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DAMASK_EICMD
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Merge branch 'development' into even-more-HDF5-postprocessing

This commit is contained in:
Martin Diehl 2019-09-11 16:29:44 -07:00
parent bc893762ec 997bb22e5d
commit 462bb07efd
8 changed files with 73 additions and 40 deletions
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2
PRIVATE

@ -1 +1 @@
Subproject commit e8c935312c9ff22873f792282ff13e5a991752d3
Subproject commit 5c5adbd8ccc0210fd6507431db8ec82ecec75352

2
VERSION
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@ -1 +1 @@
v2.0.3-618-g4340c558
v2.0.3-625-gbace77db

32
processing/post/addOrientations.py
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@ -27,6 +27,7 @@ Additional (globally fixed) rotations of the lab frame and/or crystal frame can
representations = {
'quaternion': ['qu',4],
'rodrigues': ['ro',4],
'Rodrigues': ['Ro',3],
'eulers': ['eu',3],
'matrix': ['om',9],
'angleaxis': ['ax',4],
@ -80,15 +81,20 @@ parser.add_option('-z',
dest = 'z',
metavar = 'string',
help = 'label of lab z vector (expressed in crystal coords)')
parser.add_option('--lattice',
dest = 'lattice',
metavar = 'string',
help = 'lattice structure to reduce rotation into fundamental zone')
parser.set_defaults(output = [],
labrotation = (1.,1.,1.,0.), # no rotation about (1,1,1)
crystalrotation = (1.,1.,1.,0.), # no rotation about (1,1,1)
lattice = None,
)
(options, filenames) = parser.parse_args()
options.output = list(map(lambda x: x.lower(), options.output))
#options.output = list(map(lambda x: x.lower(), options.output))
if options.output == [] or (not set(options.output).issubset(set(representations))):
parser.error('output must be chosen from {}.'.format(', '.join(representations)))
@ -121,7 +127,7 @@ if filenames == []: filenames = [None]
for name in filenames:
try: table = damask.ASCIItable(name = name,
buffered = False)
except: continue
except Exception: continue
damask.util.report(scriptName,name)
# ------------------------------------------ read header ------------------------------------------
@ -156,16 +162,16 @@ for name in filenames:
outputAlive = True
while outputAlive and table.data_read(): # read next data line of ASCII table
if inputtype == 'eulers':
l = representations['eulers'][1]
o = damask.Rotation.fromEulers(list(map(float,table.data[column:column+l])),options.degrees)
d = representations['eulers'][1]
o = damask.Rotation.fromEulers(list(map(float,table.data[column:column+d])),options.degrees)
elif inputtype == 'rodrigues':
l = representations['rodrigues'][1]
o = damask.Rotation.fromRodrigues(list(map(float,table.data[column:column+l])))
d = representations['rodrigues'][1]
o = damask.Rotation.fromRodrigues(list(map(float,table.data[column:column+d])))
elif inputtype == 'matrix':
l = representations['matrix'][1]
o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+l])))
d = representations['matrix'][1]
o = damask.Rotation.fromMatrix(list(map(float,table.data[column:column+d])))
elif inputtype == 'frame':
M = np.array(list(map(float,table.data[column[0]:column[0]+3] + \
@ -174,14 +180,18 @@ for name in filenames:
o = damask.Rotation.fromMatrix(M/np.linalg.norm(M,axis=0))
elif inputtype == 'quaternion':
l = representations['quaternion'][1]
o = damask.Rotation.fromQuaternion(list(map(float,table.data[column:column+l])))
d = representations['quaternion'][1]
o = damask.Rotation.fromQuaternion(list(map(float,table.data[column:column+d])))
o= r*o*R # apply additional lab and crystal frame rotations
o = r*o*R # apply additional lab and crystal frame rotations
if options.lattice is not None:
o = damask.Orientation(rotation = o,lattice = options.lattice).reduced().rotation
for output in options.output:
if output == 'quaternion': table.data_append(o.asQuaternion())
elif output == 'rodrigues': table.data_append(o.asRodrigues())
elif output == 'Rodrigues': table.data_append(o.asRodrigues(vector=True))
elif output == 'eulers': table.data_append(o.asEulers(degrees=options.degrees))
elif output == 'matrix': table.data_append(o.asMatrix())
elif output == 'angleaxis': table.data_append(o.asAxisAngle(degrees=options.degrees))

