Strain of F.
|
||||
|
||||
References
|
||||
----------
|
||||
https://en.wikipedia.org/wiki/Finite_strain_theory
|
||||
https://de.wikipedia.org/wiki/Verzerrungstensor
|
||||
|
||||
"""
|
||||
if t == 'V':
|
||||
w,n = _np.linalg.eigh(deformation_Cauchy_Green_left(F))
|
||||
|
|
@ -150,7 +152,6 @@ def strain(F,t,m):
|
|||
|
||||
if m > 0.0:
|
||||
eps = 1.0/(2.0*abs(m)) * (+ _np.einsum('...j,...kj,...lj',w**m,n,n) - _np.eye(3))
|
||||
|
||||
elif m < 0.0:
|
||||
eps = 1.0/(2.0*abs(m)) * (- _np.einsum('...j,...kj,...lj',w**m,n,n) + _np.eye(3))
|
||||
else:
|
||||
|
|
|
|||
|
|
@ -3,8 +3,8 @@
|
|||
from scipy import spatial as _spatial
|
||||
import numpy as _np
|
||||
|
||||
from . import util
|
||||
from . import grid_filters
|
||||
from . import util as _util
|
||||
from . import grid_filters as _grid_filters
|
||||
|
||||
|
||||
def from_random(size,N_seeds,cells=None,rng_seed=None):
|
||||
|
|
@ -34,7 +34,7 @@ def from_random(size,N_seeds,cells=None,rng_seed=None):
|
|||
if cells is None:
|
||||
coords = rng.random((N_seeds,3)) * size
|
||||
else:
|
||||
grid_coords = grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
|
||||
grid_coords = _grid_filters.coordinates0_point(cells,size).reshape(-1,3,order='F')
|
||||
coords = grid_coords[rng.choice(_np.prod(cells),N_seeds, replace=False)] \
|
||||
+ _np.broadcast_to(size/cells,(N_seeds,3))*(rng.random((N_seeds,3))*.5-.25) # wobble without leaving cells
|
||||
|
||||
|
|
@ -73,12 +73,12 @@ def from_Poisson_disc(size,N_seeds,N_candidates,distance,periodic=True,rng_seed=
|
|||
|
||||
s = 1
|
||||
i = 0
|
||||
progress = util._ProgressBar(N_seeds+1,'',50)
|
||||
progress = _util._ProgressBar(N_seeds+1,'',50)
|
||||
while s < N_seeds:
|
||||
candidates = rng.random((N_candidates,3))*_np.broadcast_to(size,(N_candidates,3))
|
||||
tree = _spatial.cKDTree(coords[:s],boxsize=size) if periodic else \
|
||||
_spatial.cKDTree(coords[:s])
|
||||
distances, dev_null = tree.query(candidates)
|
||||
distances = tree.query(candidates)[0]
|
||||
best = distances.argmax()
|
||||
if distances[best] > distance: # require minimum separation
|
||||
coords[s] = candidates[best] # maximum separation to existing point cloud
|
||||
|
|
@ -120,7 +120,7 @@ def from_grid(grid,selection=None,invert=False,average=False,periodic=True):
|
|||
material = grid.material.reshape((-1,1),order='F')
|
||||
mask = _np.full(grid.cells.prod(),True,dtype=bool) if selection is None else \
|
||||
_np.isin(material,selection,invert=invert).flatten()
|
||||
coords = grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
|
||||
coords = _grid_filters.coordinates0_point(grid.cells,grid.size).reshape(-1,3,order='F')
|
||||
|
||||
if not average:
|
||||
return (coords[mask],material[mask])
|
||||
|
|
|
|||
|
|
@ -1,3 +1,5 @@
|
|||
"""Miscellaneous helper functionality."""
|
||||
|
||||
import sys
|
||||
import datetime
|
||||
import os
|
||||
|
|
@ -177,6 +179,16 @@ def execute(cmd,wd='./',env=None):
|
|||
|
||||
|
||||
def natural_sort(key):
|
||||
"""
|
||||
Natural sort.
|
||||
|
||||
For use in python's 'sorted'.
|
||||
|
||||
References
|
||||
----------
|
||||
https://en.wikipedia.org/wiki/Natural_sort_order
|
||||
|
||||
"""
|
||||
convert = lambda text: int(text) if text.isdigit() else text
|
||||
return [ convert(c) for c in re.split('([0-9]+)', key) ]
|
||||
|
||||
|
|
@ -191,9 +203,9 @@ def show_progress(iterable,N_iter=None,prefix='',bar_length=50):
|
|||
----------
|
||||
iterable : iterable/function with yield statement
|
||||
Iterable (or function with yield statement) to be decorated.
