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Merge remote-tracking branch 'origin/development' into simple-int-formatting

This commit is contained in:
Martin Diehl 2019-12-08 20:24:05 +01:00
parent fbe2228ade a6e636a1c3
commit b0ce324213
16 changed files with 333 additions and 359 deletions
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2
VERSION
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@ -1 +1 @@
v2.0.3-1177-ga41871e2
v2.0.3-1228-g3e269f04

5
processing/post/DADF5_postResults.py
View File

@ -47,6 +47,8 @@ for filename in options.filenames:
coords = np.concatenate((z[:,:,:,None],y[:,:,:,None],x[:,:,:,None]),axis = 3)
N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
N_digits = 5 # hack to keep test intact
for i,inc in enumerate(results.iter_visible('increments')):
print('Output step {}/{}'.format(i+1,len(results.increments)))
@ -92,5 +94,6 @@ for filename in options.filenames:
dirname = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
if not os.path.isdir(dirname):
os.mkdir(dirname,0o755)
file_out = '{}_{}.txt'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc)
file_out = '{}_inc{}.txt'.format(os.path.splitext(os.path.split(filename)[-1])[0],
inc[3:].zfill(N_digits))
np.savetxt(os.path.join(dirname,file_out),data,header=header,comments='')

6
processing/post/DADF5_vtk_cells.py
View File

@ -66,7 +66,7 @@ for filename in options.filenames:
for i in f['/geometry/T_c']:
grid.InsertNextCell(vtk.VTK_HEXAHEDRON,8,i-1)
N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
for i,inc in enumerate(results.iter_visible('increments')):
print('Output step {}/{}'.format(i+1,len(results.increments)))
vtk_data = []
@ -132,7 +132,9 @@ for filename in options.filenames:
dirname = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
if not os.path.isdir(dirname):
os.mkdir(dirname,0o755)
file_out = '{}_{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc,writer.GetDefaultFileExtension())
file_out = '{}_inc{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],
inc[3:].zfill(N_digits),
writer.GetDefaultFileExtension())
writer.SetCompressorTypeToZLib()
writer.SetDataModeToBinary()

5
processing/post/DADF5_vtk_points.py
View File

@ -52,6 +52,7 @@ for filename in options.filenames:
Polydata.SetVerts(Vertices)
Polydata.Modified()
N_digits = int(np.floor(np.log10(int(results.increments[-1][3:]))))+1
for i,inc in enumerate(results.iter_visible('increments')):
print('Output step {}/{}'.format(i+1,len(results.increments)))
vtk_data = []
@ -111,7 +112,9 @@ for filename in options.filenames:
dirname = os.path.abspath(os.path.join(os.path.dirname(filename),options.dir))
if not os.path.isdir(dirname):
os.mkdir(dirname,0o755)
file_out = '{}_{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],inc,writer.GetDefaultFileExtension())
file_out = '{}_inc{}.{}'.format(os.path.splitext(os.path.split(filename)[-1])[0],
inc[3:].zfill(N_digits),
writer.GetDefaultFileExtension())
writer.SetCompressorTypeToZLib()
writer.SetDataModeToBinary()