9
python/damask/geom.py
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@ -73,14 +73,15 @@ class Geom():
if size is not None and rescale:
raise ValueError('Either set size explicitly or rescale automatically')
elif size is not None:
self.set_microstructure(microstructure)
self.set_origin(origin)
if size is not None:
self.set_size(size)
elif rescale:
self.set_size(self.get_grid()/grid_old*self.size)
self.set_microstructure(microstructure)
self.set_origin(origin)
message = ['grid a b c: {}'.format(' x '.join(map(str,grid_old)))]
if np.any(grid_old != self.get_grid()):
message[-1] = util.delete(message[-1])

17
src/crystallite.f90
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@ -1274,7 +1274,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
write(6,'(a,i3,/)') '<< CRYST integrateStress >> iteration ', NiterationStressLp
write(6,'(a,i3,/)') '<< CRYST integrateStress >> Lp iteration ', NiterationStressLp
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lpguess', transpose(Lpguess)
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Lp_constitutive', transpose(Lp_constitutive)
write(6,'(a,/,3(12x,3(e20.10,1x)/))') '<< CRYST integrateStress >> Fi', transpose(Fi_new)
@ -1377,6 +1377,7 @@ logical function integrateStress(ipc,ip,el,timeFraction)
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
write(6,'(a,i3,/)') '<< CRYST integrateStress >> Li iteration ', NiterationStressLi
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Li_constitutive', transpose(Li_constitutive)
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> Liguess', transpose(Liguess)
endif
@ -1405,6 +1406,13 @@ logical function integrateStress(ipc,ip,el,timeFraction)
else ! not converged and residuum not improved...
steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
Liguess = Liguess_old + steplengthLi * deltaLi
#ifdef DEBUG
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
write(6,'(a,1x,f7.4)') '<< CRYST integrateStress >> linear search for Liguess with step', steplengthLi
endif
#endif
cycle LiLoop
endif
@ -1450,6 +1458,13 @@ logical function integrateStress(ipc,ip,el,timeFraction)
jacoCounterLi = jacoCounterLi + 1
Liguess = Liguess + steplengthLi * deltaLi
#ifdef DEBUG
if (iand(debug_level(debug_crystallite), debug_levelExtensive) /= 0 &
.and. ((el == debug_e .and. ip == debug_i .and. ipc == debug_g) &
.or. .not. iand(debug_level(debug_crystallite), debug_levelSelective) /= 0)) then
write(6,'(a,/,3(12x,3(e20.7,1x)/))') '<< CRYST integrateStress >> corrected Liguess by', transpose(deltaLi)
endif
#endif
enddo LiLoop
!* calculate new plastic and elastic deformation gradient

3
src/grid/DAMASK_grid.f90
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@ -118,6 +118,7 @@ program DAMASK_spectral
! assign mechanics solver depending on selected type
select case (trim(config_numerics%getString('spectral_solver',defaultVal='basic')))
case ('basic')
write(6,'(a)') ' Basic solution algorithm'
mech_init => grid_mech_spectral_basic_init
mech_forward => grid_mech_spectral_basic_forward
mech_solution => grid_mech_spectral_basic_solution
@ -125,6 +126,7 @@ program DAMASK_spectral
case ('polarisation')
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42, ext_msg='debug Divergence')
write(6,'(a)') ' Polarisation solution algorithm'
mech_init => grid_mech_spectral_polarisation_init
mech_forward => grid_mech_spectral_polarisation_forward
mech_solution => grid_mech_spectral_polarisation_solution
@ -132,6 +134,7 @@ program DAMASK_spectral
case ('fem')
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
call IO_warning(42, ext_msg='debug Divergence')
write(6,'(a)') ' FEM solution algorithm'
mech_init => grid_mech_FEM_init
mech_forward => grid_mech_FEM_forward
mech_solution => grid_mech_FEM_solution