|
||||
N_iter : int
|
||||
N_iter : int, optional
|
||||
Total # of iterations. Needed if number of iterations can not be obtained as len(iterable).
|
||||
prefix : str, optional.
|
||||
prefix : str, optional
|
||||
Prefix string.
|
||||
bar_length : int, optional
|
||||
Character length of bar. Defaults to 50.
|
||||
|
|
@ -509,6 +521,7 @@ def dict_prune(d):
|
|||
v = dict_prune(v)
|
||||
if not isinstance(v,dict) or v != {}:
|
||||
new[k] = v
|
||||
|
||||
return new
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1775,7 +1775,7 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
|||
|
||||
integer, dimension(worldsize) :: writeSize !< contribution of all processes
|
||||
integer(HID_T) :: dcpl
|
||||
integer :: ierr, hdferr
|
||||
integer :: ierr, hdferr, HDF5_major, HDF5_minor, HDF5_release
|
||||
integer(HSIZE_T), parameter :: chunkSize = 1024_HSIZE_T**2/8_HSIZE_T
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1808,14 +1808,18 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
|||
call h5pcreate_f(H5P_DATASET_CREATE_F, dcpl, hdferr)
|
||||
if(hdferr < 0) error stop 'HDF5 error'
|
||||
if(product(totalShape) >= chunkSize*2_HSIZE_T) then
|
||||
call H5get_libversion_f(HDF5_major,HDF5_minor,HDF5_release,hdferr)
|
||||
if (hdferr < 0) error stop 'HDF5 error'
|
||||
if (HDF5_major == 1 .and. HDF5_minor >= 12) then ! https://forum.hdfgroup.org/t/6186
|
||||
call h5pset_chunk_f(dcpl, size(totalShape), getChunks(totalShape,chunkSize), hdferr)
|
||||
if(hdferr < 0) error stop 'HDF5 error'
|
||||
if (hdferr < 0) error stop 'HDF5 error'
|
||||
call h5pset_shuffle_f(dcpl, hdferr)
|
||||
if(hdferr < 0) error stop 'HDF5 error'
|
||||
if (hdferr < 0) error stop 'HDF5 error'
|
||||
call h5pset_deflate_f(dcpl, 6, hdferr)
|
||||
if(hdferr < 0) error stop 'HDF5 error'
|
||||
if (hdferr < 0) error stop 'HDF5 error'
|
||||
call h5pset_Fletcher32_f(dcpl,hdferr)
|
||||
if(hdferr < 0) error stop 'HDF5 error'
|
||||
if (hdferr < 0) error stop 'HDF5 error'
|
||||
endif
|
||||
endif
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -21,6 +21,7 @@
|
|||
#include "lattice.f90"
|
||||
#include "phase.f90"
|
||||
#include "phase_mechanical.f90"
|
||||
#include "phase_mechanical_elastic.f90"
|
||||
#include "phase_mechanical_plastic.f90"
|
||||
#include "phase_mechanical_plastic_none.f90"
|
||||
#include "phase_mechanical_plastic_isotropic.f90"
|
||||
|
|
|
|||
|
|
@ -90,7 +90,8 @@ subroutine grid_thermal_spectral_init(T_0)
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type ngmres',ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
|
||||
&-thermal_snes_ksp_ew -thermal_ksp_type fgmres',ierr)
|
||||
CHKERRQ(ierr)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asString('petsc_options',defaultVal=''),ierr)
|
||||
CHKERRQ(ierr)
|
||||
|
|
|
|||
|
|
@ -58,10 +58,6 @@ module phase
|
|||
grain
|
||||
end type tDebugOptions
|
||||
|
||||
integer, dimension(:), allocatable, public :: & !< ToDo: should be protected (bug in Intel compiler)
|
||||
phase_elasticityInstance, &
|
||||
phase_NstiffnessDegradations
|
||||
|
||||
logical, dimension(:), allocatable, public :: & ! ToDo: should be protected (bug in Intel Compiler)
|
||||
phase_localPlasticity !< flags phases with local constitutive law
|
||||
|
||||
|
|
@ -298,7 +294,6 @@ module phase
|
|||
end interface
|
||||
|
||||
|
||||
|
||||
type(tDebugOptions) :: debugConstitutive
|
||||
#if __INTEL_COMPILER >= 1900
|
||||
public :: &
|
||||
|
|
|
|||
|
|
@ -5,10 +5,6 @@ submodule(phase) mechanical
|
|||
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
ELASTICITY_UNDEFINED_ID, &
|
||||
ELASTICITY_HOOKE_ID, &
|
||||
STIFFNESS_DEGRADATION_UNDEFINED_ID, &
|
||||
STIFFNESS_DEGRADATION_DAMAGE_ID, &
|
||||
PLASTICITY_UNDEFINED_ID, &
|
||||
PLASTICITY_NONE_ID, &
|
||||
PLASTICITY_ISOTROPIC_ID, &
|
||||
|
|
@ -23,11 +19,6 @@ submodule(phase) mechanical
|