361
python/damask/dadf5.py
View File

@ -30,7 +30,14 @@ class DADF5():
"""
with h5py.File(fname,'r') as f:
if f.attrs['DADF5-major'] != 0 or not 2 <= f.attrs['DADF5-minor'] <= 3:
try:
self.version_major = f.attrs['DADF5_version_major']
self.version_minor = f.attrs['DADF5_version_minor']
except KeyError:
self.version_major = f.attrs['DADF5-major']
self.version_minor = f.attrs['DADF5-minor']
if self.version_major != 0 or not 2 <= self.version_minor <= 4:
raise TypeError('Unsupported DADF5 version {} '.format(f.attrs['DADF5-version']))
self.structured = 'grid' in f['geometry'].attrs.keys()
@ -40,8 +47,9 @@ class DADF5():
self.size = f['geometry'].attrs['size']
r=re.compile('inc[0-9]+')
self.increments = [i for i in f.keys() if r.match(i)]
self.times = [round(f[i].attrs['time/s'],12) for i in self.increments]
increments_unsorted = {int(i[3:]):i for i in f.keys() if r.match(i)}
self.increments = [increments_unsorted[i] for i in sorted(increments_unsorted)]
self.times = [round(f[i].attrs['time/s'],12) for i in self.increments]
self.Nmaterialpoints, self.Nconstituents = np.shape(f['mapping/cellResults/constituent'])
self.materialpoints = [m.decode() for m in np.unique(f['mapping/cellResults/materialpoint']['Name'])]
@ -165,7 +173,10 @@ class DADF5():
end increment (included)
"""
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','set')
if self.version_minor >= 4:
self.__manage_visible([ 'inc{}'.format(i) for i in range(start,end+1)],'increments','set')
else:
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','set')
def add_by_increment(self,start,end):
@ -180,7 +191,10 @@ class DADF5():
end increment (included)
"""
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','add')
if self.version_minor >= 4:
self.__manage_visible([ 'inc{}'.format(i) for i in range(start,end+1)],'increments','add')
else:
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','add')
def del_by_increment(self,start,end):
@ -195,7 +209,10 @@ class DADF5():
end increment (included)
"""
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','del')
if self.version_minor >= 4:
self.__manage_visible([ 'inc{}'.format(i) for i in range(start,end+1)],'increments','del')
else:
self.__manage_visible(['inc{:05d}'.format(i) for i in range(start,end+1)],'increments','del')
def iter_visible(self,what):
@ -420,6 +437,76 @@ class DADF5():
else:
with h5py.File(self.fname,'r') as f:
return f['geometry/x_c'][()]
def add_absolute(self,x):
"""
Add absolute value.
Parameters
----------
x : str
Label of the dataset containing a scalar, vector, or tensor.
"""
def __add_absolute(x):
return {
'data': np.abs(x['data']),
'label': '|{}|'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Absolute value of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_abs v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_absolute,requested)
def add_calculation(self,formula,label,unit='n/a',description=None,vectorized=True):
"""
Add result of a general formula.
Parameters
----------
formula : str
Formula, refer to datasets by ‘#Label#‘.
label : str
Label of the dataset containing the result of the calculation.
unit : str, optional
Physical unit of the result.
description : str, optional
Human readable description of the result.
vectorized : bool, optional
Indicate whether the formula is written in vectorized form. Default is ‘True’.
"""
if vectorized is not True:
raise NotImplementedError
def __add_calculation(**kwargs):
formula = kwargs['formula']
for d in re.findall(r'#(.*?)#',formula):
formula = formula.replace('#{}#'.format(d),"kwargs['{}']['data']".format(d))
return {
'data': eval(formula),
'label': kwargs['label'],
'meta': {
'Unit': kwargs['unit'],
'Description': '{} (formula: {})'.format(kwargs['description'],kwargs['formula']),
'Creator': 'dadf5.py:add_calculation v{}'.format(version)
}
}
requested = [{'label':d,'arg':d} for d in set(re.findall(r'#(.*?)#',formula))] # datasets used in the formula
pass_through = {'formula':formula,'label':label,'unit':unit,'description':description}
self.__add_generic_pointwise(__add_calculation,requested,pass_through)
def add_Cauchy(self,P='P',F='F'):
@ -453,6 +540,90 @@ class DADF5():
self.__add_generic_pointwise(__add_Cauchy,requested)
def add_determinant(self,x):
"""
Add the determinant of a tensor.
Parameters
----------
x : str
Label of the dataset containing a tensor.
"""
def __add_determinant(x):
return {
'data': np.linalg.det(x['data']),
'label': 'det({})'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Determinant of tensor {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_determinant v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_determinant,requested)
def add_deviator(self,x):
"""
Add the deviatoric part of a tensor.
Parameters
----------
x : str
Label of the dataset containing a tensor.
"""
def __add_deviator(x):
if not np.all(np.array(x['data'].shape[1:]) == np.array([3,3])):
raise ValueError
return {
'data': mechanics.deviatoric_part(x['data']),
'label': 's_{}'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Deviator of tensor {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_deviator v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_deviator,requested)
def add_maximum_shear(self,x):
"""
Add maximum shear components of symmetric tensor.
Parameters
----------
x : str
Label of the dataset containing a symmetric tensor.
"""
def __add_maximum_shear(x):
return {
'data': mechanics.maximum_shear(x['data']),
'label': 'max_shear({})'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Maximum shear component of of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_maximum_shear v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_maximum_shear,requested)
def add_Mises(self,x):
"""
Add the equivalent Mises stress or strain of a symmetric tensor.
@ -523,58 +694,33 @@ class DADF5():
self.__add_generic_pointwise(__add_norm,requested,{'ord':ord})
def add_absolute(self,x):
def add_principal_components(self,x):
"""
Add absolute value.
Add principal components of symmetric tensor.
The principal components are sorted in descending order, each repeated according to its multiplicity.
Parameters
----------
x : str
Label of the dataset containing a scalar, vector, or tensor.
Label of the dataset containing a symmetric tensor.
"""
def __add_absolute(x):
def __add_principal_components(x):
return {
'data': np.abs(x['data']),
'label': '|{}|'.format(x['label']),
'data': mechanics.principal_components(x['data']),
'label': 'lambda_{}'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Absolute value of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_abs v{}'.format(version)
'Description': 'Pricipal components of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_principal_components v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_absolute,requested)
def add_determinant(self,x):
"""
Add the determinant of a tensor.
Parameters
----------
x : str
Label of the dataset containing a tensor.
"""
def __add_determinant(x):
return {
'data': np.linalg.det(x['data']),
'label': 'det({})'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Determinant of tensor {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_determinant v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_determinant,requested)
self.__add_generic_pointwise(__add_principal_components,requested)
def add_spherical(self,x):
@ -607,79 +753,6 @@ class DADF5():
self.__add_generic_pointwise(__add_spherical,requested)
def add_deviator(self,x):
"""
Add the deviatoric part of a tensor.
Parameters
----------
x : str
Label of the dataset containing a tensor.
"""
def __add_deviator(x):
if not np.all(np.array(x['data'].shape[1:]) == np.array([3,3])):
raise ValueError
return {
'data': mechanics.deviatoric_part(x['data']),
'label': 's_{}'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Deviator of tensor {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_deviator v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_deviator,requested)
def add_calculation(self,formula,label,unit='n/a',description=None,vectorized=True):
"""
Add result of a general formula.
Parameters
----------
formula : str
Formula, refer to datasets by ‘#Label#‘.
label : str
Label of the dataset containing the result of the calculation.
unit : str, optional
Physical unit of the result.
description : str, optional
Human readable description of the result.
vectorized : bool, optional
Indicate whether the formula is written in vectorized form. Default is ‘True’.
"""
if vectorized is not True:
raise NotImplementedError
def __add_calculation(**kwargs):
formula = kwargs['formula']
for d in re.findall(r'#(.*?)#',formula):
formula = formula.replace('#{}#'.format(d),"kwargs['{}']['data']".format(d))
return {
'data': eval(formula),
'label': kwargs['label'],
'meta': {
'Unit': kwargs['unit'],
'Description': '{} (formula: {})'.format(kwargs['description'],kwargs['formula']),
'Creator': 'dadf5.py:add_calculation v{}'.format(version)
}
}
requested = [{'label':d,'arg':d} for d in set(re.findall(r'#(.*?)#',formula))] # datasets used in the formula
pass_through = {'formula':formula,'label':label,'unit':unit,'description':description}
self.__add_generic_pointwise(__add_calculation,requested,pass_through)
def add_strain_tensor(self,F='F',t='U',m=0):
"""
Add strain tensor calculated from a deformation gradient.
@ -712,62 +785,6 @@ class DADF5():
requested = [{'label':F,'arg':'F'}]
self.__add_generic_pointwise(__add_strain_tensor,requested,{'t':t,'m':m})
def add_principal_components(self,x):
"""
Add principal components of symmetric tensor.
The principal components are sorted in descending order, each repeated according to its multiplicity.
Parameters
----------
x : str
Label of the dataset containing a symmetric tensor.
"""
def __add_principal_components(x):
return {
'data': mechanics.principal_components(x['data']),
'label': 'lambda_{}'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Pricipal components of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_principal_components v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_principal_components,requested)
def add_maximum_shear(self,x):
"""
Add maximum shear components of symmetric tensor.
Parameters
----------
x : str
Label of the dataset containing a symmetric tensor.
"""
def __add_maximum_shear(x):
return {
'data': mechanics.maximum_shear(x['data']),
'label': 'max_shear({})'.format(x['label']),
'meta': {
'Unit': x['meta']['Unit'],
'Description': 'Maximum shear component of of {} ({})'.format(x['label'],x['meta']['Description']),
'Creator': 'dadf5.py:add_maximum_shear v{}'.format(version)
}
}
requested = [{'label':x,'arg':'x'}]
self.__add_generic_pointwise(__add_maximum_shear,requested)
def __add_generic_pointwise(self,func,datasets_requested,extra_args={}):