47
src/plastic_isotropic.f90
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@ -283,49 +283,52 @@ end subroutine plastic_isotropic_LpAndItsTangent
!--------------------------------------------------------------------------------------------------
!> @brief calculates plastic velocity gradient and its tangent
! ToDo: Rename Tstar to Mi?
!--------------------------------------------------------------------------------------------------
subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dTstar,Tstar,instance,of)
subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
real(pReal), dimension(3,3), intent(out) :: &
Li !< inleastic velocity gradient
real(pReal), dimension(3,3,3,3), intent(out) :: &
dLi_dTstar !< derivative of Li with respect to the Mandel stress
dLi_dMi !< derivative of Li with respect to the Mandel stress
real(pReal), dimension(3,3), intent(in) :: &
Tstar !< Mandel stress ToDo: Mi?
Mi !< Mandel stress
integer, intent(in) :: &
instance, &
of
real(pReal), dimension(3,3) :: &
Tstar_sph !< sphiatoric part of the Mandel stress
Mi_sph !< spherical part of the Mandel stress
real(pReal) :: &
dot_gamma, & !< strainrate
norm_Tstar_sph, & !< euclidean norm of Tstar_sph
squarenorm_Tstar_sph !< square of the euclidean norm of Tstar_sph
dot_gamma, & !< shear rate
tr !< pressure
integer :: &
k, l, m, n
associate(prm => param(instance), stt => state(instance))
Tstar_sph = math_spherical33(Tstar)
squarenorm_Tstar_sph = math_mul33xx33(Tstar_sph,Tstar_sph)
norm_Tstar_sph = sqrt(squarenorm_Tstar_sph)
tr=math_trace33(math_spherical33(Mi))
if (prm%dilatation .and. abs(tr) > 0.0_pReal) then ! no stress or J2 plasticity --> Li and its derivative are zero
Li = math_I3 &
* prm%dot_gamma_0/prm%M * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
* tr * abs(tr)**(prm%n-1.0_pReal)
if (prm%dilatation .and. norm_Tstar_sph > 0.0_pReal) then ! no stress or J2 plastitiy --> Li and its derivative are zero
dot_gamma = prm%dot_gamma_0 * (sqrt(1.5_pReal) * norm_Tstar_sph /(prm%M*stt%xi(of))) **prm%n
Li = math_I3/sqrt(3.0_pReal) * dot_gamma/prm%M
#ifdef DEBUG
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
.and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
* tr * abs(tr)**(prm%n-1.0_pReal)
end if
#endif
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
dLi_dTstar(k,l,m,n) = (prm%n-1.0_pReal) * Tstar_sph(k,l)*Tstar_sph(m,n) / squarenorm_Tstar_sph
forall (k=1:3,l=1:3) &
dLi_dTstar(k,l,k,l) = dLi_dTstar(k,l,k,l) + 1.0_pReal
dLi_dTstar = dot_gamma / prm%M * dLi_dTstar / norm_Tstar_sph
dLi_dMi(k,l,m,n) = n / tr * Li(k,l) * math_I3(m,n)
else
Li = 0.0_pReal
dLi_dTstar = 0.0_pReal
Li = 0.0_pReal
dLi_dMi = 0.0_pReal
endif
end associate

1
src/plastic_phenopowerlaw.f90
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@ -250,6 +250,7 @@ subroutine plastic_phenopowerlaw_init
!--------------------------------------------------------------------------------------------------
! slip-twin related parameters
slipAndTwinActive: if (prm%totalNslip > 0 .and. prm%totalNtwin > 0) then
prm%h0_TwinSlip = config%getFloat('h0_twinslip')
prm%interaction_SlipTwin = lattice_interaction_SlipByTwin(prm%Nslip,prm%Ntwin,&
config%getFloats('interaction_sliptwin'), &
config%getString('lattice_structure'))