|||
KINEMATICS_THERMAL_EXPANSION_ID
|
||||
end enum
|
||||
|
||||
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_elasticity !< elasticity of each phase
|
||||
integer(kind(STIFFNESS_DEGRADATION_UNDEFINED_ID)), dimension(:,:), allocatable :: &
|
||||
phase_stiffnessDegradation !< active stiffness degradation mechanisms of each phase
|
||||
|
||||
type(tTensorContainer), dimension(:), allocatable :: &
|
||||
! current value
|
||||
phase_mechanical_Fe, &
|
||||
|
|
@ -57,9 +48,27 @@ submodule(phase) mechanical
|
|||
class(tNode), pointer :: phases
|
||||
end subroutine eigendeformation_init
|
||||
|
||||
module subroutine elastic_init(phases)
|
||||
class(tNode), pointer :: phases
|
||||
end subroutine elastic_init
|
||||
|
||||
module subroutine plastic_init
|
||||
end subroutine plastic_init
|
||||
|
||||
module subroutine phase_hooke_SandItsTangents(S,dS_dFe,dS_dFi,Fe,Fi,ph,en)
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,ph,en)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Li !< inleastic velocity gradient
|
||||
|
|
@ -73,7 +82,6 @@ submodule(phase) mechanical
|
|||
end subroutine plastic_isotropic_LiAndItsTangent
|
||||
|
||||
module function plastic_dotState(subdt,co,ip,el,ph,en) result(broken)
|
||||
|
||||
integer, intent(in) :: &
|
||||
co, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
|
|
@ -198,17 +206,11 @@ module subroutine mechanical_init(materials,phases)
|
|||
constituents, &
|
||||
constituent, &
|
||||
phase, &
|
||||
mech, &
|
||||
elastic, &
|
||||
stiffDegradation
|
||||
mech
|
||||
|
||||
print'(/,a)', ' <<<+- phase:mechanical init -+>>>'
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! initialize elasticity (hooke) !ToDO: Maybe move to elastic submodule along with function homogenizedC?
|
||||
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
|
||||
allocate(phase_elasticityInstance(phases%length), source = 0)
|
||||
allocate(phase_NstiffnessDegradations(phases%length),source=0)
|
||||
allocate(output_constituent(phases%length))
|
||||
|
||||
allocate(phase_mechanical_Fe(phases%length))
|
||||
|
|
@ -253,32 +255,8 @@ module subroutine mechanical_init(materials,phases)
|
|||
#else
|
||||
output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
elastic => mech%get('elastic')
|
||||
if (IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
|
||||
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
|
||||
else
|
||||
call IO_error(200,ext_msg=elastic%get_asString('type'))
|
||||
endif
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList) ! check for stiffness degradation mechanisms
|
||||
phase_NstiffnessDegradations(ph) = stiffDegradation%length
|
||||
enddo
|
||||
|
||||
allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
|
||||
source=STIFFNESS_DEGRADATION_undefined_ID)
|
||||
|
||||
if(maxVal(phase_NstiffnessDegradations)/=0) then
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)
|
||||
do stiffDegradationCtr = 1, stiffDegradation%length
|
||||
if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
|
||||
phase_stiffnessDegradation(stiffDegradationCtr,ph) = STIFFNESS_DEGRADATION_damage_ID
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
|
||||
do el = 1, size(material_phaseMemberAt,3); do ip = 1, size(material_phaseMemberAt,2)
|
||||
do co = 1, homogenization_Nconstituents(material_homogenizationAt(el))
|
||||
material => materials%get(discretization_materialAt(el))
|
||||
|
|
@ -306,6 +284,9 @@ module subroutine mechanical_init(materials,phases)
|
|||
enddo; enddo
|
||||
|
||||
|
||||
! initialize elasticity
|
||||
call elastic_init(phases)
|
||||
|
||||
! initialize plasticity
|
||||
allocate(plasticState(phases%length))
|
||||
allocate(phase_plasticity(phases%length),source = PLASTICITY_undefined_ID)
|
||||
|
|
@ -313,9 +294,6 @@ module subroutine mechanical_init(materials,phases)
|
|||
|
||||
call plastic_init()