BIN
python/tests/reference/DADF5/12grains6x7x8_tensionY.hdf5
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Binary file not shown.

51
python/tests/test_DADF5.py
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@ -23,13 +23,20 @@ def reference_dir(reference_dir_base):
class TestDADF5:
def test_add_deviator(self,default):
default.add_deviator('P')
loc = {'P' :default.get_dataset_location('P'),
's_P':default.get_dataset_location('s_P')}
in_memory = mechanics.deviatoric_part(default.read_dataset(loc['P'],0))
in_file = default.read_dataset(loc['s_P'],0)
def test_time_increments(self,default):
shape = default.read_dataset(default.get_dataset_location('F'),0).shape
default.set_by_time(0.0,20.0)
for i in default.iter_visible('increments'):
assert shape == default.read_dataset(default.get_dataset_location('F'),0).shape
def test_add_absolute(self,default):
default.add_absolute('Fe')
loc = {'Fe': default.get_dataset_location('Fe'),
'|Fe|': default.get_dataset_location('|Fe|')}
in_memory = np.abs(default.read_dataset(loc['Fe'],0))
in_file = default.read_dataset(loc['|Fe|'],0)
assert np.allclose(in_memory,in_file)
def test_add_Cauchy(self,default):
@ -42,22 +49,30 @@ class TestDADF5:
in_file = default.read_dataset(loc['sigma'],0)
assert np.allclose(in_memory,in_file)
def test_add_absolute(self,default):
default.add_absolute('Fe')
loc = {'Fe': default.get_dataset_location('Fe'),
'|Fe|': default.get_dataset_location('|Fe|')}
in_memory = np.abs(default.read_dataset(loc['Fe'],0))
in_file = default.read_dataset(loc['|Fe|'],0)
assert np.allclose(in_memory,in_file)
def test_add_determinant(self,default):
default.add_determinant('P')
loc = {'P': default.get_dataset_location('P'),
'det(P)': default.get_dataset_location('det(P)')}
in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape(-1,1)
loc = {'P': default.get_dataset_location('P'),
'det(P)':default.get_dataset_location('det(P)')}
in_memory = np.linalg.det(default.read_dataset(loc['P'],0)).reshape((-1,1))
in_file = default.read_dataset(loc['det(P)'],0)
assert np.allclose(in_memory,in_file)
def test_add_deviator(self,default):
default.add_deviator('P')
loc = {'P' :default.get_dataset_location('P'),
's_P':default.get_dataset_location('s_P')}
in_memory = mechanics.deviatoric_part(default.read_dataset(loc['P'],0))
in_file = default.read_dataset(loc['s_P'],0)
assert np.allclose(in_memory,in_file)
def test_add_norm(self,default):
default.add_norm('F',1)
loc = {'F': default.get_dataset_location('F'),
'|F|_1':default.get_dataset_location('|F|_1')}
in_memory = np.linalg.norm(default.read_dataset(loc['F'],0),ord=1,axis=(1,2),keepdims=True)
in_file = default.read_dataset(loc['|F|_1'],0)
assert np.allclose(in_memory,in_file)
def test_add_spherical(self,default):
default.add_spherical('P')
loc = {'P': default.get_dataset_location('P'),

