Merge branch 'development' into 'python-vtk-improvements'
# Conflicts: # python/damask/_vtk.py
This commit is contained in:
Philip Eisenlohr
commit
320ab70270
|
|
@ -232,7 +232,9 @@ update_revision:
|
|||
- git pull
|
||||
- export VERSION=$(git describe ${CI_COMMIT_SHA})
|
||||
- echo ${VERSION} > python/damask/VERSION
|
||||
- git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
|
||||
- >
|
||||
git diff-index --quiet HEAD ||
|
||||
git commit python/damask/VERSION -m "[skip ci] updated version information after successful test of $VERSION"
|
||||
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
|
||||
only:
|
||||
- development
|
||||
|
|
|
|||
2
PRIVATE
2
PRIVATE
|
|
@ -1 +1 @@
|
|||
Subproject commit e663a548b10ee3f9ced35c5a5105bd6824d3eebf
|
||||
Subproject commit 4c8116ba3b9e9fbb325a580705028e8310139117
|
||||
|
|
@ -0,0 +1 @@
|
|||
N_constituents: 8
|
||||
|
|
@ -1,4 +0,0 @@
|
|||
[Parallel3]
|
||||
mech isostrain
|
||||
nconstituents 3
|
||||
mapping sum # or 'parallel'
|
||||
|
|
@ -0,0 +1 @@
|
|||
N_constituents: 2
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
# For single point calculations, requires N_constituents = 1
|
||||
type: pass
|
||||
output: ['T']
|
||||
|
|
@ -0,0 +1 @@
|
|||
N_constituents: 1
|
||||
|
|
@ -1,10 +1,8 @@
|
|||
8Grains:
|
||||
N_constituents: 8
|
||||
mechanical:
|
||||
type: RGC
|
||||
D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
|
||||
a_g: [0.0, 0.0, 0.0]
|
||||
c_alpha: 2.0
|
||||
cluster_size: [2, 2, 2]
|
||||
output: [M, Delta_V, avg_dot_a, max_dot_a]
|
||||
xi_alpha: 10.0
|
||||
# For Relaxed Grain Cluster homogenization, requires N_constituents = 8
|
||||
type: RGC
|
||||
D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
|
||||
a_g: [0.0, 0.0, 0.0]
|
||||
c_alpha: 2.0
|
||||
cluster_size: [2, 2, 2]
|
||||
output: [M, Delta_V, avg_dot_a, max_dot_a]
|
||||
xi_alpha: 10.0
|
||||
|
|
|
|||
|
|
@ -1,3 +0,0 @@
|
|||
Taylor2:
|
||||
N_constituents: 2
|
||||
mechanical: {type: isostrain}
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
# For Taylor homogenization with N_constituents > 1
|
||||
type: isostrain
|
||||
output: ['F', 'P']
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
# For single point calculations, requires N_constituents = 1
|
||||
type: pass
|
||||
output: ['F', 'P']
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
# For homogenization with N_constituents > 1
|
||||
type: isotemperature
|
||||
output: ['T']
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
# For single point calculations, requires N_constituents = 1
|
||||
type: pass
|
||||
output: ['T']
|
||||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 3.4.1 (RRR=1000, T_min=200K, T_max=900K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 2.380e+2
|
||||
K_11,T: 2.068e-3
|
||||
K_11,T^2: -7.765e-5
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 2.4.1 (RRR=1000, T_min=200K, T_max=1000K)
|
||||
- https://www.mit.edu/~6.777/matprops/copper.htm
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 4.039e+2
|
||||
K_11,T: -8.119e-2
|
||||
K_11,T^2: 1.454e-5
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 4.4.1 (RRR=300, T_min=200K, T_max=1000K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 8.055e+1
|
||||
K_11,T: -1.051e-1
|
||||
K_11,T^2: 5.464e-5
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 35R (T_min=150K, T_max=500K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 9.132e+1
|
||||
K_11,T: -1.525e-1
|
||||
K_11,T^2: 3.053e-4
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 61R (T_min=100K, T_max=400K)
|
||||
- https://www.engineeringtoolbox.com/specific-heat-metals-d_152.html
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 7.414e+1
|
||||
K_11,T: -6.465e-2
|
||||
K_11,T^2: 2.066e-4
|
||||
|
|
|
|||
|
|
@ -5,6 +5,8 @@ references:
|
|||
fit to Tab. 5.4.1 (RRR=300, T_min=200K, T_max=1000K)
|
||||
- https://www.mit.edu/~6.777/matprops/tungsten.htm
|
||||
|
||||
output: [T]
|
||||
|
||||
K_11: 1.758e+2
|
||||
K_11,T: -1.605e-1
|
||||
K_11,T^2: 1.160e-4
|
||||
|
|
|
|||
|
|
@ -1 +1 @@
|
|||
v3.0.0-alpha6
|
||||
v3.0.0-alpha6-23-gf944975ac
|
||||
|
|
|
|||
|
|
@ -141,7 +141,7 @@ class Colormap(mpl.colors.ListedColormap):
|
|||
)
|
||||
|
||||
if model.lower() not in toMsh:
|
||||
raise ValueError(f'Invalid color model: {model}.')
|
||||
raise ValueError(f'invalid color model "{model}"')
|
||||
|
||||
low_high = np.vstack((low,high)).astype(float)
|
||||
out_of_bounds = np.bool_(False)
|
||||
|
|
@ -156,7 +156,7 @@ class Colormap(mpl.colors.ListedColormap):
|
|||
out_of_bounds = np.any(low_high[:,0]<0)
|
||||
|
||||
if out_of_bounds:
|
||||
raise ValueError(f'{model.upper()} colors {low_high[0]} | {low_high[1]} are out of bounds.')
|
||||
raise ValueError(f'{model.upper()} colors {low_high[0]} | {low_high[1]} are out of bounds')
|
||||
|
||||
low_,high_ = map(toMsh[model.lower()],low_high)
|
||||
msh = map(functools.partial(Colormap._interpolate_msh,low=low_,high=high_),np.linspace(0,1,N))
|
||||
|
|
|
|||
|
|
@ -29,7 +29,29 @@ lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
|
|||
|
||||
|
||||
class Crystal():
|
||||
"""Crystal lattice."""
|
||||
"""
|
||||
Representation of a crystal as (general) crystal family or (more specific) as a scaled Bravais lattice.
|
||||
|
||||
Examples
|
||||
--------
|
||||
Cubic crystal family:
|
||||
|
||||
>>> import damask
|
||||
>>> cubic = damask.Crystal(family='cubic')
|
||||
>>> cubic
|
||||
Crystal family: cubic
|
||||
|
||||
Body-centered cubic Bravais lattice with parameters of iron:
|
||||
|
||||
>>> import damask
|
||||
>>> Fe = damask.Crystal(lattice='cI', a=287e-12)
|
||||
>>> Fe
|
||||
Crystal family: cubic
|
||||
Bravais lattice: cI
|
||||
a=2.87e-10 m, b=2.87e-10 m, c=2.87e-10 m
|
||||
α=90°, β=90°, γ=90°
|
||||
|
||||
"""
|
||||
|
||||
def __init__(self, *,
|
||||
family: CrystalFamily = None,
|
||||
|
|
@ -38,7 +60,7 @@ class Crystal():
|
|||
alpha: float = None, beta: float = None, gamma: float = None,
|
||||
degrees: bool = False):
|
||||
"""
|
||||
Representation of crystal in terms of crystal family or Bravais lattice.
|
||||
New representation of a crystal.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
@ -114,10 +136,10 @@ class Crystal():
|
|||
"""Give short human-readable summary."""
|
||||
family = f'Crystal family: {self.family}'
|
||||
return family if self.lattice is None else \
|
||||
'\n'.join([family,
|
||||
f'Bravais lattice: {self.lattice}',
|
||||
'a={:.5g}m, b={:.5g}m, c={:.5g}m'.format(*self.parameters[:3]),
|
||||
'α={:.5g}°, β={:.5g}°, γ={:.5g}°'.format(*np.degrees(self.parameters[3:]))])
|
||||
util.srepr([family,
|
||||
f'Bravais lattice: {self.lattice}',
|
||||
'a={:.5g} m, b={:.5g} m, c={:.5g} m'.format(*self.parameters[:3]),
|
||||
'α={:.5g}°, β={:.5g}°, γ={:.5g}°'.format(*np.degrees(self.parameters[3:]))])
|
||||
|
||||
|
||||
def __eq__(self,
|
||||
|
|
@ -243,6 +265,76 @@ class Crystal():
|
|||
return _basis.get(self.family, None)
|
||||
|
||||
|
||||
@property
|
||||
def symmetry_operations(self) -> Rotation:
|
||||
"""Symmetry operations as Rotations."""
|
||||
_symmetry_operations: Dict[CrystalFamily, List] = {
|
||||
'cubic': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.5, 0.5, 0.5, 0.5 ],
|
||||
[-0.5, 0.5, 0.5, 0.5 ],
|
||||
[-0.5, 0.5, 0.5, -0.5 ],
|
||||
[-0.5, 0.5, -0.5, 0.5 ],
|
||||
[-0.5, -0.5, 0.5, 0.5 ],
|
||||
[-0.5, -0.5, 0.5, -0.5 ],
|
||||
[-0.5, -0.5, -0.5, 0.5 ],
|
||||
[-0.5, 0.5, -0.5, -0.5 ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ],
|
||||
[-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ],
|
||||
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
],
|
||||
'hexagonal': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
|
||||
[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
|
||||
[-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ],
|
||||
[ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
|
||||
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
|
||||
],
|
||||
'tetragonal': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
],
|
||||
'orthorhombic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
[ 0.0,1.0,0.0,0.0 ],
|
||||
[ 0.0,0.0,1.0,0.0 ],
|
||||
[ 0.0,0.0,0.0,1.0 ],
|
||||
],
|
||||
'monoclinic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
[ 0.0,0.0,1.0,0.0 ],
|
||||
],
|
||||
'triclinic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
]}
|
||||
return Rotation.from_quaternion(_symmetry_operations[self.family],accept_homomorph=True)
|
||||
|
||||
|
||||
@property
|
||||
def ratio(self):
|
||||
"""Return axes ratios of own lattice."""
|
||||
|
|
@ -323,7 +415,8 @@ class Crystal():
|
|||
Parameters
|
||||
----------
|
||||
direction|plane : numpy.ndarray, shape (...,3)
|
||||
Vector along direction or plane normal.
|
||||
Real space vector along direction or
|
||||
reciprocal space vector along plane normal.
|
||||
|
||||
Returns
|
||||
-------
|
||||
|
|
@ -344,7 +437,7 @@ class Crystal():
|
|||
uvw: FloatSequence = None,
|
||||
hkl: FloatSequence = None) -> np.ndarray:
|
||||
"""
|
||||
Calculate crystal frame vector along lattice direction [uvw] or plane normal (hkl).
|
||||
Calculate crystal frame vector corresponding to lattice direction [uvw] or plane normal (hkl).
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
@ -354,7 +447,24 @@ class Crystal():
|
|||
Returns
|
||||
-------
|
||||
vector : numpy.ndarray, shape (...,3)
|
||||
Crystal frame vector along [uvw] direction or (hkl) plane normal.
|
||||
Crystal frame vector in real space along [uvw] direction or
|
||||
in reciprocal space along (hkl) plane normal.
|
||||
|
||||
Examples
|
||||
--------
|
||||
Crystal frame vector (real space) of Magnesium corresponding to [1,1,0] direction:
|
||||
|
||||
>>> import damask
|
||||
>>> Mg = damask.Crystal(lattice='hP', a=321e-12, c=521e-12)
|
||||
>>> Mg.to_frame(uvw=[1, 1, 0])
|
||||
array([1.60500000e-10, 2.77994155e-10, 0.00000000e+00])
|
||||
|
||||
Crystal frame vector (reciprocal space) of Titanium along (1,0,0) plane normal:
|
||||
|
||||
>>> import damask
|
||||
>>> Ti = damask.Crystal(lattice='hP', a=0.295e-9, c=0.469e-9)
|
||||
>>> Ti.to_frame(hkl=(1, 0, 0))
|
||||
array([ 3.38983051e+09, 1.95711956e+09, -4.15134508e-07])
|
||||
|
||||
"""
|
||||
if (uvw is not None) ^ (hkl is None):
|
||||
|
|
|
|||
|
|
@ -108,7 +108,7 @@ class Grid:
|
|||
if len(material.shape) != 3:
|
||||
raise ValueError(f'invalid material shape {material.shape}')
|
||||
if material.dtype not in np.sctypes['float'] and material.dtype not in np.sctypes['int']:
|
||||
raise TypeError(f'invalid material data type {material.dtype}')
|
||||
raise TypeError(f'invalid material data type "{material.dtype}"')
|
||||
|
||||
self._material = np.copy(material)
|
||||
|
||||
|
|
@ -229,7 +229,7 @@ class Grid:
|
|||
except ValueError:
|
||||
header_length,keyword = (-1, 'invalid')
|
||||
if not keyword.startswith('head') or header_length < 3:
|
||||
raise TypeError('header length information missing or invalid')
|
||||
raise TypeError('invalid or missing header length information')
|
||||
|
||||
comments = []
|
||||
content = f.readlines()
|
||||
|
|
@ -259,7 +259,7 @@ class Grid:
|
|||
i += len(items)
|
||||
|
||||
if i != cells.prod():
|
||||
raise TypeError(f'invalid file: expected {cells.prod()} entries, found {i}')
|
||||
raise TypeError(f'mismatch between {cells.prod()} expected entries and {i} found')
|
||||
|
||||
if not np.any(np.mod(material,1) != 0.0): # no float present
|
||||
material = material.astype('int') - (1 if material.min() > 0 else 0)
|
||||
|
|
@ -823,7 +823,7 @@ class Grid:
|
|||
|
||||
"""
|
||||
if not set(directions).issubset(valid := ['x', 'y', 'z']):
|
||||
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
|
||||
raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
|
||||
|
||||
limits: Sequence[Optional[int]] = [None,None] if reflect else [-2,0]
|
||||
mat = self.material.copy()
|
||||
|
|
@ -859,7 +859,7 @@ class Grid:
|
|||
|
||||
"""
|
||||
if not set(directions).issubset(valid := ['x', 'y', 'z']):
|
||||
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
|
||||
raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
|
||||
|
||||
|
||||
mat = np.flip(self.material, [valid.index(d) for d in directions if d in valid])
|
||||
|
|
@ -1196,7 +1196,7 @@ class Grid:
|
|||
|
||||
"""
|
||||
if not set(directions).issubset(valid := ['x', 'y', 'z']):
|
||||
raise ValueError(f'invalid direction {set(directions).difference(valid)} specified')
|
||||
raise ValueError(f'invalid direction "{set(directions).difference(valid)}" specified')
|
||||
|
||||
o = [[0, self.cells[0]+1, np.prod(self.cells[:2]+1)+self.cells[0]+1, np.prod(self.cells[:2]+1)],
|
||||
[0, np.prod(self.cells[:2]+1), np.prod(self.cells[:2]+1)+1, 1],
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
import inspect
|
||||
import copy
|
||||
from typing import Union, Callable, List, Dict, Any, Tuple, TypeVar
|
||||
from typing import Union, Callable, Dict, Any, Tuple, TypeVar
|
||||
|
||||
import numpy as np
|
||||
|
||||
|
|
@ -780,76 +780,6 @@ class Orientation(Rotation,Crystal):
|
|||
return rgb
|
||||
|
||||
|
||||
@property
|
||||
def symmetry_operations(self) -> Rotation:
|
||||
"""Symmetry operations as Rotations."""