|
||||
|
||||
do ph = 1, phases%length
|
||||
phase_elasticityInstance(ph) = count(phase_elasticity(1:ph) == phase_elasticity(ph))
|
||||
enddo
|
||||
|
||||
num_crystallite => config_numerics%get('crystallite',defaultVal=emptyDict)
|
||||
|
||||
|
|
@ -348,51 +326,6 @@ module subroutine mechanical_init(materials,phases)
|
|||
end subroutine mechanical_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
|
||||
!> the elastic and intermediate deformation gradients using Hooke's law
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
|
||||
Fe, Fi, ph, en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
|
||||
real(pReal), dimension(3,3) :: E
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
integer :: &
|
||||
d, & !< counter in degradation loop
|
||||
i, j
|
||||
|
||||
C = math_66toSym3333(phase_homogenizedC(ph,en))
|
||||
|
||||
DegradationLoop: do d = 1, phase_NstiffnessDegradations(ph)
|
||||
degradationType: select case(phase_stiffnessDegradation(d,ph))
|
||||
case (STIFFNESS_DEGRADATION_damage_ID) degradationType
|
||||
C = C * damage_phi(ph,en)**2
|
||||
end select degradationType
|
||||
enddo DegradationLoop
|
||||
|
||||
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
|
||||
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
|
||||
|
||||
do i =1, 3;do j=1,3
|
||||
dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
|
||||
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
|
||||
enddo; enddo
|
||||
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
|
||||
module subroutine mechanical_results(group,ph)
|
||||
|
||||
character(len=*), intent(in) :: group
|
||||
|
|
@ -1082,26 +1015,6 @@ module subroutine mechanical_forward()
|
|||
end subroutine mechanical_forward
|
||||
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the homogenize elasticity matrix
|
||||
!> ToDo: homogenizedC66 would be more consistent
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_homogenizedC(ph,en) result(C)
|
||||
|
||||
real(pReal), dimension(6,6) :: C
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticType
|
||||
C = plastic_dislotwin_homogenizedC(ph,en)
|
||||
case default plasticType
|
||||
C = lattice_C66(1:6,1:6,ph)
|
||||
end select plasticType
|
||||
|
||||
end function phase_homogenizedC
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calculate stress (P)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -0,0 +1,135 @@
|
|||
submodule(phase:mechanical) elastic
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
ELASTICITY_UNDEFINED_ID, &
|
||||
ELASTICITY_HOOKE_ID, &
|
||||
STIFFNESS_DEGRADATION_UNDEFINED_ID, &
|
||||
STIFFNESS_DEGRADATION_DAMAGE_ID
|
||||
end enum
|
||||
|
||||
integer, dimension(:), allocatable :: &
|
||||
phase_NstiffnessDegradations
|
||||
|
||||
integer(kind(ELASTICITY_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_elasticity !< elasticity of each phase
|
||||
integer(kind(STIFFNESS_DEGRADATION_UNDEFINED_ID)), dimension(:,:), allocatable :: &
|
||||
phase_stiffnessDegradation !< active stiffness degradation mechanisms of each phase
|
||||
|
||||
contains
|
||||
|
||||
|
||||
module subroutine elastic_init(phases)
|
||||
|
||||
class(tNode), pointer :: &
|
||||
phases
|
||||
|
||||
integer :: &
|
||||
ph, &
|
||||
stiffDegradationCtr
|
||||
class(tNode), pointer :: &
|
||||
phase, &
|
||||
mech, &
|
||||
elastic, &
|
||||
stiffDegradation
|
||||
|
||||
print'(/,a)', ' <<<+- phase:mechanical:elastic init -+>>>'
|
||||
|
||||
allocate(phase_elasticity(phases%length), source = ELASTICITY_undefined_ID)
|
||||
allocate(phase_NstiffnessDegradations(phases%length),source=0)
|
||||
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
elastic => mech%get('elastic')
|
||||
if(IO_lc(elastic%get_asString('type')) == 'hooke') then ! accept small letter h for the moment
|
||||
phase_elasticity(ph) = ELASTICITY_HOOKE_ID
|
||||
else
|
||||