24
src/grid/DAMASK_grid.f90
View File

@ -28,7 +28,6 @@ program DAMASK_spectral
use grid_damage_spectral
use grid_thermal_spectral
use results
use rotations
implicit none
@ -78,7 +77,6 @@ program DAMASK_spectral
character(len=6) :: loadcase_string
character(len=1024) :: &
incInfo
type(rotation) :: R
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
type(tLoadCase) :: newLoadCase
type(tSolutionState), allocatable, dimension(:) :: solres
@ -189,6 +187,7 @@ program DAMASK_spectral
newLoadCase%ID(field) = FIELD_DAMAGE_ID
endif damageActive
call newLoadCase%rot%fromEulers(real([0.0,0.0,0.0],pReal))
readIn: do i = 1, chunkPos(1)
select case (IO_lc(IO_stringValue(line,chunkPos,i)))
case('fdot','dotf','l','f') ! assign values for the deformation BC matrix
@ -244,14 +243,13 @@ program DAMASK_spectral
do j = 1, 3
temp_valueVector(j) = IO_floatValue(line,chunkPos,i+k+j)
enddo
call R%fromEulers(temp_valueVector(1:3),degrees=(l==1))
newLoadCase%rotation = R%asMatrix()
call newLoadCase%rot%fromEulers(temp_valueVector(1:3),degrees=(l==1))
case('rotation','rot') ! assign values for the rotation matrix
temp_valueVector = 0.0_pReal
do j = 1, 9
temp_valueVector(j) = IO_floatValue(line,chunkPos,i+j)
enddo
newLoadCase%rotation = math_9to33(temp_valueVector)
call newLoadCase%rot%fromMatrix(math_9to33(temp_valueVector))
end select
enddo readIn
@ -295,14 +293,12 @@ program DAMASK_spectral
endif
enddo; write(6,'(/)',advance='no')
enddo
if (any(abs(matmul(newLoadCase%rotation, &
transpose(newLoadCase%rotation))-math_I3) > &
reshape(spread(tol_math_check,1,9),[ 3,3]))&
.or. abs(math_det33(newLoadCase%rotation)) > &
1.0_pReal + tol_math_check) errorID = 846 ! given rotation matrix contains strain
if (any(dNeq(newLoadCase%rotation, math_I3))) &
if (any(abs(matmul(newLoadCase%rot%asMatrix(), &
transpose(newLoadCase%rot%asMatrix()))-math_I3) > &
reshape(spread(tol_math_check,1,9),[ 3,3]))) errorID = 846 ! given rotation matrix contains strain
if (any(dNeq(newLoadCase%rot%asMatrix(), math_I3))) &
write(6,'(2x,a,/,3(3(3x,f12.7,1x)/))',advance='no') 'rotation of loadframe:',&
transpose(newLoadCase%rotation)
transpose(newLoadCase%rot%asMatrix())
if (newLoadCase%time < 0.0_pReal) errorID = 834 ! negative time increment
write(6,'(2x,a,f12.6)') 'time: ', newLoadCase%time
if (newLoadCase%incs < 1) errorID = 835 ! non-positive incs count
@ -462,7 +458,7 @@ program DAMASK_spectral
cutBack,guess,timeinc,timeIncOld,remainingLoadCaseTime, &
deformation_BC = loadCases(currentLoadCase)%deformation, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation)
rotation_BC = loadCases(currentLoadCase)%rot)
case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
@ -481,7 +477,7 @@ program DAMASK_spectral
solres(field) = mech_solution (&
incInfo,timeinc,timeIncOld, &
stress_BC = loadCases(currentLoadCase)%stress, &
rotation_BC = loadCases(currentLoadCase)%rotation)
rotation_BC = loadCases(currentLoadCase)%rot)
case(FIELD_THERMAL_ID)
solres(field) = grid_thermal_spectral_solution(timeinc,timeIncOld)

12
src/grid/grid_mech_FEM.f90
View File

@ -206,8 +206,7 @@ subroutine grid_mech_FEM_init
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
F, & ! target F
0.0_pReal, & ! time increment
math_I3) ! no rotation of boundary condition
0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(mech_grid,solution_current,u_current,ierr)
CHKERRQ(ierr)
call DMDAVecRestoreArrayF90(mech_grid,solution_lastInc,u_lastInc,ierr)
@ -240,7 +239,8 @@ function grid_mech_FEM_solution(incInfoIn,timeinc,timeinc_old,stress_BC,rotation
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -295,7 +295,7 @@ subroutine grid_mech_FEM_forward(cutBack,guess,timeinc,timeinc_old,loadCaseTime,
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) :: &
type(rotation), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
PetscScalar, pointer, dimension(:,:,:,:) :: &
@ -480,7 +480,7 @@ subroutine formResidual(da_local,x_local, &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter+1, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -496,7 +496,7 @@ subroutine formResidual(da_local,x_local, &
x_elem(ctr,1:3) = x_scal(0:2,i+ii,j+jj,k+kk)
enddo; enddo; enddo
ii = i-xstart+1; jj = j-ystart+1; kk = k-zstart+1
F(1:3,1:3,ii,jj,kk) = math_rotate_backward33(F_aim,params%rotation_BC) + transpose(matmul(BMat,x_elem))
F(1:3,1:3,ii,jj,kk) = params%rotation_BC%rotTensor2(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
enddo; enddo; enddo
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,ierr);CHKERRQ(ierr)