|
||||
_symmetry_operations: Dict[CrystalFamily, List] = {
|
||||
'cubic': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[ 0.0, 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2) ],
|
||||
[ 0.0, 0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.5, 0.5, 0.5, 0.5 ],
|
||||
[-0.5, 0.5, 0.5, 0.5 ],
|
||||
[-0.5, 0.5, 0.5, -0.5 ],
|
||||
[-0.5, 0.5, -0.5, 0.5 ],
|
||||
[-0.5, -0.5, 0.5, 0.5 ],
|
||||
[-0.5, -0.5, 0.5, -0.5 ],
|
||||
[-0.5, -0.5, -0.5, 0.5 ],
|
||||
[-0.5, 0.5, -0.5, -0.5 ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.5*np.sqrt(2), 0.0 ],
|
||||
[-0.5*np.sqrt(2), 0.0, -0.5*np.sqrt(2), 0.0 ],
|
||||
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
],
|
||||
'hexagonal': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
|
||||
[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[-0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
|
||||
[-0.5*np.sqrt(3), 0.0, 0.0, 0.5 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(3), 0.5, 0.0 ],
|
||||
[ 0.0, 0.5, -0.5*np.sqrt(3), 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
|
||||
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
|
||||
],
|
||||
'tetragonal': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
[ 0.0, 0.0, 0.0, 1.0 ],
|
||||
[ 0.0, 0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.0, -0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0 ],
|
||||
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
],
|
||||
'orthorhombic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
[ 0.0,1.0,0.0,0.0 ],
|
||||
[ 0.0,0.0,1.0,0.0 ],
|
||||
[ 0.0,0.0,0.0,1.0 ],
|
||||
],
|
||||
'monoclinic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
[ 0.0,0.0,1.0,0.0 ],
|
||||
],
|
||||
'triclinic': [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
]}
|
||||
return Rotation.from_quaternion(_symmetry_operations[self.family],accept_homomorph=True)
|
||||
|
||||
|
||||
####################################################################################################
|
||||
# functions that require lattice, not just family
|
||||
|
||||
|
|
@ -919,7 +849,7 @@ class Orientation(Rotation,Crystal):
|
|||
|
||||
"""
|
||||
if (N_slip is not None) ^ (N_twin is None):
|
||||
raise KeyError('Specify either "N_slip" or "N_twin"')
|
||||
raise KeyError('specify either "N_slip" or "N_twin"')
|
||||
|
||||
kinematics,active = (self.kinematics('slip'),N_slip) if N_twin is None else \
|
||||
(self.kinematics('twin'),N_twin)
|
||||
|
|
|
|||
|
|
@ -32,10 +32,10 @@ def _view_transition(what,datasets,increments,times,phases,homogenizations,field
|
|||
if (datasets is not None and what is None) or (what is not None and datasets is None):
|
||||
raise ValueError('"what" and "datasets" need to be used as a pair')
|
||||
if datasets is not None or what is not None:
|
||||
warnings.warn('Arguments "what" and "datasets" will be removed in DAMASK v3.0.0-alpha7', DeprecationWarning,2)
|
||||
warnings.warn('arguments "what" and "datasets" will be removed in DAMASK v3.0.0-alpha7', DeprecationWarning,2)
|
||||
return what,datasets
|
||||
if sum(1 for _ in filter(None.__ne__, [increments,times,phases,homogenizations,fields])) > 1:
|
||||
raise ValueError('Only one out of "increments", "times", "phases", "homogenizations", and "fields" can be used')
|
||||
raise ValueError('only one out of "increments", "times", "phases", "homogenizations", and "fields" can be used')
|
||||
else:
|
||||
if increments is not None: return "increments", increments
|
||||
if times is not None: return "times", times
|
||||
|
|
@ -115,7 +115,7 @@ class Result:
|
|||
self.version_minor = f.attrs['DADF5_version_minor']
|
||||
|
||||
if self.version_major != 0 or not 12 <= self.version_minor <= 14:
|
||||
raise TypeError(f'Unsupported DADF5 version {self.version_major}.{self.version_minor}')
|
||||
raise TypeError(f'unsupported DADF5 version "{self.version_major}.{self.version_minor}"')
|
||||
if self.version_major == 0 and self.version_minor < 14:
|
||||
self.export_setup = None
|
||||
|
||||
|
|
@ -490,7 +490,7 @@ class Result:
|
|||
|
||||
"""
|
||||
if self._protected:
|
||||
raise PermissionError('Renaming datasets not permitted')
|
||||
raise PermissionError('rename datasets')
|
||||
|
||||
with h5py.File(self.fname,'a') as f:
|
||||
for inc in self.visible['increments']:
|
||||
|
|
@ -529,7 +529,7 @@ class Result:
|
|||
|
||||
"""
|
||||
if self._protected:
|
||||
raise PermissionError('Removing datasets not permitted')
|
||||
raise PermissionError('delete datasets')
|
||||
|
||||
with h5py.File(self.fname,'a') as f:
|
||||
for inc in self.visible['increments']:
|
||||
|
|
@ -639,7 +639,7 @@ class Result:
|
|||
data = eval(formula)
|
||||
|
||||
if not hasattr(data,'shape') or data.shape[0] != kwargs[d]['data'].shape[0]:
|
||||
raise ValueError("'{}' results in invalid shape".format(kwargs['formula']))
|
||||
raise ValueError('"{}" results in invalid shape'.format(kwargs['formula']))
|
||||
|
||||
return {
|
||||
'data': data,
|
||||
|
|
@ -939,7 +939,7 @@ class Result:
|
|||
elif T_sym['meta']['unit'] == 'Pa':
|
||||
k = 'stress'
|
||||
if k not in ['stress', 'strain']:
|
||||
raise ValueError(f'invalid von Mises kind {kind}')
|
||||
raise ValueError(f'invalid von Mises kind "{kind}"')
|
||||
|
||||
return {
|
||||
'data': (mechanics.equivalent_strain_Mises if k=='strain' else \
|
||||
|
|
@ -1633,7 +1633,7 @@ class Result:
|
|||
elif mode.lower()=='point':
|
||||
v = VTK.from_poly_data(self.coordinates0_point)
|
||||
else:
|
||||
raise ValueError(f'invalid mode {mode}')
|
||||
raise ValueError(f'invalid mode "{mode}"')
|
||||
|
||||
v.comments = util.execution_stamp('Result','export_VTK')
|
||||
|
||||
|
|
|
|||
|
|
@ -279,7 +279,7 @@ class Rotation:
|
|||
p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
|
||||
return self.copy(Rotation(np.block([q,p]))._standardize())
|
||||
else:
|
||||
raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
|
||||
raise TypeError('use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
|
||||
|
||||
def __imul__(self: MyType,
|
||||
other: MyType) -> MyType:
|
||||
|
|
@ -314,7 +314,7 @@ class Rotation:
|
|||
if isinstance(other,Rotation):
|
||||
return self*~other
|
||||
else:
|
||||
raise TypeError('Use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
|
||||
raise TypeError('use "R@b", i.e. matmul, to apply rotation "R" to object "b"')
|
||||
|
||||
def __itruediv__(self: MyType,
|
||||
other: MyType) -> MyType:
|
||||
|
|
@ -365,11 +365,11 @@ class Rotation:
|
|||
R = self.as_matrix()
|
||||
return np.einsum('...im,...jn,...ko,...lp,...mnop',R,R,R,R,other)
|
||||
else:
|
||||
raise ValueError('Can only rotate vectors, 2nd order tensors, and 4th order tensors')
|
||||
raise ValueError('can only rotate vectors, 2nd order tensors, and 4th order tensors')
|
||||
elif isinstance(other, Rotation):
|
||||
raise TypeError('Use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"')
|
||||
raise TypeError('use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"')
|
||||
else:
|
||||
raise TypeError(f'Cannot rotate {type(other)}')
|
||||
raise TypeError(f'cannot rotate "{type(other)}"')
|
||||
|
||||
apply = __matmul__
|
||||
|
||||
|
|
@ -731,7 +731,7 @@ class Rotation:
|
|||
"""
|
||||
qu = np.array(q,dtype=float)
|
||||
if qu.shape[:-2:-1] != (4,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
if abs(P) != 1:
|
||||
raise ValueError('P ∉ {-1,1}')
|
||||
|
||||
|
|
@ -740,9 +740,9 @@ class Rotation:
|
|||
qu[qu[...,0] < 0.0] *= -1
|
||||
else:
|
||||
if np.any(qu[...,0] < 0.0):
|
||||
raise ValueError('Quaternion with negative first (real) component.')
|
||||
raise ValueError('quaternion with negative first (real) component')
|
||||
if not np.all(np.isclose(np.linalg.norm(qu,axis=-1), 1.0,rtol=0.0)):
|
||||
raise ValueError('Quaternion is not of unit length.')
|
||||
raise ValueError('quaternion is not of unit length')
|
||||
|
||||
return Rotation(qu)
|
||||
|
||||
|
|
@ -767,11 +767,11 @@ class Rotation:
|
|||
"""
|
||||
eu = np.array(phi,dtype=float)
|
||||
if eu.shape[:-2:-1] != (3,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
|
||||
eu = np.radians(eu) if degrees else eu
|
||||
if np.any(eu < 0.0) or np.any(eu > 2.0*np.pi) or np.any(eu[...,1] > np.pi): # ToDo: No separate check for PHI
|
||||
raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π].')
|
||||
raise ValueError('Euler angles outside of [0..2π],[0..π],[0..2π]')
|
||||
|
||||
return Rotation(Rotation._eu2qu(eu))
|
||||
|
||||
|
|
@ -798,7 +798,7 @@ class Rotation:
|
|||
"""
|
||||
ax = np.array(axis_angle,dtype=float)
|
||||
if ax.shape[:-2:-1] != (4,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
if abs(P) != 1:
|
||||
raise ValueError('P ∉ {-1,1}')
|
||||
|
||||
|
|
@ -806,10 +806,10 @@ class Rotation:
|
|||
if degrees: ax[..., 3] = np.radians(ax[...,3])
|
||||
if normalize: ax[...,0:3] /= np.linalg.norm(ax[...,0:3],axis=-1,keepdims=True)
|
||||
if np.any(ax[...,3] < 0.0) or np.any(ax[...,3] > np.pi):
|
||||
raise ValueError('Axis–angle rotation angle outside of [0..π].')
|
||||
raise ValueError('axis–angle rotation angle outside of [0..π]')
|
||||
if not np.all(np.isclose(np.linalg.norm(ax[...,0:3],axis=-1), 1.0)):
|
||||
print(np.linalg.norm(ax[...,0:3],axis=-1))
|
||||
raise ValueError('Axis–angle rotation axis is not of unit length.')
|
||||
raise ValueError('axis–angle rotation axis is not of unit length')
|
||||
|
||||
return Rotation(Rotation._ax2qu(ax))
|
||||
|
||||
|
|
@ -832,7 +832,7 @@ class Rotation:
|
|||
"""
|
||||
om = np.array(basis,dtype=float)
|
||||
if om.shape[-2:] != (3,3):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
|
||||
if reciprocal:
|
||||
om = np.linalg.inv(tensor.transpose(om)/np.pi) # transform reciprocal basis set
|
||||
|
|
@ -841,11 +841,11 @@ class Rotation:
|
|||
(U,S,Vh) = np.linalg.svd(om) # singular value decomposition
|
||||
om = np.einsum('...ij,...jl',U,Vh)
|
||||
if not np.all(np.isclose(np.linalg.det(om),1.0)):
|
||||
raise ValueError('Orientation matrix has determinant ≠ 1.')
|
||||
raise ValueError('orientation matrix has determinant ≠ 1')
|
||||
if not np.all(np.isclose(np.einsum('...i,...i',om[...,0],om[...,1]), 0.0)) \
|
||||
or not np.all(np.isclose(np.einsum('...i,...i',om[...,1],om[...,2]), 0.0)) \
|
||||
or not np.all(np.isclose(np.einsum('...i,...i',om[...,2],om[...,0]), 0.0)):
|
||||
raise ValueError('Orientation matrix is not orthogonal.')
|
||||
raise ValueError('orientation matrix is not orthogonal')
|
||||
|
||||
return Rotation(Rotation._om2qu(om))
|
||||
|
||||
|
|
@ -879,7 +879,7 @@ class Rotation:
|
|||
a_ = np.array(a)
|
||||
b_ = np.array(b)
|
||||
if a_.shape[-2:] != (2,3) or b_.shape[-2:] != (2,3) or a_.shape != b_.shape:
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
am = np.stack([ a_[...,0,:],
|
||||
a_[...,1,:],
|
||||
np.cross(a_[...,0,:],a_[...,1,:]) ],axis=-2)
|
||||
|
|
@ -910,16 +910,16 @@ class Rotation:
|
|||
"""
|
||||
ro = np.array(rho,dtype=float)
|
||||
if ro.shape[:-2:-1] != (4,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
if abs(P) != 1:
|
||||
raise ValueError('P ∉ {-1,1}')
|
||||
|
||||
ro[...,0:3] *= -P
|
||||
if normalize: ro[...,0:3] /= np.linalg.norm(ro[...,0:3],axis=-1,keepdims=True)
|
||||
if np.any(ro[...,3] < 0.0):
|
||||
raise ValueError('Rodrigues vector rotation angle is negative.')
|
||||
raise ValueError('Rodrigues vector rotation angle is negative')
|
||||
if not np.all(np.isclose(np.linalg.norm(ro[...,0:3],axis=-1), 1.0)):
|
||||
raise ValueError('Rodrigues vector rotation axis is not of unit length.')
|
||||
raise ValueError('Rodrigues vector rotation axis is not of unit length')
|
||||
|
||||
return Rotation(Rotation._ro2qu(ro))
|
||||
|
||||
|
|
@ -939,14 +939,14 @@ class Rotation:
|
|||
"""
|
||||
ho = np.array(h,dtype=float)
|
||||
if ho.shape[:-2:-1] != (3,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
if abs(P) != 1:
|
||||
raise ValueError('P ∉ {-1,1}')
|
||||
|
||||
ho *= -P
|
||||
|
||||
if np.any(np.linalg.norm(ho,axis=-1) >_R1+1e-9):
|
||||
raise ValueError('Homochoric coordinate outside of the sphere.')