call IO_error(200,ext_msg=elastic%get_asString('type'))
|
||||
endif
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList) ! check for stiffness degradation mechanisms
|
||||
phase_NstiffnessDegradations(ph) = stiffDegradation%length
|
||||
enddo
|
||||
|
||||
allocate(phase_stiffnessDegradation(maxval(phase_NstiffnessDegradations),phases%length), &
|
||||
source=STIFFNESS_DEGRADATION_undefined_ID)
|
||||
|
||||
if(maxVal(phase_NstiffnessDegradations)/=0) then
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
stiffDegradation => mech%get('stiffness_degradation',defaultVal=emptyList)
|
||||
do stiffDegradationCtr = 1, stiffDegradation%length
|
||||
if(stiffDegradation%get_asString(stiffDegradationCtr) == 'damage') &
|
||||
phase_stiffnessDegradation(stiffDegradationCtr,ph) = STIFFNESS_DEGRADATION_damage_ID
|
||||
enddo
|
||||
enddo
|
||||
endif
|
||||
|
||||
end subroutine elastic_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the 2nd Piola-Kirchhoff stress tensor and its tangent with respect to
|
||||
!> the elastic and intermediate deformation gradients using Hooke's law
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine phase_hooke_SandItsTangents(S, dS_dFe, dS_dFi, &
|
||||
Fe, Fi, ph, en)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
en
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe, & !< elastic deformation gradient
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
S !< 2nd Piola-Kirchhoff stress tensor in lattice configuration
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dS_dFe, & !< derivative of 2nd P-K stress with respect to elastic deformation gradient
|
||||
dS_dFi !< derivative of 2nd P-K stress with respect to intermediate deformation gradient
|
||||
|
||||
real(pReal), dimension(3,3) :: E
|
||||
real(pReal), dimension(3,3,3,3) :: C
|
||||
integer :: &
|
||||
d, & !< counter in degradation loop
|
||||
i, j
|
||||
|
||||
C = math_66toSym3333(phase_homogenizedC(ph,en))
|
||||
|
||||
DegradationLoop: do d = 1, phase_NstiffnessDegradations(ph)
|
||||
degradationType: select case(phase_stiffnessDegradation(d,ph))
|
||||
case (STIFFNESS_DEGRADATION_damage_ID) degradationType
|
||||
C = C * damage_phi(ph,en)**2
|
||||
end select degradationType
|
||||
enddo DegradationLoop
|
||||
|
||||
E = 0.5_pReal*(matmul(transpose(Fe),Fe)-math_I3) !< Green-Lagrange strain in unloaded configuration
|
||||
S = math_mul3333xx33(C,matmul(matmul(transpose(Fi),E),Fi)) !< 2PK stress in lattice configuration in work conjugate with GL strain pulled back to lattice configuration
|
||||
|
||||
do i =1, 3;do j=1,3
|
||||
dS_dFe(i,j,1:3,1:3) = matmul(Fe,matmul(matmul(Fi,C(i,j,1:3,1:3)),transpose(Fi))) !< dS_ij/dFe_kl = C_ijmn * Fi_lm * Fi_on * Fe_ko
|
||||
dS_dFi(i,j,1:3,1:3) = 2.0_pReal*matmul(matmul(E,Fi),C(i,j,1:3,1:3)) !< dS_ij/dFi_kl = C_ijln * E_km * Fe_mn
|
||||
enddo; enddo
|
||||
|
||||
end subroutine phase_hooke_SandItsTangents
|
||||
|
||||
|
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!--------------------------------------------------------------------------------------------------
|
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!> @brief returns the homogenized elasticity matrix
|
||||
!> ToDo: homogenizedC66 would be more consistent
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function phase_homogenizedC(ph,en) result(C)
|
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|
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real(pReal), dimension(6,6) :: C
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticType
|
||||
C = plastic_dislotwin_homogenizedC(ph,en)
|
||||
case default plasticType
|
||||
C = lattice_C66(1:6,1:6,ph)
|
||||
end select plasticType
|
||||
|
||||
end function phase_homogenizedC
|
||||
|
||||
|
||||
end submodule elastic
|
||||
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Reference in New Issue