20
src/grid/grid_mech_spectral_basic.f90
View File

@ -172,8 +172,7 @@ subroutine grid_mech_spectral_basic_init
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
math_I3) ! no rotation of boundary condition
0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
@ -210,7 +209,8 @@ function grid_mech_spectral_basic_solution(incInfoIn,timeinc,timeinc_old,stress_
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -267,7 +267,7 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) :: &
type(rotation), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: F
@ -297,9 +297,9 @@ subroutine grid_mech_spectral_basic_forward(cutBack,guess,timeinc,timeinc_old,lo
F_aimDot + deformation_BC%maskFloat * (deformation_BC%values - F_aim_lastInc)/loadCaseTime
endif
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
rotation_BC%rotTensor2(F_aimDot,active=.true.))
F_lastInc = reshape(F,[3,3,grid(1),grid(2),grid3])
materialpoint_F0 = reshape(F, [3,3,1,product(grid(1:2))*grid3])
@ -309,7 +309,7 @@ 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
math_rotate_backward33(F_aim,rotation_BC)),[9,grid(1),grid(2),grid3])
rotation_BC%rotTensor2(F_aim,active=.true.)),[9,grid(1),grid(2),grid3])
call DMDAVecRestoreArrayF90(da,solution_vec,F,ierr); CHKERRQ(ierr)
end subroutine grid_mech_spectral_basic_forward
@ -444,7 +444,7 @@ subroutine formResidual(in, F, &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -469,7 +469,7 @@ subroutine formResidual(in, F, &
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
call utilities_fourierGammaConvolution(math_rotate_backward33(deltaF_aim,params%rotation_BC)) ! convolution of Gamma and tensorField_fourier, with arg
call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(deltaF_aim,active=.true.)) ! convolution of Gamma and tensorField_fourier
call utilities_FFTtensorBackward ! FFT backward of global tensorField_fourier
!--------------------------------------------------------------------------------------------------

27
src/grid/grid_mech_spectral_polarisation.f90
View File

@ -14,6 +14,7 @@ module grid_mech_spectral_polarisation
use DAMASK_interface
use HDF5_utilities
use math
use rotations
use spectral_utilities
use IO
use FEsolving
@ -185,8 +186,7 @@ subroutine grid_mech_spectral_polarisation_init
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
math_I3) ! no rotation of boundary condition
0.0_pReal) ! time increment
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,ierr); CHKERRQ(ierr) ! deassociate pointer
restartRead2: if (interface_restartInc > 0) then
@ -220,12 +220,13 @@ function grid_mech_spectral_polarisation_solution(incInfoIn,timeinc,timeinc_old,
! input data for solution
character(len=*), intent(in) :: &
incInfoIn
real(pReal), intent(in) :: &
real(pReal), intent(in) :: &
timeinc, & !< time increment of current solution
timeinc_old !< time increment of last successful increment
type(tBoundaryCondition), intent(in) :: &
stress_BC
real(pReal), dimension(3,3), intent(in) :: rotation_BC
type(rotation), intent(in) :: &
rotation_BC
type(tSolutionState) :: &
solution
!--------------------------------------------------------------------------------------------------
@ -286,7 +287,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
type(tBoundaryCondition), intent(in) :: &
stress_BC, &
deformation_BC
real(pReal), dimension(3,3), intent(in) ::&
type(rotation), intent(in) :: &
rotation_BC
PetscErrorCode :: ierr
PetscScalar, dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
@ -322,10 +323,10 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
Fdot = utilities_calculateRate(guess, &
F_lastInc,reshape(F,[3,3,grid(1),grid(2),grid3]),timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
rotation_BC%rotTensor2(F_aimDot,active=.true.))
F_tauDot = utilities_calculateRate(guess, &
F_tau_lastInc,reshape(F_tau,[3,3,grid(1),grid(2),grid3]), timeinc_old, &
math_rotate_backward33(F_aimDot,rotation_BC))
rotation_BC%rotTensor2(F_aimDot,active=.true.))
F_lastInc = reshape(F, [3,3,grid(1),grid(2),grid3])
F_tau_lastInc = reshape(F_tau,[3,3,grid(1),grid(2),grid3])
@ -336,7 +337,7 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
! 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
math_rotate_backward33(F_aim,rotation_BC)),&
rotation_BC%rotTensor2(F_aim,active=.true.)),&
[9,grid(1),grid(2),grid3])
if (guess) then
F_tau = reshape(Utilities_forwardField(timeinc,F_tau_lastInc,F_taudot), &
@ -347,8 +348,8 @@ subroutine grid_mech_spectral_polarisation_forward(cutBack,guess,timeinc,timeinc
F_lambda33 = math_mul3333xx33(S_scale,matmul(F_lambda33, &
math_mul3333xx33(C_scale,&
matmul(transpose(F_lambda33),&
F_lambda33)-math_I3))*0.5_pReal)&
+ math_I3
F_lambda33)-math_I3))*0.5_pReal) &
+ math_I3
F_tau(1:9,i,j,k) = reshape(F_lambda33,[9])+F(1:9,i,j,k)
enddo; enddo; enddo
endif
@ -512,7 +513,7 @@ subroutine formResidual(in, FandF_tau, &
trim(incInfo), ' @ Iteration ', itmin, '≤',totalIter, '≤', itmax
if (iand(debug_level(debug_spectral),debug_spectralRotation) /= 0) &
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim (lab) =', transpose(math_rotate_backward33(F_aim,params%rotation_BC))
' deformation gradient aim (lab) =', transpose(params%rotation_BC%rotTensor2(F_aim,active=.true.))
write(6,'(/,a,/,3(3(f12.7,1x)/))',advance='no') &
' deformation gradient aim =', transpose(F_aim)
flush(6)
@ -531,7 +532,7 @@ subroutine formResidual(in, FandF_tau, &
!--------------------------------------------------------------------------------------------------
! doing convolution in Fourier space
call utilities_FFTtensorForward
call utilities_fourierGammaConvolution(math_rotate_backward33(polarBeta*F_aim,params%rotation_BC))
call utilities_fourierGammaConvolution(params%rotation_BC%rotTensor2(polarBeta*F_aim,active=.true.))
call utilities_FFTtensorBackward
!--------------------------------------------------------------------------------------------------
@ -549,7 +550,7 @@ 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 &
-math_rotate_forward33(F_av,params%rotation_BC)) + &
-params%rotation_BC%rotTensor2(F_av)) + &
params%stress_mask * (P_av-params%stress_BC))) ! mask = 0.0 for no bc
! calculate divergence
tensorField_real = 0.0_pReal