|
||||
raise ValueError('homochoric coordinate outside of the sphere')
|
||||
|
||||
return Rotation(Rotation._ho2qu(ho))
|
||||
|
||||
|
|
@ -966,12 +966,12 @@ class Rotation:
|
|||
"""
|
||||
cu = np.array(x,dtype=float)
|
||||
if cu.shape[:-2:-1] != (3,):
|
||||
raise ValueError('Invalid shape.')
|
||||
raise ValueError('invalid shape')
|
||||
if abs(P) != 1:
|
||||
raise ValueError('P ∉ {-1,1}')
|
||||
|
||||
if np.abs(np.max(cu)) > np.pi**(2./3.) * 0.5+1e-9:
|
||||
raise ValueError('Cubochoric coordinate outside of the cube.')
|
||||
raise ValueError('cubochoric coordinate outside of the cube')
|
||||
|
||||
ho = -P * Rotation._cu2ho(cu)
|
||||
|
||||
|
|
|
|||
|
|
@ -532,7 +532,7 @@ class Table:
|
|||
|
||||
"""
|
||||
if self.shapes != other.shapes or not self.data.columns.equals(other.data.columns):
|
||||
raise KeyError('Labels or shapes or order do not match')
|
||||
raise KeyError('mismatch of shapes or labels or their order')
|
||||
|
||||
dup = self.copy()
|
||||
dup.data = dup.data.append(other.data,ignore_index=True)
|
||||
|
|
@ -558,7 +558,7 @@ class Table:
|
|||
|
||||
"""
|
||||
if set(self.shapes) & set(other.shapes) or self.data.shape[0] != other.data.shape[0]:
|
||||
raise KeyError('Duplicated keys or row count mismatch')
|
||||
raise KeyError('duplicated keys or row count mismatch')
|
||||
|
||||
dup = self.copy()
|
||||
dup.data = dup.data.join(other.data)
|
||||
|
|
|
|||
|
|
@ -421,8 +421,7 @@ class VTK:
|
|||
data: np.ndarray,
|
||||
label: str):
|
||||
|
||||
N_data = data.shape[0]
|
||||
|
||||
N_data = data.shape[0]
|
||||
data_ = data.reshape(N_data,-1) \
|
||||
.astype(np.single if data.dtype in [np.double,np.longdouble] else data.dtype)
|
||||
|
||||
|
|
|
|||
|
|
@ -300,7 +300,7 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
|
|||
origin[_np.where(cells==1)] = 0.0
|
||||
|
||||
if cells.prod() != len(coordinates0):
|
||||
raise ValueError(f'Data count {len(coordinates0)} does not match cells {cells}.')
|
||||
raise ValueError(f'data count {len(coordinates0)} does not match cells {cells}')
|
||||
|
||||
start = origin + delta*.5
|
||||
end = origin - delta*.5 + size
|
||||
|
|
@ -309,11 +309,11 @@ def cellsSizeOrigin_coordinates0_point(coordinates0: _np.ndarray,
|
|||
if not (_np.allclose(coords[0],_np.linspace(start[0],end[0],cells[0]),atol=atol) and \
|
||||
_np.allclose(coords[1],_np.linspace(start[1],end[1],cells[1]),atol=atol) and \
|
||||
_np.allclose(coords[2],_np.linspace(start[2],end[2],cells[2]),atol=atol)):
|
||||
raise ValueError('Regular cell spacing violated.')
|
||||
raise ValueError('non-uniform cell spacing')
|
||||
|
||||
if ordered and not _np.allclose(coordinates0.reshape(tuple(cells)+(3,),order='F'),
|
||||
coordinates0_point(list(cells),size,origin),atol=atol):
|
||||
raise ValueError('Input data is not ordered (x fast, z slow).')
|
||||
raise ValueError('input data is not ordered (x fast, z slow)')
|
||||
|
||||
return (cells,size,origin)
|
||||
|
||||
|
|
@ -460,17 +460,17 @@ def cellsSizeOrigin_coordinates0_node(coordinates0: _np.ndarray,
|
|||
origin = mincorner
|
||||
|
||||
if (cells+1).prod() != len(coordinates0):
|
||||
raise ValueError(f'Data count {len(coordinates0)} does not match cells {cells}.')
|
||||
raise ValueError(f'data count {len(coordinates0)} does not match cells {cells}')
|
||||
|
||||
atol = _np.max(size)*5e-2
|
||||
if not (_np.allclose(coords[0],_np.linspace(mincorner[0],maxcorner[0],cells[0]+1),atol=atol) and \
|
||||
_np.allclose(coords[1],_np.linspace(mincorner[1],maxcorner[1],cells[1]+1),atol=atol) and \
|
||||
_np.allclose(coords[2],_np.linspace(mincorner[2],maxcorner[2],cells[2]+1),atol=atol)):
|
||||
raise ValueError('Regular cell spacing violated.')
|
||||
raise ValueError('non-uniform cell spacing')
|
||||
|
||||
if ordered and not _np.allclose(coordinates0.reshape(tuple(cells+1)+(3,),order='F'),
|
||||
coordinates0_node(list(cells),size,origin),atol=atol):
|
||||
raise ValueError('Input data is not ordered (x fast, z slow).')
|
||||
raise ValueError('input data is not ordered (x fast, z slow)')
|
||||
|
||||
return (cells,size,origin)
|
||||
|
||||
|
|
|
|||
|
|
@ -258,7 +258,7 @@ def _polar_decomposition(T: _np.ndarray,
|
|||
Tensor of which the singular values are computed.
|
||||
requested : sequence of {'R', 'U', 'V'}
|
||||
Requested outputs: ‘R’ for the rotation tensor,
|
||||
‘V’ for left stretch tensor and ‘U’ for right stretch tensor.
|
||||
‘V’ for left stretch tensor, and ‘U’ for right stretch tensor.
|
||||
|
||||
"""
|
||||
u, _, vh = _np.linalg.svd(T)
|
||||
|
|
@ -273,7 +273,7 @@ def _polar_decomposition(T: _np.ndarray,
|
|||
output+=[_np.einsum('...ji,...jk',R,T)]
|
||||
|
||||
if len(output) == 0:
|
||||
raise ValueError('output needs to be out of V, R, U')
|
||||
raise ValueError('output not in {V, R, U}')
|
||||
|
||||
return tuple(output)
|
||||
|
||||
|
|
|
|||
|
|
@ -99,8 +99,8 @@ def from_Poisson_disc(size: _FloatSequence,
|
|||
s += 1
|
||||
progress.update(s)
|
||||
|
||||
if i == 100:
|
||||
raise ValueError('Seeding not possible')
|
||||
if i >= 100:
|
||||
raise ValueError('seeding not possible')
|
||||
|
||||
return coords
|
||||
|
||||
|
|
|
|||
|
|
@ -285,7 +285,7 @@ def scale_to_coprime(v: FloatSequence) -> np.ndarray:
|
|||
|
||||
with np.errstate(invalid='ignore'):
|
||||
if not np.allclose(np.ma.masked_invalid(v_/m),v_[np.argmax(abs(v_))]/m[np.argmax(abs(v_))]):
|
||||
raise ValueError(f'Invalid result {m} for input {v_}. Insufficient precision?')
|
||||
raise ValueError(f'invalid result "{m}" for input "{v_}"')
|
||||
|
||||
return m
|
||||
|
||||
|
|
@ -483,7 +483,7 @@ def shapeshifter(fro: Tuple[int, ...],
|
|||
assert match
|
||||
grp = match.groups()
|
||||
except AssertionError:
|
||||
raise ValueError(f'Shapes can not be shifted {fro} --> {to}')
|
||||
raise ValueError(f'shapes cannot be shifted {fro} --> {to}')
|
||||
fill: Any = ()
|
||||
for g,d in zip(grp,fro+(None,)):
|
||||
fill += (1,)*g.count(',')+(d,)
|
||||
|
|
@ -576,7 +576,7 @@ def DREAM3D_base_group(fname: Union[str, Path]) -> str:
|
|||
base_group = f.visit(lambda path: path.rsplit('/',2)[0] if '_SIMPL_GEOMETRY/SPACING' in path else None)
|
||||
|
||||
if base_group is None:
|
||||
raise ValueError(f'Could not determine base group in file {fname}.')
|
||||
raise ValueError(f'could not determine base group in file "{fname}"')
|
||||
|
||||
return base_group
|
||||
|
||||
|
|
@ -607,7 +607,7 @@ def DREAM3D_cell_data_group(fname: Union[str, Path]) -> str:
|
|||
else None)
|
||||
|
||||
if cell_data_group is None:
|
||||
raise ValueError(f'Could not determine cell data group in file {fname}/{base_group}.')
|
||||
raise ValueError(f'could not determine cell-data group in file "{fname}/{base_group}"')
|
||||
|
||||
return cell_data_group
|
||||
|
||||
|
|
@ -630,7 +630,7 @@ def Bravais_to_Miller(*,
|
|||
|
||||
"""
|
||||
if (uvtw is not None) ^ (hkil is None):
|
||||
raise KeyError('Specify either "uvtw" or "hkil"')
|
||||
raise KeyError('specify either "uvtw" or "hkil"')
|
||||
axis,basis = (np.array(uvtw),np.array([[1,0,-1,0],
|
||||
[0,1,-1,0],
|
||||
[0,0, 0,1]])) \
|
||||
|
|
@ -659,7 +659,7 @@ def Miller_to_Bravais(*,
|
|||
|
||||
"""
|
||||
if (uvw is not None) ^ (hkl is None):
|
||||
raise KeyError('Specify either "uvw" or "hkl"')
|
||||
raise KeyError('specify either "uvw" or "hkl"')
|
||||
axis,basis = (np.array(uvw),np.array([[ 2,-1, 0],
|
||||
[-1, 2, 0],
|
||||
[-1,-1, 0],
|
||||
|
|
|
|||
|
|
@ -6,9 +6,10 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
module homogenization
|
||||
use prec
|
||||
use math
|
||||
use constants
|
||||
use IO
|
||||
use config
|
||||
use math
|
||||
use material
|
||||
use phase
|
||||
use discretization
|
||||
|
|
@ -32,7 +33,7 @@ module homogenization
|
|||
HOMOGENIZATION_RGC_ID
|
||||
end enum
|
||||
|
||||
type(tState), allocatable, dimension(:), public :: &
|
||||
type(tState), allocatable, dimension(:), public :: &
|
||||
homogState, &
|
||||
damageState_h
|
||||
|
||||
|
|
@ -66,15 +67,13 @@ module homogenization
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
interface
|
||||
|
||||
module subroutine mechanical_init(num_homog)
|
||||
class(tNode), pointer, intent(in) :: &
|
||||
num_homog !< pointer to mechanical homogenization numerics data
|
||||
module subroutine mechanical_init()
|
||||
end subroutine mechanical_init
|
||||
|
||||
module subroutine thermal_init
|
||||
module subroutine thermal_init()
|
||||
end subroutine thermal_init
|
||||
|
||||
module subroutine damage_init
|
||||
module subroutine damage_init()
|
||||
end subroutine damage_init
|
||||
|
||||
module subroutine mechanical_partition(subF,ce)
|
||||
|
|
@ -204,15 +203,15 @@ subroutine homogenization_init()
|
|||
|
||||
allocate(homogState (size(material_name_homogenization)))
|
||||
allocate(damageState_h (size(material_name_homogenization)))
|
||||
call material_parseHomogenization()
|
||||
call parseHomogenization()
|
||||
|
||||
num_homog => config_numerics%get('homogenization',defaultVal=emptyDict)
|
||||
num_homogGeneric => num_homog%get('generic',defaultVal=emptyDict)
|
||||
|
||||
num%nMPstate = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
|
||||
num%nMPstate = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
|
||||
if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
|
||||
|
||||
call mechanical_init(num_homog)
|
||||
call mechanical_init()
|
||||
call thermal_init()
|
||||
call damage_init()
|
||||
|
||||
|
|
@ -323,13 +322,13 @@ subroutine homogenization_mechanical_response2(Delta_t,FEsolving_execIP,FEsolvin
|
|||
elementLooping3: do el = FEsolving_execElem(1),FEsolving_execElem(2)
|
||||
IpLooping3: do ip = FEsolving_execIP(1),FEsolving_execIP(2)
|
||||
ce = (el-1)*discretization_nIPs + ip
|
||||
ho = material_homogenizationID(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
call crystallite_orientations(co,ip,el)
|
||||
enddo
|
||||
call mechanical_homogenize(Delta_t,ce)
|
||||
enddo IpLooping3
|
||||
enddo elementLooping3
|
||||
ho = material_homogenizationID(ce)
|
||||
do co = 1, homogenization_Nconstituents(ho)
|
||||
call crystallite_orientations(co,ip,el)
|
||||
end do
|
||||
call mechanical_homogenize(Delta_t,ce)
|
||||
end do IpLooping3
|
||||
end do elementLooping3
|
||||
!$OMP END PARALLEL DO
|
||||
|
||||
|
||||
|
|
@ -447,7 +446,7 @@ end subroutine homogenization_restartRead
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief parses the homogenization part from the material configuration
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine material_parseHomogenization
|
||||
subroutine parseHomogenization
|
||||
|
||||
class(tNode), pointer :: &
|
||||
material_homogenization, &
|
||||
|
|
@ -459,8 +458,8 @@ subroutine material_parseHomogenization
|
|||
|
||||
material_homogenization => config_material%get('homogenization')
|
||||
|
||||
allocate(thermal_type(size(material_name_homogenization)), source=THERMAL_isothermal_ID)
|
||||
allocate(damage_type (size(material_name_homogenization)), source=DAMAGE_none_ID)
|
||||
allocate(thermal_type(size(material_name_homogenization)),source=THERMAL_isothermal_ID)
|
||||
allocate(damage_type (size(material_name_homogenization)),source=DAMAGE_none_ID)
|
||||
|
||||
do h=1, size(material_name_homogenization)
|
||||
homog => material_homogenization%get(h)
|
||||
|
|
@ -468,7 +467,7 @@ subroutine material_parseHomogenization
|
|||
if (homog%contains('thermal')) then
|
||||
homogThermal => homog%get('thermal')
|
||||
select case (homogThermal%get_asString('type'))
|
||||
case('pass')
|
||||
case('pass','isotemperature')
|
||||
thermal_type(h) = THERMAL_conduction_ID
|
||||
case default
|
||||
call IO_error(500,ext_msg=homogThermal%get_asString('type'))
|
||||
|
|
@ -486,7 +485,7 @@ subroutine material_parseHomogenization
|
|||
endif
|
||||
enddo
|
||||
|
||||
end subroutine material_parseHomogenization
|
||||
end subroutine parseHomogenization
|
||||
|
||||
|
||||
end module homogenization
|
||||
|
|
|
|||
|
|
@ -7,15 +7,13 @@ submodule(homogenization) mechanical
|
|||
|
||||
interface
|
||||
|
||||
module subroutine pass_init
|
||||
module subroutine pass_init()
|
||||
end subroutine pass_init
|
||||
|
||||
module subroutine isostrain_init
|
||||
module subroutine isostrain_init()
|
||||
end subroutine isostrain_init
|
||||
|
||||
module subroutine RGC_init(num_homogMech)
|
||||
class(tNode), pointer, intent(in) :: &
|
||||
num_homogMech !< pointer to mechanical homogenization numerics data
|
||||
module subroutine RGC_init()
|
||||
end subroutine RGC_init
|
||||
|
||||
|
||||
|
|
@ -52,6 +50,12 @@ submodule(homogenization) mechanical
|
|||
|
||||
end interface
|
||||
|
||||
type :: tOutput !< requested output (per phase)
|
||||
character(len=pStringLen), allocatable, dimension(:) :: &
|
||||
label
|
||||
end type tOutput
|
||||
type(tOutput), allocatable, dimension(:) :: output_mechanical
|
||||
|
||||
integer(kind(HOMOGENIZATION_undefined_ID)), dimension(:), allocatable :: &
|
||||
homogenization_type !< type of each homogenization
|
||||
|
||||
|
|
@ -60,27 +64,20 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Allocate variables and set parameters.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine mechanical_init(num_homog)
|
||||
|
||||
class(tNode), pointer, intent(in) :: &
|
||||
num_homog
|
||||
|
||||
class(tNode), pointer :: &
|
||||
num_homogMech
|
||||
module subroutine mechanical_init()
|
||||
|
||||
print'(/,1x,a)', '<<<+- homogenization:mechanical init -+>>>'
|
||||
|
||||
call material_parseHomogenization2()
|
||||
call parseMechanical()
|
||||
|
||||
allocate(homogenization_dPdF(3,3,3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal)
|
||||
homogenization_F0 = spread(math_I3,3,discretization_nIPs*discretization_Nelems) ! initialize to identity
|
||||
homogenization_F = homogenization_F0 ! initialize to identity
|
||||
allocate(homogenization_P(3,3,discretization_nIPs*discretization_Nelems), source=0.0_pReal)
|
||||
allocate(homogenization_dPdF(3,3,3,3,discretization_Ncells), source=0.0_pReal)
|
||||
homogenization_F0 = spread(math_I3,3,discretization_Ncells)
|
||||
homogenization_F = homogenization_F0
|
||||
allocate(homogenization_P(3,3,discretization_Ncells),source=0.0_pReal)
|
||||
|
||||
num_homogMech => num_homog%get('mech',defaultVal=emptyDict)
|
||||
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call pass_init
|
||||
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call isostrain_init
|
||||
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call RGC_init(num_homogMech)
|
||||
if (any(homogenization_type == HOMOGENIZATION_NONE_ID)) call pass_init()
|
||||
if (any(homogenization_type == HOMOGENIZATION_ISOSTRAIN_ID)) call isostrain_init()
|
||||
if (any(homogenization_type == HOMOGENIZATION_RGC_ID)) call RGC_init()
|
||||
|
||||
end subroutine mechanical_init
|
||||
|
||||
|
|
@ -185,8 +182,10 @@ module subroutine mechanical_results(group_base,ho)
|
|||
character(len=*), intent(in) :: group_base
|
||||
integer, intent(in) :: ho
|
||||
|
||||
integer :: ou
|
||||
character(len=:), allocatable :: group
|
||||
|
||||
|
||||
group = trim(group_base)//'/mechanical'
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
|
||||
|
|
@ -197,12 +196,17 @@ module subroutine mechanical_results(group_base,ho)
|
|||
|
||||
end select
|
||||
|
||||
!temp = reshape(homogenization_F,[3,3,discretization_nIPs*discretization_Nelems])
|
||||
!call results_writeDataset(group,temp,'F',&
|
||||
! 'deformation gradient','1')
|
||||
!temp = reshape(homogenization_P,[3,3,discretization_nIPs*discretization_Nelems])
|
||||
!call results_writeDataset(group,temp,'P',&
|
||||
! '1st Piola-Kirchhoff stress','Pa')
|
||||
do ou = 1, size(output_mechanical(1)%label)
|
||||
|
||||
select case (output_mechanical(ho)%label(ou))
|
||||
case('F')
|
||||
call results_writeDataset(reshape(homogenization_F,[3,3,discretization_nCells]),group,'F', &
|
||||
'deformation gradient','1')
|
||||
case('P')
|
||||
call results_writeDataset(reshape(homogenization_P,[3,3,discretization_nCells]),group,'P', &
|
||||
'deformation gradient','1')
|
||||
end select
|
||||
end do
|
||||
|
||||
end subroutine mechanical_results
|
||||
|
||||
|
|
@ -210,35 +214,42 @@ end subroutine mechanical_results
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief parses the homogenization part from the material configuration
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine material_parseHomogenization2()
|
||||
subroutine parseMechanical()
|
||||
|
||||
class(tNode), pointer :: &
|
||||
material_homogenization, &
|
||||
homog, &
|
||||
homogMech
|
||||
mechanical
|
||||
|
||||
integer :: ho
|
||||
|
||||
integer :: h
|
||||
|
||||
material_homogenization => config_material%get('homogenization')
|
||||
|
||||
allocate(homogenization_type(size(material_name_homogenization)), source=HOMOGENIZATION_undefined_ID)
|
||||
allocate(output_mechanical(size(material_name_homogenization)))
|
||||
|
||||
do h=1, size(material_name_homogenization)
|
||||
homog => material_homogenization%get(h)
|
||||
homogMech => homog%get('mechanical')
|
||||
select case (homogMech%get_asString('type'))
|
||||
do ho=1, size(material_name_homogenization)
|
||||
homog => material_homogenization%get(ho)
|
||||
mechanical => homog%get('mechanical')
|
||||
#if defined(__GFORTRAN__)
|
||||
output_mechanical(ho)%label = output_as1dString(mechanical)
|
||||
#else
|
||||
output_mechanical(ho)%label = mechanical%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
select case (mechanical%get_asString('type'))
|
||||
case('pass')
|
||||
homogenization_type(h) = HOMOGENIZATION_NONE_ID
|
||||
homogenization_type(ho) = HOMOGENIZATION_NONE_ID
|
||||
case('isostrain')
|
||||
homogenization_type(h) = HOMOGENIZATION_ISOSTRAIN_ID
|
||||
homogenization_type(ho) = HOMOGENIZATION_ISOSTRAIN_ID
|
||||
case('RGC')
|
||||
homogenization_type(h) = HOMOGENIZATION_RGC_ID
|
||||
homogenization_type(ho) = HOMOGENIZATION_RGC_ID
|
||||
case default
|
||||
call IO_error(500,ext_msg=homogMech%get_asString('type'))
|
||||
call IO_error(500,ext_msg=mechanical%get_asString('type'))
|
||||
end select
|
||||
end do
|
||||
|
||||
end subroutine material_parseHomogenization2
|
||||
end subroutine parseMechanical
|
||||
|
||||
|
||||
end submodule mechanical
|
||||
|
|
|
|||
|
|
@ -71,10 +71,7 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields, reads information from material configuration file
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine RGC_init(num_homogMech)
|
||||
|
||||
class(tNode), pointer, intent(in) :: &
|
||||
num_homogMech !< pointer to mechanical homogenization numerics data
|
||||
module subroutine RGC_init()
|
||||
|
||||
integer :: &
|
||||
ho, &
|
||||
|
|
@ -82,6 +79,8 @@ module subroutine RGC_init(num_homogMech)
|
|||
sizeState, nIntFaceTot
|
||||
|
||||
class (tNode), pointer :: &
|
||||
num_homogenization, &
|
||||
num_mechanical, &
|
||||
num_RGC, & ! pointer to RGC numerics data
|
||||
material_homogenization, &
|
||||
homog, &
|
||||
|
|
@ -105,7 +104,9 @@ module subroutine RGC_init(num_homogMech)
|
|||
allocate(state0(material_homogenization%length))
|
||||
allocate(dependentState(material_homogenization%length))
|
||||
|
||||
num_RGC => num_homogMech%get('RGC',defaultVal=emptyDict)
|
||||
num_homogenization => config_numerics%get('homogenization',defaultVal=emptyDict)
|
||||
num_mechanical => num_homogenization%get('mechanical',defaultVal=emptyDict)
|
||||
num_RGC => num_mechanical%get('RGC',defaultVal=emptyDict)
|
||||
|
||||
num%atol = num_RGC%get_asFloat('atol', defaultVal=1.0e+4_pReal)
|
||||
num%rtol = num_RGC%get_asFloat('rtol', defaultVal=1.0e-3_pReal)
|
||||
|
|
@ -171,8 +172,8 @@ module subroutine RGC_init(num_homogMech)
|
|||
allocate(homogState(ho)%state0 (sizeState,Nmembers), source=0.0_pReal)
|
||||
allocate(homogState(ho)%state (sizeState,Nmembers), source=0.0_pReal)
|
||||
|
||||
stt%relaxationVector => homogState(ho)%state(1:nIntFaceTot,:)
|
||||
st0%relaxationVector => homogState(ho)%state0(1:nIntFaceTot,:)
|
||||
stt%relaxationVector => homogState(ho)%state(1:nIntFaceTot,:)
|
||||
st0%relaxationVector => homogState(ho)%state0(1:nIntFaceTot,:)
|
||||
|
||||
allocate(dst%volumeDiscrepancy( Nmembers), source=0.0_pReal)
|
||||
allocate(dst%relaxationRate_avg( Nmembers), source=0.0_pReal)
|
||||
|
|
|
|||
|
|
@ -52,10 +52,11 @@ module subroutine thermal_init()
|
|||
allocate(current(configHomogenizations%length))
|
||||
|
||||
do ho = 1, configHomogenizations%length
|
||||
allocate(current(ho)%T(count(material_homogenizationID==ho)), source=300.0_pReal)
|
||||
allocate(current(ho)%T(count(material_homogenizationID==ho)), source=T_ROOM)
|
||||
allocate(current(ho)%dot_T(count(material_homogenizationID==ho)), source=0.0_pReal)
|
||||
configHomogenization => configHomogenizations%get(ho)
|
||||
associate(prm => param(ho))
|
||||
|
||||
if (configHomogenization%contains('thermal')) then
|
||||
configHomogenizationThermal => configHomogenization%get('thermal')
|
||||
#if defined (__GFORTRAN__)
|
||||
|
|
@ -63,13 +64,22 @@ module subroutine thermal_init()
|
|||
#else
|
||||
prm%output = configHomogenizationThermal%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
select case (configHomogenizationThermal%get_asString('type'))
|
||||
|
||||
case ('pass')
|
||||
call pass_init()
|
||||
|
||||
case ('isothermal')
|
||||
call isotemperature_init()
|
||||
|
||||
end select
|
||||
else
|
||||
prm%output = emptyStringArray
|
||||
end if
|
||||
|
||||
end associate
|
||||
end do
|
||||
|
||||
call pass_init()
|
||||
|
||||
end subroutine thermal_init
|
||||
|
||||
|
|
|
|||
|
|
@ -1,13 +1,14 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Martin Diehl, KU Leuven
|
||||
!> @brief Dummy homogenization scheme for 1 constituent per material point
|
||||
!> @brief Isotemperature homogenization
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(homogenization:thermal) isotemperature
|
||||
|
||||
contains
|
||||
|
||||
module subroutine isotemperature_init
|
||||
module subroutine isotemperature_init()
|
||||
|
||||
print'(/,1x,a)', '<<<+- homogenization:thermal:isotemperature init -+>>>'
|
||||
|
||||
end subroutine isotemperature_init
|
||||
|
||||
|
|
|
|||
|
|
@ -7,9 +7,12 @@ submodule(homogenization:thermal) thermal_pass
|
|||
contains
|
||||
|
||||
module subroutine pass_init()
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- homogenization:thermal:pass init -+>>>'
|
||||
|
||||
if (homogenization_Nconstituents(1) /= 1) &
|
||||
call IO_error(211,ext_msg='N_constituents (pass)')
|
||||
|
||||
end subroutine pass_init
|
||||
|
||||
end submodule thermal_pass
|
||||
|
|
|
|||
466
src/lattice.f90
466
src/lattice.f90
|
|
@ -17,27 +17,28 @@ module lattice
|
|||
private
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! face centered cubic (cF)
|
||||
integer, dimension(*), parameter :: &
|
||||
FCC_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for fcc
|
||||
! cF: face centered cubic (fcc)
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
FCC_NTWINSYSTEM = [12] !< # of twin systems per family for fcc
|
||||
CF_NSLIPSYSTEM = [12, 6] !< # of slip systems per family for cF
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
FCC_NTRANSSYSTEM = [12] !< # of transformation systems per family for fcc
|
||||
CF_NTWINSYSTEM = [12] !< # of twin systems per family for cF
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
FCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for fcc
|
||||
CF_NTRANSSYSTEM = [12] !< # of transformation systems per family for cF
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
CF_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cF
|
||||
|
||||
integer, parameter :: &
|
||||
FCC_NSLIP = sum(FCC_NSLIPSYSTEM), & !< total # of slip systems for fcc
|
||||
FCC_NTWIN = sum(FCC_NTWINSYSTEM), & !< total # of twin systems for fcc
|
||||
FCC_NTRANS = sum(FCC_NTRANSSYSTEM), & !< total # of transformation systems for fcc
|
||||
FCC_NCLEAVAGE = sum(FCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for fcc
|
||||
CF_NSLIP = sum(CF_NSLIPSYSTEM), & !< total # of slip systems for cF
|
||||
CF_NTWIN = sum(CF_NTWINSYSTEM), & !< total # of twin systems for cF
|
||||
CF_NTRANS = sum(CF_NTRANSSYSTEM), & !< total # of transformation systems for cF
|
||||
CF_NCLEAVAGE = sum(CF_NCLEAVAGESYSTEM) !< total # of cleavage systems for cF
|
||||
|
||||
real(pReal), dimension(3+3,FCC_NSLIP), parameter :: &
|
||||