32
src/grid/spectral_utilities.f90
View File

@ -10,6 +10,7 @@ module spectral_utilities
use prec
use math
use rotations
use IO
use mesh_grid
use numerics
@ -90,7 +91,7 @@ module spectral_utilities
end type tBoundaryCondition
type, public :: tLoadCase
real(pReal), dimension (3,3) :: rotation = math_I3 !< rotation of BC
type(rotation) :: rot !< rotation of BC
type(tBoundaryCondition) :: stress, & !< stress BC
deformation !< deformation BC (Fdot or L)
real(pReal) :: time = 0.0_pReal !< length of increment
@ -103,7 +104,8 @@ module spectral_utilities
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, rotation_BC
real(pReal), dimension(3,3) :: stress_mask, stress_BC
type(rotation) :: rotation_BC
real(pReal) :: timeinc
real(pReal) :: timeincOld
end type tSolutionParams
@ -684,10 +686,11 @@ end function utilities_curlRMS
!--------------------------------------------------------------------------------------------------
function utilities_maskedCompliance(rot_BC,mask_stress,C)
real(pReal), dimension(3,3,3,3) :: utilities_maskedCompliance !< masked compliance
real(pReal), intent(in) , dimension(3,3,3,3) :: C !< current average stiffness
real(pReal), intent(in) , dimension(3,3) :: rot_BC !< rotation of load frame
logical, intent(in), dimension(3,3) :: mask_stress !< mask of stress BC
real(pReal), dimension(3,3,3,3) :: utilities_maskedCompliance !< masked compliance
real(pReal), intent(in), dimension(3,3,3,3) :: C !< current average stiffness
type(rotation), intent(in) :: rot_BC !< rotation of load frame
logical, intent(in), dimension(3,3) :: mask_stress !< mask of stress BC
integer :: j, k, m, n
logical, dimension(9) :: mask_stressVector
real(pReal), dimension(9,9) :: temp99_Real
@ -705,7 +708,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
allocate (c_reduced(size_reduced,size_reduced), source =0.0_pReal)
allocate (s_reduced(size_reduced,size_reduced), source =0.0_pReal)
allocate (sTimesC(size_reduced,size_reduced), source =0.0_pReal)
temp99_Real = math_3333to99(math_rotate_forward3333(C,rot_BC))
temp99_Real = math_3333to99(rot_BC%rotTensor4(C))
if(debugGeneral) then
write(6,'(/,a)') ' ... updating masked compliance ............................................'
@ -834,12 +837,12 @@ end subroutine utilities_fourierTensorDivergence
subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
F,timeinc,rotation_BC)
real(pReal),intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
real(pReal),intent(out), dimension(3,3) :: P_av !< average PK stress
real(pReal),intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< PK stress
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: F !< deformation gradient target
real(pReal), intent(in) :: timeinc !< loading time
real(pReal), intent(in), dimension(3,3) :: rotation_BC !< rotation of load frame
real(pReal), intent(out), dimension(3,3,3,3) :: C_volAvg, C_minmaxAvg !< average stiffness
real(pReal), intent(out), dimension(3,3) :: P_av !< average PK stress
real(pReal), intent(out), dimension(3,3,grid(1),grid(2),grid3) :: P !< PK stress
real(pReal), intent(in), dimension(3,3,grid(1),grid(2),grid3) :: F !< deformation gradient target
real(pReal), intent(in) :: timeinc !< loading time
type(rotation), intent(in), optional :: rotation_BC !< rotation of load frame
integer :: &
@ -861,7 +864,8 @@ subroutine utilities_constitutiveResponse(P,P_av,C_volAvg,C_minmaxAvg,&
if (debugRotation) &
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress (lab) / MPa =',&
transpose(P_av)*1.e-6_pReal
P_av = math_rotate_forward33(P_av,rotation_BC)
if(present(rotation_BC)) &
P_av = rotation_BC%rotTensor2(P_av)
write(6,'(/,a,/,3(3(2x,f12.4,1x)/))',advance='no') ' Piola--Kirchhoff stress / MPa =',&
transpose(P_av)*1.e-6_pReal
flush(6)