FCC_SYSTEMSLIP = reshape(real([&
|
||||
real(pReal), dimension(3+3,CF_NSLIP), parameter :: &
|
||||
CF_SYSTEMSLIP = reshape(real([&
|
||||
! <110>{111} systems
|
||||
0, 1,-1, 1, 1, 1, & ! B2
|
||||
-1, 0, 1, 1, 1, 1, & ! B4
|
||||
|
|
@ -58,10 +59,10 @@ module lattice
|
|||
1, 0,-1, 1, 0, 1, &
|
||||
0, 1, 1, 0, 1,-1, &
|
||||
0, 1,-1, 0, 1, 1 &
|
||||
],pReal),shape(FCC_SYSTEMSLIP)) !< fcc slip systems
|
||||
],pReal),shape(CF_SYSTEMSLIP)) !< cF slip systems
|
||||
|
||||
real(pReal), dimension(3+3,FCC_NTWIN), parameter :: &
|
||||
FCC_SYSTEMTWIN = reshape(real( [&
|
||||
real(pReal), dimension(3+3,CF_NTWIN), parameter :: &
|
||||
CF_SYSTEMTWIN = reshape(real( [&
|
||||
! <112>{111} systems
|
||||
-2, 1, 1, 1, 1, 1, &
|
||||
1,-2, 1, 1, 1, 1, &
|
||||
|
|
@ -75,10 +76,10 @@ module lattice
|
|||
2, 1,-1, -1, 1,-1, &
|
||||
-1,-2,-1, -1, 1,-1, &
|
||||
-1, 1, 2, -1, 1,-1 &
|
||||
],pReal),shape(FCC_SYSTEMTWIN)) !< fcc twin systems
|
||||
],pReal),shape(CF_SYSTEMTWIN)) !< cF twin systems
|
||||
|
||||
integer, dimension(2,FCC_NTWIN), parameter, public :: &
|
||||
lattice_FCC_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
integer, dimension(2,CF_NTWIN), parameter, public :: &
|
||||
lattice_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
2,3, &
|
||||
1,3, &
|
||||
1,2, &
|
||||
|
|
@ -91,34 +92,35 @@ module lattice
|
|||
11,12, &
|
||||
10,12, &
|
||||
10,11 &
|
||||
],shape(lattice_FCC_TWINNUCLEATIONSLIPPAIR))
|
||||
],shape(lattice_CF_TWINNUCLEATIONSLIPPAIR))
|
||||
|
||||
real(pReal), dimension(3+3,FCC_NCLEAVAGE), parameter :: &
|
||||
FCC_SYSTEMCLEAVAGE = reshape(real([&
|
||||
real(pReal), dimension(3+3,CF_NCLEAVAGE), parameter :: &
|
||||
CF_SYSTEMCLEAVAGE = reshape(real([&
|
||||
! <001>{001} systems
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
1, 0, 0, 0, 0, 1 &
|
||||
],pReal),shape(FCC_SYSTEMCLEAVAGE)) !< fcc cleavage systems
|
||||
],pReal),shape(CF_SYSTEMCLEAVAGE)) !< cF cleavage systems
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! body centered cubic (cI)
|
||||
integer, dimension(*), parameter :: &
|
||||
BCC_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for bcc
|
||||
! cI: body centered cubic (bcc)
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
BCC_NTWINSYSTEM = [12] !< # of twin systems per family for bcc
|
||||
CI_NSLIPSYSTEM = [12, 12, 24] !< # of slip systems per family for cI
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
BCC_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for bcc
|
||||
CI_NTWINSYSTEM = [12] !< # of twin systems per family for cI
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
CI_NCLEAVAGESYSTEM = [3] !< # of cleavage systems per family for cI
|
||||
|
||||
integer, parameter :: &
|
||||
BCC_NSLIP = sum(BCC_NSLIPSYSTEM), & !< total # of slip systems for bcc
|
||||
BCC_NTWIN = sum(BCC_NTWINSYSTEM), & !< total # of twin systems for bcc
|
||||
BCC_NCLEAVAGE = sum(BCC_NCLEAVAGESYSTEM) !< total # of cleavage systems for bcc
|
||||
CI_NSLIP = sum(CI_NSLIPSYSTEM), & !< total # of slip systems for cI
|
||||
CI_NTWIN = sum(CI_NTWINSYSTEM), & !< total # of twin systems for cI
|
||||
CI_NCLEAVAGE = sum(CI_NCLEAVAGESYSTEM) !< total # of cleavage systems for cI
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NSLIP), parameter :: &
|
||||
BCC_SYSTEMSLIP = reshape(real([&
|
||||
real(pReal), dimension(3+3,CI_NSLIP), parameter :: &
|
||||
CI_SYSTEMSLIP = reshape(real([&
|
||||
! <111>{110} systems
|
||||
1,-1, 1, 0, 1, 1, & ! D1
|
||||
-1,-1, 1, 0, 1, 1, & ! C1
|
||||
|
|
@ -170,10 +172,10 @@ module lattice
|
|||
1, 1, 1, -3, 2, 1, &
|
||||
1, 1,-1, 3,-2, 1, &
|
||||
1,-1, 1, 3, 2,-1 &
|
||||
],pReal),shape(BCC_SYSTEMSLIP)) !< bcc slip systems
|
||||
],pReal),shape(CI_SYSTEMSLIP)) !< cI slip systems
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NTWIN), parameter :: &
|
||||
BCC_SYSTEMTWIN = reshape(real([&
|
||||
real(pReal), dimension(3+3,CI_NTWIN), parameter :: &
|
||||
CI_SYSTEMTWIN = reshape(real([&
|
||||
! <111>{112} systems
|
||||
-1, 1, 1, 2, 1, 1, &
|
||||
1, 1, 1, -2, 1, 1, &
|
||||
|
|
@ -187,30 +189,31 @@ module lattice
|
|||
1,-1, 1, -1, 1, 2, &
|
||||
-1, 1, 1, 1,-1, 2, &
|
||||
1, 1, 1, 1, 1,-2 &
|
||||
],pReal),shape(BCC_SYSTEMTWIN)) !< bcc twin systems
|
||||
],pReal),shape(CI_SYSTEMTWIN)) !< cI twin systems
|
||||
|
||||
real(pReal), dimension(3+3,BCC_NCLEAVAGE), parameter :: &
|
||||
BCC_SYSTEMCLEAVAGE = reshape(real([&
|
||||
real(pReal), dimension(3+3,CI_NCLEAVAGE), parameter :: &
|
||||
CI_SYSTEMCLEAVAGE = reshape(real([&
|
||||
! <001>{001} systems
|
||||
0, 1, 0, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
1, 0, 0, 0, 0, 1 &
|
||||
],pReal),shape(BCC_SYSTEMCLEAVAGE)) !< bcc cleavage systems
|
||||
],pReal),shape(CI_SYSTEMCLEAVAGE)) !< cI cleavage systems
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! hexagonal (hP)
|
||||
integer, dimension(*), parameter :: &
|
||||
HEX_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hex
|
||||
! hP: hexagonal [close packed] (hex, hcp)
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
HEX_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hex
|
||||
HP_NSLIPSYSTEM = [3, 3, 6, 12, 6] !< # of slip systems per family for hP
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
HP_NTWINSYSTEM = [6, 6, 6, 6] !< # of slip systems per family for hP
|
||||
|
||||
integer, parameter :: &
|
||||
HEX_NSLIP = sum(HEX_NSLIPSYSTEM), & !< total # of slip systems for hex
|
||||
HEX_NTWIN = sum(HEX_NTWINSYSTEM) !< total # of twin systems for hex
|
||||
HP_NSLIP = sum(HP_NSLIPSYSTEM), & !< total # of slip systems for hP
|
||||
HP_NTWIN = sum(HP_NTWINSYSTEM) !< total # of twin systems for hP
|
||||
|
||||
real(pReal), dimension(4+4,HEX_NSLIP), parameter :: &
|
||||
HEX_SYSTEMSLIP = reshape(real([&
|
||||
real(pReal), dimension(4+4,HP_NSLIP), parameter :: &
|
||||
HP_SYSTEMSLIP = reshape(real([&
|
||||
! <-1-1.0>{00.1}/basal systems (independent of c/a-ratio)
|
||||
2, -1, -1, 0, 0, 0, 0, 1, &
|
||||
-1, 2, -1, 0, 0, 0, 0, 1, &
|
||||
|
|
@ -246,10 +249,10 @@ module lattice
|
|||
1, 1, -2, 3, -1, -1, 2, 2, &
|
||||
-1, 2, -1, 3, 1, -2, 1, 2, &
|
||||
-2, 1, 1, 3, 2, -1, -1, 2 &
|
||||
],pReal),shape(HEX_SYSTEMSLIP)) !< hex slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
],pReal),shape(HP_SYSTEMSLIP)) !< hP slip systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
|
||||
real(pReal), dimension(4+4,HEX_NTWIN), parameter :: &
|
||||
HEX_SYSTEMTWIN = reshape(real([&
|
||||
real(pReal), dimension(4+4,HP_NTWIN), parameter :: &
|
||||
HP_SYSTEMTWIN = reshape(real([&
|
||||
! <-10.1>{10.2} systems, shear = (3-(c/a)^2)/(sqrt(3) c/a)
|
||||
! tension in Co, Mg, Zr, Ti, and Be; compression in Cd and Zn
|
||||
-1, 0, 1, 1, 1, 0, -1, 2, & !
|
||||
|
|
@ -282,18 +285,19 @@ module lattice
|
|||
-1, -1, 2, -3, -1, -1, 2, 2, &
|
||||
1, -2, 1, -3, 1, -2, 1, 2, &
|
||||
2, -1, -1, -3, 2, -1, -1, 2 &
|
||||
],pReal),shape(HEX_SYSTEMTWIN)) !< hex twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
],pReal),shape(HP_SYSTEMTWIN)) !< hP twin systems, sorted by P. Eisenlohr CCW around <c> starting next to a_1 axis
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! body centered tetragonal (tI)
|
||||
! tI: body centered tetragonal (bct)
|
||||
|
||||
integer, dimension(*), parameter :: &
|
||||
BCT_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for bct
|
||||
TI_NSLIPSYSTEM = [2, 2, 2, 4, 2, 4, 2, 2, 4, 8, 4, 8, 8 ] !< # of slip systems per family for tI
|
||||
|
||||
integer, parameter :: &
|
||||
BCT_NSLIP = sum(BCT_NSLIPSYSTEM) !< total # of slip systems for bct
|
||||
TI_NSLIP = sum(TI_NSLIPSYSTEM) !< total # of slip systems for tI
|
||||
|
||||
real(pReal), dimension(3+3,BCT_NSLIP), parameter :: &
|
||||
BCT_SYSTEMSLIP = reshape(real([&
|
||||
real(pReal), dimension(3+3,TI_NSLIP), parameter :: &
|
||||
TI_SYSTEMSLIP = reshape(real([&
|
||||
! {100)<001] systems
|
||||
0, 0, 1, 1, 0, 0, &
|
||||
0, 0, 1, 0, 1, 0, &
|
||||
|
|
@ -359,7 +363,7 @@ module lattice
|
|||
1,-1, 1, -2,-1, 1, &
|
||||
-1, 1, 1, -1,-2, 1, &
|
||||
1, 1, 1, 1,-2, 1 &
|
||||
],pReal),shape(BCT_SYSTEMSLIP)) !< bct slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
|
||||
],pReal),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
|
||||
|
||||
|
||||
interface lattice_forestProjection_edge
|
||||
|
|
@ -428,8 +432,8 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
f, & !< index of my family
|
||||
s !< index of my system in current family
|
||||
|
||||
integer, dimension(HEX_NTWIN), parameter :: &
|
||||
HEX_SHEARTWIN = reshape( [&
|
||||
integer, dimension(HP_NTWIN), parameter :: &
|
||||
HP_SHEARTWIN = reshape( [&
|
||||
1, & ! <-10.1>{10.2}
|
||||
1, &
|
||||
1, &
|
||||
|
|
@ -454,7 +458,7 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
4, &
|
||||
4, &
|
||||
4 &
|
||||
],[HEX_NTWIN]) ! indicator to formulas below
|
||||
],[HP_NTWIN]) !< indicator to formulas below
|
||||
|
||||
a = 0
|
||||
myFamilies: do f = 1,size(Ntwin,1)
|
||||
|
|
@ -466,8 +470,8 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
case('hP')
|
||||
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
|
||||
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
|
||||
p = sum(HEX_NTWINSYSTEM(1:f-1))+s
|
||||
select case(HEX_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
|
||||
p = sum(HP_NTWINSYSTEM(1:f-1))+s
|
||||
select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
|
||||
case (1) ! <-10.1>{10.2}
|
||||
characteristicShear(a) = (3.0_pReal-cOverA**2)/sqrt(3.0_pReal)/CoverA
|
||||
case (2) ! <11.6>{-1-1.1}
|
||||
|
|
@ -504,13 +508,13 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,FCC_NSLIPSYSTEM,FCC_SYSTEMTWIN,&
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,CF_NSLIPSYSTEM,CF_SYSTEMTWIN,&
|
||||
lattice,0.0_pReal)
|
||||
case('cI')
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,BCC_NSLIPSYSTEM,BCC_SYSTEMTWIN,&
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,CI_NSLIPSYSTEM,CI_SYSTEMTWIN,&
|
||||
lattice,0.0_pReal)
|
||||
case('hP')
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,HEX_NSLIPSYSTEM,HEX_SYSTEMTWIN,&
|
||||
coordinateSystem = buildCoordinateSystem(Ntwin,HP_NSLIPSYSTEM,HP_SYSTEMTWIN,&
|
||||
lattice,cOverA)
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(lattice))
|
||||
|
|
@ -528,12 +532,12 @@ end function lattice_C66_twin
|
|||
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
||||
cOverA_trans,a_fcc,a_bcc)
|
||||
cOverA_trans,a_cF,a_cI)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
real(pReal), dimension(6,6), intent(in) :: C_parent66
|
||||
real(pReal), optional, intent(in) :: cOverA_trans, a_fcc, a_bcc
|
||||
real(pReal), optional, intent(in) :: cOverA_trans, a_cF, a_cI
|
||||
real(pReal), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
|
||||
|
||||
real(pReal), dimension(6,6) :: C_bar66, C_target_unrotated66
|
||||
|
|
@ -562,8 +566,8 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
C_target_unrotated66(3,3) = C_bar66(3,3)
|
||||
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pReal*(C_bar66(1,1) - C_bar66(1,2)))
|
||||
C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP')
|
||||
elseif (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then
|
||||
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
|
||||
elseif (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pReal .or. a_cF <= 0.0_pReal) &
|
||||
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target))
|
||||
C_target_unrotated66 = C_parent66
|
||||
else
|
||||
|
|
@ -575,7 +579,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
call IO_error(135,el=i,ext_msg='matrix diagonal "el"ement in transformation')
|
||||
enddo
|
||||
|
||||
call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_fcc,a_bcc)
|
||||
call buildTransformationSystem(Q,S,Ntrans,cOverA_trans,a_cF,a_cI)
|
||||
|
||||
do i = 1,sum(Ntrans)
|
||||
call R%fromMatrix(Q(1:3,1:3,i))
|
||||
|
|
@ -586,7 +590,7 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Non-schmid projections for bcc with up to 6 coefficients
|
||||
!> @brief Non-schmid projections for cI with up to 6 coefficients
|
||||
! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
|
||||
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -605,7 +609,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
|
|||
|
||||
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
|
||||
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,BCC_NSLIPSYSTEM,BCC_SYSTEMSLIP,'cI',0.0_pReal)
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,CI_NSLIPSYSTEM,CI_SYSTEMSLIP,'cI',0.0_pReal)
|
||||
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pReal) ! convert unidirectional coordinate system
|
||||
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pReal) ! Schmid contribution
|
||||
|
||||
|
|
@ -636,8 +640,8 @@ end function lattice_nonSchmidMatrix
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip-slip interaction matrix
|
||||
!> @details only active slip systems are considered
|
||||
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (fcc: Tab S4-1, bcc: Tab S5-1)
|
||||
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hex: Tab 3b)
|
||||
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1)
|
||||
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
|
|
@ -650,8 +654,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
|
||||
integer, dimension(FCC_NSLIP,FCC_NSLIP), parameter :: &
|
||||
FCC_INTERACTIONSLIPSLIP = reshape( [&
|
||||
integer, dimension(CF_NSLIP,CF_NSLIP), parameter :: &
|
||||
CF_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1, 2, 2, 4, 7, 5, 3, 5, 5, 4, 6, 7, 10,11,10,11,12,13, & ! -----> acting (forest)
|
||||
2, 1, 2, 7, 4, 5, 6, 4, 7, 5, 3, 5, 10,11,12,13,10,11, & ! |
|
||||
2, 2, 1, 5, 5, 3, 6, 7, 4, 7, 6, 4, 12,13,10,11,10,11, & ! |
|
||||
|
|
@ -671,7 +675,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
11,13,11,10,12,10,10,12,10,11,13,11, 9, 9, 8, 1, 9, 9, &
|
||||
12,10,10,13,11,11,12,10,10,13,11,11, 9, 9, 9, 9, 1, 8, &
|
||||
13,11,11,12,10,10,13,11,11,12,10,10, 9, 9, 9, 9, 8, 1 &
|
||||
],shape(FCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for fcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
],shape(CF_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cF / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
!< 1: self interaction --> alpha 0
|
||||
!< 2: coplanar interaction --> alpha copla
|
||||
!< 3: collinear interaction --> alpha coli
|
||||
|
|
@ -686,8 +690,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
!<12: crossing btw one {110} and one {111} plane
|
||||
!<13: collinear btw one {110} and one {111} plane
|
||||
|
||||
integer, dimension(BCC_NSLIP,BCC_NSLIP), parameter :: &
|
||||
BCC_INTERACTIONSLIPSLIP = reshape( [&
|
||||
integer, dimension(CI_NSLIP,CI_NSLIP), parameter :: &
|
||||
CI_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1, 3, 6, 6, 7, 5, 4, 2, 4, 2, 7, 5, 18,18,11, 8, 9,13,17,14,13, 9,17,14, 28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,28,28,28,28,25,28,28,28,25, &! -----> acting (forest)
|
||||
3, 1, 6, 6, 4, 2, 7, 5, 7, 5, 4, 2, 18,18, 8,11,13, 9,14,17, 9,13,14,17, 25,28,28,28,28,25,28,28,25,28,28,28,28,25,28,28,28,28,25,28,28,28,25,28, &! |
|
||||
6, 6, 1, 3, 5, 7, 2, 4, 5, 7, 2, 4, 11, 8,18,18,17,14, 9,13,17,14,13, 9, 28,28,28,25,28,28,25,28,28,28,28,25,28,28,25,28,28,25,28,28,28,25,28,28, &! |
|
||||
|
|
@ -738,7 +742,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
28,28,25,28,28,28,25,28,28,28,25,28, 28,26,28,28,28,28,26,28,28,28,28,26, 28,28,28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,27,28,28,28, 1,28,28, &
|
||||
28,25,28,28,28,25,28,28,28,28,28,25, 28,28,26,28,28,26,28,28,26,28,28,28, 27,28,28,28,28,27,28,28,27,28,28,28,28,27,28,28,28,28,27,28,28,28, 1,28, &
|
||||
25,28,28,28,28,28,28,25,28,25,28,28, 28,28,28,26,26,28,28,28,28,26,28,28, 28,27,28,28,27,28,28,28,28,27,28,28,27,28,28,28,28,28,28,27,28,28,28, 1 &
|
||||
],shape(BCC_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for bcc / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
],shape(CI_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for cI / Madec 2017 (https://doi.org/10.1016/j.actamat.2016.12.040)
|
||||
!< 1: self interaction --> alpha 0
|
||||
!< 2: collinear interaction --> alpha 1
|
||||
!< 3: coplanar interaction --> alpha 2
|
||||
|
|
@ -751,8 +755,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
!< 27: {123}-{123} collinear
|
||||
!< 28: other interaction
|
||||
|
||||
integer, dimension(HEX_NSLIP,HEX_NSLIP), parameter :: &
|
||||
HEX_INTERACTIONSLIPSLIP = reshape( [&
|
||||
integer, dimension(HP_NSLIP,HP_NSLIP), parameter :: &
|
||||
HP_INTERACTIONSLIPSLIP = reshape( [&
|
||||
! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
|
||||
1, 2, 2, 3, 4, 4, 9,10, 9, 9,10, 9, 20,21,22,22,21,20,20,21,22,22,21,20, 47,47,48,47,47,48, & ! -----> acting (forest)
|
||||
2, 1, 2, 4, 3, 4, 10, 9, 9,10, 9, 9, 22,22,21,20,20,21,22,22,21,20,20,21, 47,48,47,47,48,47, & ! | basal
|
||||
|
|
@ -788,7 +792,7 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
68,68,69, 66,66,67, 64,64,65,64,64,65, 60,63,63,60,62,62,60,61,61,60,62,62, 59,58,58,57,58,58, & ! 2. pyr<c+a>
|
||||
68,69,68, 66,67,66, 65,64,64,65,64,64, 62,62,60,63,63,60,62,62,60,61,61,60, 58,59,58,58,57,58, &
|
||||
69,68,68, 67,66,66, 64,65,64,64,65,64, 61,60,62,62,60,63,63,60,62,62,60,61, 58,58,59,58,58,57 &
|
||||
],shape(HEX_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hex (onion peel naming scheme)
|
||||
],shape(HP_INTERACTIONSLIPSLIP)) !< Slip-slip interaction types for hP (onion peel naming scheme)
|
||||
!< 10.1016/j.ijplas.2014.06.010 table 3
|
||||
!< 10.1080/14786435.2012.699689 table 2 and 3
|
||||
!< index & label & description
|
||||
|
|
@ -862,8 +866,8 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
!< 68 & 12 & 2. order pyramidal <c+a>/basal non-collinear
|
||||
!< 69 & 11 & 2. order pyramidal <c+a>/basal semi-collinear
|
||||
|
||||
integer, dimension(BCT_NSLIP,BCT_NSLIP), parameter :: &
|
||||
BCT_INTERACTIONSLIPSLIP = reshape( [&
|
||||
integer, dimension(TI_NSLIP,TI_NSLIP), parameter :: &
|
||||
TI_INTERACTIONSLIPSLIP = reshape( [&
|
||||
1, 2, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! -----> acting
|
||||
2, 1, 3, 3, 7, 7, 13, 13, 13, 13, 21, 21, 31, 31, 31, 31, 43, 43, 57, 57, 73, 73, 73, 73, 91, 91, 91, 91, 91, 91, 91, 91, 111, 111, 111, 111, 133,133,133,133,133,133,133,133, 157,157,157,157,157,157,157,157, & ! |
|
||||
! |
|
||||
|
|
@ -928,22 +932,22 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,169,170,170, &
|
||||
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,169,170, &
|
||||
182,182, 181,181, 180,180, 179,179,179,179, 178,178, 177,177,177,177, 176,176, 175,175, 174,174,174,174, 173,173,173,173,173,173,173,173, 172, 172, 172, 172, 171,171,171,171,171,171,171,171, 169,170,170,170,170,170,170,169 &
|
||||
],shape(BCT_INTERACTIONSLIPSLIP))
|
||||
],shape(TI_INTERACTIONSLIPSLIP))
|
||||
|
||||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
interactionTypes = FCC_INTERACTIONSLIPSLIP
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
interactionTypes = CF_INTERACTIONSLIPSLIP
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
case('cI')
|
||||
interactionTypes = BCC_INTERACTIONSLIPSLIP
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
interactionTypes = CI_INTERACTIONSLIPSLIP
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
case('hP')
|
||||
interactionTypes = HEX_INTERACTIONSLIPSLIP
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
interactionTypes = HP_INTERACTIONSLIPSLIP
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
case('tI')
|
||||
interactionTypes = BCT_INTERACTIONSLIPSLIP
|
||||
NslipMax = BCT_NSLIPSYSTEM
|
||||
interactionTypes = TI_INTERACTIONSLIPSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -967,8 +971,8 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
integer, dimension(:), allocatable :: NtwinMax
|
||||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
integer, dimension(FCC_NTWIN,FCC_NTWIN), parameter :: &
|
||||
FCC_INTERACTIONTWINTWIN = reshape( [&
|
||||
integer, dimension(CF_NTWIN,CF_NTWIN), parameter :: &
|
||||
CF_INTERACTIONTWINTWIN = reshape( [&
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
|
||||
|
|
@ -981,10 +985,10 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
2,2,2,2,2,2,2,2,2,1,1,1, &
|
||||
2,2,2,2,2,2,2,2,2,1,1,1, &
|
||||
2,2,2,2,2,2,2,2,2,1,1,1 &
|
||||
],shape(FCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for fcc
|
||||
],shape(CF_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cF
|
||||
|
||||
integer, dimension(BCC_NTWIN,BCC_NTWIN), parameter :: &
|
||||
BCC_INTERACTIONTWINTWIN = reshape( [&
|
||||
integer, dimension(CI_NTWIN,CI_NTWIN), parameter :: &
|
||||
CI_INTERACTIONTWINTWIN = reshape( [&
|
||||
1,3,3,3,3,3,3,2,3,3,2,3, & ! -----> acting
|
||||
3,1,3,3,3,3,2,3,3,3,3,2, & ! |
|
||||
3,3,1,3,3,2,3,3,2,3,3,3, & ! |
|
||||
|
|
@ -997,12 +1001,12 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
3,3,3,2,2,3,3,3,3,1,3,3, &
|
||||
2,3,3,3,3,3,3,2,3,3,1,3, &
|
||||
3,2,3,3,3,3,2,3,3,3,3,1 &
|
||||
],shape(BCC_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for bcc
|
||||
],shape(CI_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for cI
|
||||
!< 1: self interaction
|
||||
!< 2: collinear interaction
|
||||
!< 3: other interaction
|
||||
integer, dimension(HEX_NTWIN,HEX_NTWIN), parameter :: &
|
||||
HEX_INTERACTIONTWINTWIN = reshape( [&
|
||||
integer, dimension(HP_NTWIN,HP_NTWIN), parameter :: &
|
||||
HP_INTERACTIONTWINTWIN = reshape( [&
|
||||
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
|
||||
1, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! -----> acting
|
||||
2, 1, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 7, 7, 7, 7, 7, 7, 13,13,13,13,13,13, & ! |
|
||||
|
|
@ -1031,18 +1035,18 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,16,17,17, & ! <11.-3>{11.2}
|
||||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,16,17, &
|
||||
20,20,20,20,20,20, 19,19,19,19,19,19, 18,18,18,18,18,18, 17,17,17,17,17,16 &
|
||||
],shape(HEX_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hex
|
||||
],shape(HP_INTERACTIONTWINTWIN)) !< Twin-twin interaction types for hP
|
||||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
interactionTypes = FCC_INTERACTIONTWINTWIN
|
||||
NtwinMax = FCC_NTWINSYSTEM
|
||||
interactionTypes = CF_INTERACTIONTWINTWIN
|
||||
NtwinMax = CF_NTWINSYSTEM
|
||||
case('cI')
|
||||
interactionTypes = BCC_INTERACTIONTWINTWIN
|
||||
NtwinMax = BCC_NTWINSYSTEM
|
||||
interactionTypes = CI_INTERACTIONTWINTWIN
|
||||
NtwinMax = CI_NTWINSYSTEM
|
||||
case('hP')
|
||||
interactionTypes = HEX_INTERACTIONTWINTWIN
|
||||
NtwinMax = HEX_NTWINSYSTEM
|
||||
interactionTypes = HP_INTERACTIONTWINTWIN
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1066,8 +1070,8 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
|
|||
integer, dimension(:), allocatable :: NtransMax
|
||||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
integer, dimension(FCC_NTRANS,FCC_NTRANS), parameter :: &
|
||||
FCC_INTERACTIONTRANSTRANS = reshape( [&
|
||||
integer, dimension(CF_NTRANS,CF_NTRANS), parameter :: &
|
||||
CF_INTERACTIONTRANSTRANS = reshape( [&
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! -----> acting
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
|
||||
1,1,1,2,2,2,2,2,2,2,2,2, & ! |
|
||||
|
|
@ -1080,11 +1084,11 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
|
|||
2,2,2,2,2,2,2,2,2,1,1,1, &
|
||||
2,2,2,2,2,2,2,2,2,1,1,1, &
|
||||
2,2,2,2,2,2,2,2,2,1,1,1 &
|
||||
],shape(FCC_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for fcc
|
||||
],shape(CF_INTERACTIONTRANSTRANS)) !< Trans-trans interaction types for cF
|
||||
|
||||
if (lattice == 'cF') then
|
||||
interactionTypes = FCC_INTERACTIONTRANSTRANS
|
||||
NtransMax = FCC_NTRANSSYSTEM
|
||||
interactionTypes = CF_INTERACTIONTRANSTRANS
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
else
|
||||
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(lattice))
|
||||
end if
|
||||
|
|
@ -1110,8 +1114,8 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
NtwinMax
|
||||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
integer, dimension(FCC_NTWIN,FCC_NSLIP), parameter :: &
|
||||
FCC_INTERACTIONSLIPTWIN = reshape( [&
|
||||
integer, dimension(CF_NTWIN,CF_NSLIP), parameter :: &
|
||||
CF_INTERACTIONSLIPTWIN = reshape( [&