76
src/math.f90
View File

@ -838,33 +838,6 @@ pure function math_Voigt66to3333(m66)
end function math_Voigt66to3333
!--------------------------------------------------------------------------------------------------
!> @brief action of a quaternion on a vector (rotate vector v with Q)
!> @details deprecated
!--------------------------------------------------------------------------------------------------
pure function math_qRot(Q,v)
real(pReal), dimension(4), intent(in) :: Q
real(pReal), dimension(3), intent(in) :: v
real(pReal), dimension(3) :: math_qRot
real(pReal), dimension(4,4) :: T
integer :: i, j
do i = 1,4
do j = 1,i
T(i,j) = Q(i) * Q(j)
enddo
enddo
math_qRot = [-v(1)*(T(3,3)+T(4,4)) + v(2)*(T(3,2)-T(4,1)) + v(3)*(T(4,2)+T(3,1)), &
v(1)*(T(3,2)+T(4,1)) - v(2)*(T(2,2)+T(4,4)) + v(3)*(T(4,3)-T(2,1)), &
v(1)*(T(4,2)-T(3,1)) + v(2)*(T(4,3)+T(2,1)) - v(3)*(T(2,2)+T(3,3))]
math_qRot = 2.0_pReal * math_qRot + v
end function math_qRot
!--------------------------------------------------------------------------------------------------
!> @brief rotation matrix from Bunge-Euler (3-1-3) angles (in radians)
!> @details deprecated
@ -1328,55 +1301,6 @@ real(pReal) pure function math_areaTriangle(v1,v2,v3)
end function math_areaTriangle
!--------------------------------------------------------------------------------------------------
!> @brief rotate 33 tensor forward
!> @details deprecated
!--------------------------------------------------------------------------------------------------
pure function math_rotate_forward33(tensor,R)
real(pReal), dimension(3,3) :: math_rotate_forward33
real(pReal), dimension(3,3), intent(in) :: tensor, R
math_rotate_forward33 = matmul(R,matmul(tensor,transpose(R)))
end function math_rotate_forward33
!--------------------------------------------------------------------------------------------------
!> @brief rotate 33 tensor backward
!> @details deprecated
!--------------------------------------------------------------------------------------------------
pure function math_rotate_backward33(tensor,R)
real(pReal), dimension(3,3) :: math_rotate_backward33
real(pReal), dimension(3,3), intent(in) :: tensor, R
math_rotate_backward33 = matmul(transpose(R),matmul(tensor,R))
end function math_rotate_backward33
!--------------------------------------------------------------------------------------------------
!> @brief rotate 3333 tensor C'_ijkl=g_im*g_jn*g_ko*g_lp*C_mnop
!> @details deprecated
!--------------------------------------------------------------------------------------------------
pure function math_rotate_forward3333(tensor,R)
real(pReal), dimension(3,3,3,3) :: math_rotate_forward3333
real(pReal), dimension(3,3), intent(in) :: R
real(pReal), dimension(3,3,3,3), intent(in) :: tensor
integer :: i,j,k,l,m,n,o,p
math_rotate_forward3333 = 0.0_pReal
do i = 1,3;do j = 1,3;do k = 1,3;do l = 1,3
do m = 1,3;do n = 1,3;do o = 1,3;do p = 1,3
math_rotate_forward3333(i,j,k,l) = math_rotate_forward3333(i,j,k,l) &
+ R(i,m) * R(j,n) * R(k,o) * R(l,p) * tensor(m,n,o,p)
enddo; enddo; enddo; enddo; enddo; enddo; enddo; enddo
end function math_rotate_forward3333
!--------------------------------------------------------------------------------------------------
!> @brief limits a scalar value to a certain range (either one or two sided)
! Will return NaN if left > right

49
src/plastic_nonlocal.f90
View File

@ -24,10 +24,10 @@ module plastic_nonlocal
implicit none
private
real(pReal), parameter, private :: &
real(pReal), parameter :: &
KB = 1.38e-23_pReal !< Physical parameter, Boltzmann constant in J/Kelvin
character(len=64), dimension(:,:), allocatable, target, public :: &
character(len=64), dimension(:,:), allocatable :: &
plastic_nonlocal_output !< name of each post result output
! storage order of dislocation types
@ -50,18 +50,18 @@ module plastic_nonlocal
mob_scr_neg = 4 !< mobile screw positive
! BEGIN DEPRECATES
integer, dimension(:,:,:), allocatable, private :: &
integer, dimension(:,:,:), allocatable :: &
iRhoU, & !< state indices for unblocked density
iRhoB, & !< state indices for blocked density
iRhoD, & !< state indices for dipole density
iV, & !< state indices for dislcation velocities
iD !< state indices for stable dipole height
integer, dimension(:), allocatable, private, protected :: &
integer, dimension(:), allocatable :: &
totalNslip !< total number of active slip systems for each instance
!END DEPRECATED
real(pReal), dimension(:,:,:,:,:,:), allocatable, private :: &
compatibility !< slip system compatibility between me and my neighbors
real(pReal), dimension(:,:,:,:,:,:), allocatable :: &
compatibility !< slip system compatibility between me and my neighbors
enum, bind(c)
enumerator :: &
@ -89,7 +89,7 @@ module plastic_nonlocal
gamma_ID
end enum
type, private :: tParameters !< container type for internal constitutive parameters
type :: tParameters !< container type for internal constitutive parameters
real(pReal) :: &
atomicVolume, & !< atomic volume
Dsd0, & !< prefactor for self-diffusion coefficient
@ -139,19 +139,19 @@ module plastic_nonlocal
interactionSlipSlip ,& !< coefficients for slip-slip interaction
forestProjection_Edge, & !< matrix of forest projections of edge dislocations
forestProjection_Screw !< matrix of forest projections of screw dislocations
real(pReal), dimension(:), allocatable, private :: &
real(pReal), dimension(:), allocatable :: &
nonSchmidCoeff
real(pReal), dimension(:,:,:), allocatable, private :: &
real(pReal), dimension(:,:,:), allocatable :: &
Schmid, & !< Schmid contribution
nonSchmid_pos, &
nonSchmid_neg !< combined projection of Schmid and non-Schmid contributions to the resolved shear stress (only for screws)
integer :: &
totalNslip
integer, dimension(:) ,allocatable , public:: &
integer, dimension(:) ,allocatable :: &
Nslip,&
colinearSystem !< colinear system to the active slip system (only valid for fcc!)
logical, private :: &
logical :: &
shortRangeStressCorrection, & !< flag indicating the use of the short range stress correction by a excess density gradient term
probabilisticMultiplication
@ -160,13 +160,13 @@ module plastic_nonlocal
end type tParameters
type, private :: tNonlocalMicrostructure
type :: tNonlocalMicrostructure
real(pReal), allocatable, dimension(:,:) :: &
tau_pass, &
tau_Back
end type tNonlocalMicrostructure
type, private :: tNonlocalState
type :: tNonlocalState
real(pReal), pointer, dimension(:,:) :: &
rho, & ! < all dislocations
rhoSgl, &
@ -192,16 +192,16 @@ module plastic_nonlocal
v_scr_neg
end type tNonlocalState
type(tNonlocalState), allocatable, dimension(:), private :: &
type(tNonlocalState), allocatable, dimension(:) :: &
deltaState, &
dotState, &
state
type(tParameters), dimension(:), allocatable, private :: param !< containers of constitutive parameters (len Ninstance)
type(tParameters), dimension(:), allocatable :: param !< containers of constitutive parameters (len Ninstance)
type(tNonlocalMicrostructure), dimension(:), allocatable, private :: microstructure
type(tNonlocalMicrostructure), dimension(:), allocatable :: microstructure
integer(kind(undefined_ID)), dimension(:,:), allocatable, private :: &
integer(kind(undefined_ID)), dimension(:,:), allocatable :: &
plastic_nonlocal_outputID !< ID of each post result output
public :: &
@ -1829,8 +1829,6 @@ subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
ns, & ! number of active slip systems
s1, & ! slip system index (me)
s2 ! slip system index (my neighbor)
real(pReal), dimension(4) :: &
absoluteMisorientation ! absolute misorientation (without symmetry) between me and my neighbor
real(pReal), dimension(2,totalNslip(phase_plasticityInstance(material_phaseAt(1,e))),&
totalNslip(phase_plasticityInstance(material_phaseAt(1,e))),&
nIPneighbors) :: &
@ -1841,7 +1839,7 @@ subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
nThresholdValues
logical, dimension(totalNslip(phase_plasticityInstance(material_phaseAt(1,e)))) :: &
belowThreshold
type(rotation) :: rot
type(rotation) :: mis
Nneighbors = nIPneighbors
ph = material_phaseAt(1,e)
@ -1907,18 +1905,17 @@ subroutine plastic_nonlocal_updateCompatibility(orientation,i,e)
!* Finally the smallest compatibility value is decreased until the sum is exactly equal to one.
!* All values below the threshold are set to zero.
else
rot = orientation(1,i,e)%misorientation(orientation(1,neighbor_i,neighbor_e))
absoluteMisorientation = rot%asQuaternion()
mis = orientation(1,i,e)%misorientation(orientation(1,neighbor_i,neighbor_e))
mySlipSystems: do s1 = 1,ns
neighborSlipSystems: do s2 = 1,ns
my_compatibility(1,s2,s1,n) = math_inner(prm%slip_normal(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2))) &
mis%rotate(prm%slip_normal(1:3,s2))) &
* abs(math_inner(prm%slip_direction(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2))))
mis%rotate(prm%slip_direction(1:3,s2))))
my_compatibility(2,s2,s1,n) = abs(math_inner(prm%slip_normal(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_normal(1:3,s2)))) &
mis%rotate(prm%slip_normal(1:3,s2)))) &
* abs(math_inner(prm%slip_direction(1:3,s1), &
math_qRot(absoluteMisorientation, prm%slip_direction(1:3,s2))))
mis%rotate(prm%slip_direction(1:3,s2))))
enddo neighborSlipSystems
my_compatibilitySum = 0.0_pReal