|
||||
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> twin (acting)
|
||||
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
|
||||
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
|
||||
|
|
@ -1131,12 +1135,12 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4 &
|
||||
],shape(FCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for fcc
|
||||
],shape(CF_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cF
|
||||
!< 1: coplanar interaction
|
||||
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
|
||||
!< 3: other interaction
|
||||
integer, dimension(BCC_NTWIN,BCC_NSLIP), parameter :: &
|
||||
BCC_INTERACTIONSLIPTWIN = reshape( [&
|
||||
integer, dimension(CI_NTWIN,CI_NSLIP), parameter :: &
|
||||
CI_INTERACTIONSLIPTWIN = reshape( [&
|
||||
3,3,3,2,2,3,3,3,3,2,3,3, & ! -----> twin (acting)
|
||||
3,3,2,3,3,2,3,3,2,3,3,3, & ! |
|
||||
3,2,3,3,3,3,2,3,3,3,3,2, & ! |
|
||||
|
|
@ -1187,14 +1191,14 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4 &
|
||||
],shape(BCC_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for bcc
|
||||
],shape(CI_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for cI
|
||||
!< 1: coplanar interaction
|
||||
!< 2: screw trace between slip system and twin habit plane (easy cross slip)
|
||||
!< 3: other interaction
|
||||
!< 4: other interaction with slip family {123}
|
||||
|
||||
integer, dimension(HEX_NTWIN,HEX_NSLIP), parameter :: &
|
||||
HEX_INTERACTIONSLIPTWIN = reshape( [&
|
||||
integer, dimension(HP_NTWIN,HP_NSLIP), parameter :: &
|
||||
HP_INTERACTIONSLIPTWIN = reshape( [&
|
||||
! <-10.1>{10.2} <11.6>{-1-1.1} <10.-2>{10.1} <11.-3>{11.2}
|
||||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! ----> twin (acting)
|
||||
1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 2, 2, 3, 3, 3, 3, 3, 3, 4, 4, 4, 4, 4, 4, & ! | basal
|
||||
|
|
@ -1230,21 +1234,21 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, & ! 2. pyr<c+a>
|
||||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20, &
|
||||
17,17,17,17,17,17, 18,18,18,18,18,18, 19,19,19,19,19,19, 20,20,20,20,20,20 &
|
||||
],shape(HEX_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hex
|
||||
],shape(HP_INTERACTIONSLIPTWIN)) !< Slip-twin interaction types for hP
|
||||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
interactionTypes = FCC_INTERACTIONSLIPTWIN
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
NtwinMax = FCC_NTWINSYSTEM
|
||||
interactionTypes = CF_INTERACTIONSLIPTWIN
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
NtwinMax = CF_NTWINSYSTEM
|
||||
case('cI')
|
||||
interactionTypes = BCC_INTERACTIONSLIPTWIN
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
NtwinMax = BCC_NTWINSYSTEM
|
||||
interactionTypes = CI_INTERACTIONSLIPTWIN
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
NtwinMax = CI_NTWINSYSTEM
|
||||
case('hP')
|
||||
interactionTypes = HEX_INTERACTIONSLIPTWIN
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
NtwinMax = HEX_NTWINSYSTEM
|
||||
interactionTypes = HP_INTERACTIONSLIPTWIN
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1270,8 +1274,8 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
|
|||
NtransMax
|
||||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
integer, dimension(FCC_NTRANS,FCC_NSLIP), parameter :: &
|
||||
FCC_INTERACTIONSLIPTRANS = reshape( [&
|
||||
integer, dimension(CF_NTRANS,CF_NSLIP), parameter :: &
|
||||
CF_INTERACTIONSLIPTRANS = reshape( [&
|
||||
1,1,1,3,3,3,2,2,2,3,3,3, & ! -----> trans (acting)
|
||||
1,1,1,3,3,3,3,3,3,2,2,2, & ! |
|
||||
1,1,1,2,2,2,3,3,3,3,3,3, & ! |
|
||||
|
|
@ -1291,13 +1295,13 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
|
|||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4, &
|
||||
4,4,4,4,4,4,4,4,4,4,4,4 &
|
||||
],shape(FCC_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for fcc
|
||||
],shape(CF_INTERACTIONSLIPTRANS)) !< Slip-trans interaction types for cF
|
||||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
interactionTypes = FCC_INTERACTIONSLIPTRANS
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
NtransMax = FCC_NTRANSSYSTEM
|
||||
interactionTypes = CF_INTERACTIONSLIPTRANS
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1323,14 +1327,14 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
|
|||
NslipMax
|
||||
integer, dimension(:,:), allocatable :: interactionTypes
|
||||
|
||||
integer, dimension(FCC_NSLIP,FCC_NTWIN), parameter :: &
|
||||
FCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for fcc
|
||||
integer, dimension(CF_NSLIP,CF_NTWIN), parameter :: &
|
||||
CF_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cF
|
||||
|
||||
integer, dimension(BCC_NSLIP,BCC_NTWIN), parameter :: &
|
||||
BCC_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for bcc
|
||||
integer, dimension(CI_NSLIP,CI_NTWIN), parameter :: &
|
||||
CI_INTERACTIONTWINSLIP = 1 !< Twin-slip interaction types for cI
|
||||
|
||||
integer, dimension(HEX_NSLIP,HEX_NTWIN), parameter :: &
|
||||
HEX_INTERACTIONTWINSLIP = reshape( [&
|
||||
integer, dimension(HP_NSLIP,HP_NTWIN), parameter :: &
|
||||
HP_INTERACTIONTWINSLIP = reshape( [&
|
||||
! basal prism 1. pyr<a> 1. pyr<c+a> 2. pyr<c+a>
|
||||
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! ----> slip (acting)
|
||||
1, 1, 1, 5, 5, 5, 9, 9, 9, 9, 9, 9, 13,13,13,13,13,13,13,13,13,13,13,13, 17,17,17,17,17,17, & ! |
|
||||
|
|
@ -1359,21 +1363,21 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
|
|||
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, & ! <11.-3>{11.2}
|
||||
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20, &
|
||||
4, 4, 4, 8, 8, 8, 12,12,12,12,12,12, 16,16,16,16,16,16,16,16,16,16,16,16, 20,20,20,20,20,20 &
|
||||
],shape(HEX_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hex
|
||||
],shape(HP_INTERACTIONTWINSLIP)) !< Twin-slip interaction types for hP
|
||||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
interactionTypes = FCC_INTERACTIONTWINSLIP
|
||||
NtwinMax = FCC_NTWINSYSTEM
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
interactionTypes = CF_INTERACTIONTWINSLIP
|
||||
NtwinMax = CF_NTWINSYSTEM
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
case('cI')
|
||||
interactionTypes = BCC_INTERACTIONTWINSLIP
|
||||
NtwinMax = BCC_NTWINSYSTEM
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
interactionTypes = CI_INTERACTIONTWINSLIP
|
||||
NtwinMax = CI_NTWINSYSTEM
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
case('hP')
|
||||
interactionTypes = HEX_INTERACTIONTWINSLIP
|
||||
NtwinMax = HEX_NTWINSYSTEM
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
interactionTypes = HP_INTERACTIONTWINSLIP
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1401,17 +1405,17 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
slipSystems = FCC_SYSTEMSLIP
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
slipSystems = CF_SYSTEMSLIP
|
||||
case('cI')
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
slipSystems = BCC_SYSTEMSLIP
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
slipSystems = CI_SYSTEMSLIP
|
||||
case('hP')
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
slipSystems = HEX_SYSTEMSLIP
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
slipSystems = HP_SYSTEMSLIP
|
||||
case('tI')
|
||||
NslipMax = BCT_NSLIPSYSTEM
|
||||
slipSystems = BCT_SYSTEMSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
allocate(NslipMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(lattice))
|
||||
|
|
@ -1451,14 +1455,14 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NtwinMax = FCC_NTWINSYSTEM
|
||||
twinSystems = FCC_SYSTEMTWIN
|
||||
NtwinMax = CF_NTWINSYSTEM
|
||||
twinSystems = CF_SYSTEMTWIN
|
||||
case('cI')
|
||||
NtwinMax = BCC_NTWINSYSTEM
|
||||
twinSystems = BCC_SYSTEMTWIN
|
||||
NtwinMax = CI_NTWINSYSTEM
|
||||
twinSystems = CI_SYSTEMTWIN
|
||||
case('hP')
|
||||
NtwinMax = HEX_NTWINSYSTEM
|
||||
twinSystems = HEX_SYSTEMTWIN
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
allocate(NtwinMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(lattice))
|
||||
|
|
@ -1484,11 +1488,11 @@ end function lattice_SchmidMatrix_twin
|
|||
!> @brief Schmid matrix for transformation
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_fcc,a_bcc) result(SchmidMatrix)
|
||||
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=2), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
real(pReal), optional, intent(in) :: cOverA, a_bcc, a_fcc
|
||||
real(pReal), optional, intent(in) :: cOverA, a_cI, a_cF
|
||||
real(pReal), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
|
||||
|
||||
real(pReal), dimension(3,3,sum(Ntrans)) :: devNull
|
||||
|
|
@ -1498,10 +1502,10 @@ function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_fcc,a_bcc) re
|
|||
if (cOverA < 1.0_pReal .or. cOverA > 2.0_pReal) &
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
|
||||
else if (lattice_target == 'cI' .and. present(a_fcc) .and. present(a_bcc)) then
|
||||
if (a_bcc <= 0.0_pReal .or. a_fcc <= 0.0_pReal) &
|
||||
else if (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pReal .or. a_cF <= 0.0_pReal) &
|
||||
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_fcc=a_fcc,a_bcc=a_bcc)
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI)
|
||||
else
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
end if
|
||||
|
|
@ -1527,11 +1531,11 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NcleavageMax = FCC_NCLEAVAGESYSTEM
|
||||
cleavageSystems = FCC_SYSTEMCLEAVAGE
|
||||
NcleavageMax = CF_NCLEAVAGESYSTEM
|
||||
cleavageSystems = CF_SYSTEMCLEAVAGE
|
||||
case('cI')
|
||||
NcleavageMax = BCC_NCLEAVAGESYSTEM
|
||||
cleavageSystems = BCC_SYSTEMCLEAVAGE
|
||||
NcleavageMax = CI_NCLEAVAGESYSTEM
|
||||
cleavageSystems = CI_SYSTEMCLEAVAGE
|
||||
case default
|
||||
allocate(NcleavageMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(lattice))
|
||||
|
|
@ -1623,17 +1627,17 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
slipSystems = FCC_SYSTEMSLIP
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
slipSystems = CF_SYSTEMSLIP
|
||||
case('cI')
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
slipSystems = BCC_SYSTEMSLIP
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
slipSystems = CI_SYSTEMSLIP
|
||||
case('hP')
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
slipSystems = HEX_SYSTEMSLIP
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
slipSystems = HP_SYSTEMSLIP
|
||||
case('tI')
|
||||
NslipMax = BCT_NSLIPSYSTEM
|
||||
slipSystems = BCT_SYSTEMSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1737,14 +1741,14 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NtwinMax = FCC_NTWINSYSTEM
|
||||
twinSystems = FCC_SYSTEMTWIN
|
||||
NtwinMax = CF_NTWINSYSTEM
|
||||
twinSystems = CF_SYSTEMTWIN
|
||||
case('cI')
|
||||
NtwinMax = BCC_NTWINSYSTEM
|
||||
twinSystems = BCC_SYSTEMTWIN
|
||||
NtwinMax = CI_NTWINSYSTEM
|
||||
twinSystems = CI_SYSTEMTWIN
|
||||
case('hP')
|
||||
NtwinMax = HEX_NTWINSYSTEM
|
||||
twinSystems = HEX_SYSTEMTWIN
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(lattice))
|
||||
end select
|
||||
|
|
@ -1823,17 +1827,17 @@ function coordinateSystem_slip(Nslip,lattice,cOverA) result(coordinateSystem)
|
|||
|
||||
select case(lattice)
|
||||
case('cF')
|
||||
NslipMax = FCC_NSLIPSYSTEM
|
||||
slipSystems = FCC_SYSTEMSLIP
|
||||
NslipMax = CF_NSLIPSYSTEM
|
||||
slipSystems = CF_SYSTEMSLIP
|
||||
case('cI')
|
||||
NslipMax = BCC_NSLIPSYSTEM
|
||||
slipSystems = BCC_SYSTEMSLIP
|
||||
NslipMax = CI_NSLIPSYSTEM
|
||||
slipSystems = CI_SYSTEMSLIP
|
||||
case('hP')
|
||||
NslipMax = HEX_NSLIPSYSTEM
|
||||
slipSystems = HEX_SYSTEMSLIP
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
slipSystems = HP_SYSTEMSLIP
|
||||
case('tI')
|
||||
NslipMax = BCT_NSLIPSYSTEM
|
||||
slipSystems = BCT_SYSTEMSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
allocate(NslipMax(0))
|
||||
call IO_error(137,ext_msg='coordinateSystem_slip: '//trim(lattice))
|
||||
|
|
@ -1962,24 +1966,24 @@ end function buildCoordinateSystem
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Helper function to define transformation systems
|
||||
! Needed to calculate Schmid matrix and rotated stiffness matrices.
|
||||
! @details: set c/a = 0.0 for fcc -> bcc transformation
|
||||
! set a_Xcc = 0.0 for fcc -> hex transformation
|
||||
! @details: use c/a for cF -> cI transformation
|
||||
! use a_cX for cF -> hP transformation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
||||
subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_cF,a_cI)
|
||||
|
||||
integer, dimension(:), intent(in) :: &
|
||||
integer, dimension(:), intent(in) :: &
|
||||
Ntrans
|
||||
real(pReal), dimension(3,3,sum(Ntrans)), intent(out) :: &
|
||||
Q, & !< Total rotation: Q = R*B
|
||||
S !< Eigendeformation tensor for phase transformation
|
||||
real(pReal), optional, intent(in) :: &
|
||||
cOverA, & !< c/a for target hex lattice
|
||||
a_bcc, & !< lattice parameter a for bcc target lattice
|
||||
a_fcc !< lattice parameter a for fcc parent lattice
|
||||
real(pReal), optional, intent(in) :: &
|
||||
cOverA, & !< c/a for target hP lattice
|
||||
a_cF, & !< lattice parameter a for cF target lattice
|
||||
a_cI !< lattice parameter a for cI parent lattice
|
||||
|
||||
type(tRotation) :: &
|
||||
R, & !< Pitsch rotation
|
||||
B !< Rotation of fcc to Bain coordinate system
|
||||
B !< Rotation of cF to Bain coordinate system
|
||||
real(pReal), dimension(3,3) :: &
|
||||
U, & !< Bain deformation
|
||||
ss, sd
|
||||
|
|
@ -1987,8 +1991,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
x, y, z
|
||||
integer :: &
|
||||
i
|
||||
real(pReal), dimension(3+3,FCC_NTRANS), parameter :: &
|
||||
FCCTOHEX_SYSTEMTRANS = reshape(real( [&
|
||||
real(pReal), dimension(3+3,CF_NTRANS), parameter :: &
|
||||
CFTOHP_SYSTEMTRANS = reshape(real( [&
|
||||
-2, 1, 1, 1, 1, 1, &
|
||||
1,-2, 1, 1, 1, 1, &
|
||||
1, 1,-2, 1, 1, 1, &
|
||||
|
|
@ -2001,10 +2005,10 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
2, 1,-1, -1, 1,-1, &
|
||||
-1,-2,-1, -1, 1,-1, &
|
||||
-1, 1, 2, -1, 1,-1 &
|
||||
],pReal),shape(FCCTOHEX_SYSTEMTRANS))
|
||||
],pReal),shape(CFTOHP_SYSTEMTRANS))
|
||||
|
||||
real(pReal), dimension(4,fcc_Ntrans), parameter :: &
|
||||
FCCTOBCC_SYSTEMTRANS = reshape([&
|
||||
real(pReal), dimension(4,cF_Ntrans), parameter :: &
|
||||
CFTOCI_SYSTEMTRANS = reshape([&
|
||||
0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
|
||||
0.0,-1.0, 0.0, 10.26, &
|
||||
0.0, 0.0, 1.0, 10.26, &
|
||||
|
|
@ -2017,10 +2021,10 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
-1.0, 0.0, 0.0, 10.26, &
|
||||
0.0, 1.0, 0.0, 10.26, &
|
||||
0.0,-1.0, 0.0, 10.26 &
|
||||
],shape(FCCTOBCC_SYSTEMTRANS))
|
||||
],shape(CFTOCI_SYSTEMTRANS))
|
||||
|
||||
integer, dimension(9,fcc_Ntrans), parameter :: &
|
||||
FCCTOBCC_BAINVARIANT = reshape( [&
|
||||
integer, dimension(9,cF_Ntrans), parameter :: &
|
||||
CFTOCI_BAINVARIANT = reshape( [&
|
||||
1, 0, 0, 0, 1, 0, 0, 0, 1, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
|
||||
1, 0, 0, 0, 1, 0, 0, 0, 1, &
|
||||
1, 0, 0, 0, 1, 0, 0, 0, 1, &
|
||||
|
|
@ -2033,11 +2037,11 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
0, 0, 1, 1, 0, 0, 0, 1, 0, &
|
||||
0, 0, 1, 1, 0, 0, 0, 1, 0, &
|
||||
0, 0, 1, 1, 0, 0, 0, 1, 0 &
|
||||
],shape(FCCTOBCC_BAINVARIANT))
|
||||
],shape(CFTOCI_BAINVARIANT))
|
||||
|
||||
real(pReal), dimension(4,fcc_Ntrans), parameter :: &
|
||||
FCCTOBCC_BAINROT = reshape([&
|
||||
1.0, 0.0, 0.0, 45.0, & ! Rotate fcc austensite to bain variant
|
||||
real(pReal), dimension(4,cF_Ntrans), parameter :: &
|
||||
CFTOCI_BAINROT = reshape([&
|
||||
1.0, 0.0, 0.0, 45.0, & ! Rotate cF austensite to bain variant
|
||||
1.0, 0.0, 0.0, 45.0, &
|
||||
1.0, 0.0, 0.0, 45.0, &
|
||||
1.0, 0.0, 0.0, 45.0, &
|
||||
|
|
@ -2049,19 +2053,17 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
0.0, 0.0, 1.0, 45.0, &
|
||||
0.0, 0.0, 1.0, 45.0, &
|
||||
0.0, 0.0, 1.0, 45.0 &
|
||||
],shape(FCCTOBCC_BAINROT))
|
||||
],shape(CFTOCI_BAINROT))
|
||||
|
||||
if (present(a_bcc) .and. present(a_fcc)) then
|
||||
if (present(a_cI) .and. present(a_cF)) then
|
||||
do i = 1,sum(Ntrans)
|
||||
call R%fromAxisAngle(FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1)
|
||||
call B%fromAxisAngle(FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1)
|
||||
x = real(FCCTOBCC_BAINVARIANT(1:3,i),pReal)
|
||||
y = real(FCCTOBCC_BAINVARIANT(4:6,i),pReal)
|
||||
z = real(FCCTOBCC_BAINVARIANT(7:9,i),pReal)
|
||||
call R%fromAxisAngle(CFTOCI_SYSTEMTRANS(:,i),degrees=.true.,P=1)
|
||||
call B%fromAxisAngle(CFTOCI_BAINROT(:,i), degrees=.true.,P=1)
|
||||
x = real(CFTOCI_BAINVARIANT(1:3,i),pReal)
|
||||
y = real(CFTOCI_BAINVARIANT(4:6,i),pReal)
|
||||
z = real(CFTOCI_BAINVARIANT(7:9,i),pReal)
|
||||
|
||||
U = (a_bcc/a_fcc)*math_outer(x,x) &
|
||||
+ (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) &
|
||||
+ (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal)
|
||||
U = (a_cI/a_cF) * (math_outer(x,x) + (math_outer(y,y)+math_outer(z,z)) * sqrt(2.0_pReal))
|
||||
Q(1:3,1:3,i) = matmul(R%asMatrix(),B%asMatrix())
|
||||
S(1:3,1:3,i) = matmul(R%asMatrix(),U) - MATH_I3
|
||||
enddo
|
||||
|
|
@ -2072,8 +2074,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
|
|||
sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
|
||||
|
||||
do i = 1,sum(Ntrans)
|
||||
x = FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(FCCTOHEX_SYSTEMTRANS(1:3,i))
|
||||
z = FCCTOHEX_SYSTEMTRANS(4:6,i)/norm2(FCCTOHEX_SYSTEMTRANS(4:6,i))
|
||||
x = CFTOHP_SYSTEMTRANS(1:3,i)/norm2(CFTOHP_SYSTEMTRANS(1:3,i))
|
||||
z = CFTOHP_SYSTEMTRANS(4:6,i)/norm2(CFTOHP_SYSTEMTRANS(4:6,i))
|
||||
y = -math_cross(x,z)
|
||||
Q(1:3,1,i) = x
|
||||
Q(1:3,2,i) = y
|
||||
|
|
|
|||
|
|
@ -91,6 +91,11 @@ module phase
|
|||
integer, intent(in) :: ph
|
||||
end subroutine damage_results
|
||||
|
||||
module subroutine thermal_results(group,ph)
|
||||
character(len=*), intent(in) :: group
|
||||
integer, intent(in) :: ph
|
||||
end subroutine thermal_results
|
||||
|
||||
module subroutine mechanical_forward()
|
||||
end subroutine mechanical_forward
|
||||
|
||||
|
|
@ -487,6 +492,7 @@ subroutine phase_results()
|
|||
|
||||
call mechanical_results(group,ph)
|
||||
call damage_results(group,ph)
|
||||
call thermal_results(group,ph)
|
||||
|
||||
end do
|
||||
|
||||
|
|
|
|||
|
|
@ -336,7 +336,7 @@ end subroutine damage_results
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the rate of change of microstructure
|
||||
!> @brief Constitutive equation for calculating the rate of change of microstructure.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function phase_damage_collectDotState(ph,en) result(broken)
|
||||
|
||||
|
|
|
|||
|
|
@ -180,11 +180,12 @@ submodule(phase) mechanical
|
|||
end function elastic_nu
|
||||
|
||||
end interface
|
||||
type :: tOutput !< new requested output (per phase)
|
||||
|
||||
type :: tOutput !< requested output (per phase)
|
||||
character(len=pStringLen), allocatable, dimension(:) :: &
|
||||
label
|
||||
end type tOutput
|
||||
type(tOutput), allocatable, dimension(:) :: output_constituent
|
||||
type(tOutput), allocatable, dimension(:) :: output_mechanical
|
||||
|
||||
procedure(integrateStateFPI), pointer :: integrateState
|
||||
|
||||
|
|
@ -216,7 +217,7 @@ module subroutine mechanical_init(phases)
|
|||
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
allocate(output_constituent(phases%length))
|
||||
allocate(output_mechanical(phases%length))
|
||||
|
||||
allocate(phase_mechanical_Fe(phases%length))
|
||||
allocate(phase_mechanical_Fi(phases%length))
|
||||
|
|
@ -251,12 +252,12 @@ module subroutine mechanical_init(phases)
|
|||
allocate(phase_mechanical_P(ph)%data(3,3,Nmembers),source=0.0_pReal)
|
||||
allocate(phase_mechanical_S0(ph)%data(3,3,Nmembers),source=0.0_pReal)
|
||||
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
phase => phases%get(ph)
|
||||
mech => phase%get('mechanical')
|
||||
#if defined(__GFORTRAN__)
|
||||
output_constituent(ph)%label = output_as1dString(mech)
|
||||
output_mechanical(ph)%label = output_as1dString(mech)
|
||||
#else
|
||||
output_constituent(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
output_mechanical(ph)%label = mech%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
enddo
|
||||
|
||||
|
|
@ -330,7 +331,7 @@ module subroutine mechanical_results(group,ph)
|
|||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
call crystallite_results(group,ph)
|
||||
call results(group,ph)
|
||||
|
||||
select case(phase_plasticity(ph))
|
||||
|
||||
|
|
@ -879,9 +880,9 @@ end function integrateStateRK
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief writes crystallite results to HDF5 output file
|
||||
!> @brief Write mechanical results to HDF5 output file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine crystallite_results(group,ph)
|
||||
subroutine results(group,ph)
|
||||
|
||||
character(len=*), intent(in) :: group
|
||||
integer, intent(in) :: ph
|
||||
|
|
@ -891,9 +892,9 @@ subroutine crystallite_results(group,ph)
|
|||
|
||||
call results_closeGroup(results_addGroup(group//'/mechanical'))
|
||||
|
||||
do ou = 1, size(output_constituent(ph)%label)
|
||||
do ou = 1, size(output_mechanical(ph)%label)
|
||||
|
||||
select case (output_constituent(ph)%label(ou))
|
||||
select case (output_mechanical(ph)%label(ou))
|
||||
case('F')
|
||||
call results_writeDataset(phase_mechanical_F(ph)%data,group//'/mechanical/','F',&
|
||||
'deformation gradient','1')
|
||||
|
|
@ -919,13 +920,13 @@ subroutine crystallite_results(group,ph)
|
|||
call results_writeDataset(phase_mechanical_S(ph)%data,group//'/mechanical/','S', &
|
||||
'second Piola-Kirchhoff stress','Pa')
|
||||
case('O')
|
||||
call results_writeDataset(to_quaternion(phase_O(ph)%data),group//'/mechanical',output_constituent(ph)%label(ou),&
|
||||
call results_writeDataset(to_quaternion(phase_O(ph)%data),group//'/mechanical',output_mechanical(ph)%label(ou),&
|
||||
'crystal orientation as quaternion','q_0 (q_1 q_2 q_3)')
|
||||
call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_constituent(ph)%label(ou))
|
||||
call results_addAttribute('lattice',phase_lattice(ph),group//'/mechanical/'//output_mechanical(ph)%label(ou))
|
||||
if (any(phase_lattice(ph) == ['hP', 'tI'])) &
|
||||
call results_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/'//output_constituent(ph)%label(ou))
|
||||
call results_addAttribute('c/a',phase_cOverA(ph),group//'/mechanical/'//output_mechanical(ph)%label(ou))
|
||||
end select
|
||||
enddo
|
||||
end do
|
||||
|
||||
|
||||
contains
|
||||
|
|
@ -947,7 +948,7 @@ subroutine crystallite_results(group,ph)
|
|||
|
||||
end function to_quaternion
|
||||
|
||||
end subroutine crystallite_results
|
||||
end subroutine results
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1335,5 +1336,4 @@ module subroutine phase_set_F(F,co,ce)
|
|||
|
||||
end subroutine phase_set_F
|
||||
|
||||
|
||||
end submodule mechanical
|
||||
|
|
|
|||
|
|
@ -200,7 +200,7 @@ module function plastic_dislotwin_init() result(myPlasticity)
|
|||
|
||||
prm%n0_sl = lattice_slip_normal(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%fccTwinTransNucleation = phase_lattice(ph) == 'cF' .and. (N_sl(1) == 12)
|
||||
if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_FCC_TWINNUCLEATIONSLIPPAIR
|
||||
if (prm%fccTwinTransNucleation) prm%fcc_twinNucleationSlipPair = lattice_CF_TWINNUCLEATIONSLIPPAIR
|
||||
|
||||
rho_mob_0 = pl%get_as1dFloat('rho_mob_0', requiredSize=size(N_sl))
|
||||
rho_dip_0 = pl%get_as1dFloat('rho_dip_0', requiredSize=size(N_sl))
|
||||
|
|
|
|||
|
|
@ -6,6 +6,7 @@ submodule(phase) thermal
|
|||
type :: tThermalParameters
|
||||
real(pReal) :: C_p = 0.0_pReal !< heat capacity
|
||||
real(pReal), dimension(3,3) :: K = 0.0_pReal !< thermal conductivity
|
||||
character(len=pStringLen), allocatable, dimension(:) :: output
|
||||
end type tThermalParameters
|
||||
|
||||
integer, dimension(:), allocatable :: &
|
||||
|
|
@ -108,6 +109,11 @@ module subroutine thermal_init(phases)
|
|||
if (any(phase_lattice(ph) == ['hP','tI'])) param(ph)%K(3,3) = thermal%get_asFloat('K_33')
|
||||
param(ph)%K = lattice_symmetrize_33(param(ph)%K,phase_lattice(ph))
|
||||
|
||||
#if defined(__GFORTRAN__)
|
||||
param(ph)%output = output_as1dString(thermal)
|
||||
#else
|
||||
param(ph)%output = thermal%get_as1dString('output',defaultVal=emptyStringArray)
|
||||
#endif
|
||||
sources => thermal%get('source',defaultVal=emptyList)
|
||||
thermal_Nsources(ph) = sources%length
|
||||
else
|
||||
|
|
@ -381,4 +387,35 @@ function thermal_active(source_label,src_length) result(active_source)
|
|||
end function thermal_active
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief writes damage sources results to HDF5 output file
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine thermal_results(group,ph)
|
||||
|
||||
character(len=*), intent(in) :: group
|
||||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
integer :: ou
|
||||
|
||||
if (allocated(param(ph)%output)) then
|
||||
call results_closeGroup(results_addGroup(group//'thermal'))
|
||||
else
|
||||
return
|
||||
endif
|
||||
|
||||
do ou = 1, size(param(ph)%output)
|
||||
|
||||
select case(trim(param(ph)%output(ou)))
|
||||
|
||||
case ('T')
|
||||
call results_writeDataset(current(ph)%T,group//'thermal','T', 'temperature','T')
|
||||
|
||||
end select
|
||||
|
||||
end do
|
||||
|
||||
end subroutine thermal_results
|
||||
|
||||
|
||||
end submodule thermal
|
||||
|
|
|
|||
Loading…
Reference in New Issue