9
src/results.f90
View File

@ -69,10 +69,9 @@ subroutine results_init
write(6,'(a)') ' https://doi.org/10.1007/s40192-017-0084-5'
resultsFile = HDF5_openFile(trim(getSolverJobName())//'.hdf5','w',.true.)
call HDF5_addAttribute(resultsFile,'DADF5-version',0.3_pReal)
call HDF5_addAttribute(resultsFile,'DADF5-major',0)
call HDF5_addAttribute(resultsFile,'DADF5-minor',3)
call HDF5_addAttribute(resultsFile,'DAMASK',DAMASKVERSION)
call HDF5_addAttribute(resultsFile,'DADF5_version_major',0)
call HDF5_addAttribute(resultsFile,'DADF5_version_minor',4)
call HDF5_addAttribute(resultsFile,'DAMASK_version',DAMASKVERSION)
call get_command(commandLine)
call HDF5_addAttribute(resultsFile,'call',trim(commandLine))
call HDF5_closeGroup(results_addGroup('mapping'))
@ -111,7 +110,7 @@ subroutine results_addIncrement(inc,time)
real(pReal), intent(in) :: time
character(len=pStringLen) :: incChar
write(incChar,'(i5.5)') inc ! allow up to 99999 increments
write(incChar,'(i10)') inc
call HDF5_closeGroup(results_addGroup(trim('inc'//trim(adjustl(incChar)))))
call results_setLink(trim('inc'//trim(adjustl(incChar))),'current')
call HDF5_addAttribute(resultsFile,'time/s',time,trim('inc'//trim(adjustl(incChar))))

13
src/rotations.f90
View File

@ -64,6 +64,7 @@ module rotations
procedure, public :: asRodrigues
procedure, public :: asMatrix
!------------------------------------------
procedure, public :: fromQuaternion
procedure, public :: fromEulers
procedure, public :: fromAxisAngle
procedure, public :: fromMatrix
@ -157,6 +158,18 @@ end function asHomochoric
!---------------------------------------------------------------------------------------------------
! Initialize rotation from different representations
!---------------------------------------------------------------------------------------------------
subroutine fromQuaternion(self,qu)
class(rotation), intent(out) :: self
real(pReal), dimension(4), intent(in) :: qu
if (dNeq(norm2(qu),1.0_pReal)) &
call IO_error(402,ext_msg='fromQuaternion')
self%q = qu
end subroutine fromQuaternion
!---------------------------------------------------------------------------------------------------
subroutine fromEulers(self,eu,degrees)
class(rotation), intent(out) :: self