from copy import deepcopy
from random import sample as sample_rand
import numpy.random as rand
from upxo.pxtal.mcgs3_temporal_slice import mcgs3_grain_structure as GS3d
from numba import njit
import numpy as np
@njit
def mcloop_alg300a(Qmax, cbp, sbp, S, xinda, yinda, zinda):
"""Mcloop alg300a."""
xi, yi, zi = xinda, yinda, zinda
S_sz0, S_sz1, S_sz2 = S.shape[0], S.shape[1], S.shape[2]
for P in range(S_sz2): # along axis 2, along plane
for R in range(S_sz0): # along axis 1, along row
for C in range(S_sz1): # along axis 0, along column.
P0, R0, C0 = P, R, C
P1, R1, C1 = P+1, R+1, C+1
P2, R2, C2 = P+2, R+2, C+2
ssub_000 = S[zi[P0, R0, C0], yi[P0, R0, C0], xi[P0, R0, C0]]
ssub_001 = S[zi[P0, R0, C1], yi[P0, R0, C1], xi[P0, R0, C1]]
ssub_002 = S[zi[P0, R0, C2], yi[P0, R0, C2], xi[P0, R0, C2]]
ssub_010 = S[zi[P0, R1, C0], yi[P0, R1, C0], xi[P0, R1, C0]]
ssub_011 = S[zi[P0, R1, C1], yi[P0, R1, C1], xi[P0, R1, C1]]
ssub_012 = S[zi[P0, R1, C2], yi[P0, R1, C2], xi[P0, R1, C2]]
ssub_020 = S[zi[P0, R2, C0], yi[P0, R2, C0], xi[P0, R2, C0]]
ssub_021 = S[zi[P0, R2, C1], yi[P0, R2, C1], xi[P0, R2, C1]]
ssub_022 = S[zi[P0, R2, C2], yi[P0, R2, C2], xi[P0, R2, C2]]
ssub_100 = S[zi[P1, R0, C0], yi[P1, R0, C0], xi[P1, R0, C0]]
ssub_101 = S[zi[P1, R0, C1], yi[P1, R0, C1], xi[P1, R0, C1]]
ssub_102 = S[zi[P1, R0, C2], yi[P1, R0, C2], xi[P1, R0, C2]]
ssub_110 = S[zi[P1, R1, C0], yi[P1, R1, C0], xi[P1, R1, C0]]
ssub_111_a = S[zi[P1, R1, C1], yi[P1, R1, C1], xi[P1, R1, C1]]
ssub_112 = S[zi[P1, R1, C2], yi[P1, R1, C2], xi[P1, R1, C2]]
ssub_120 = S[zi[P1, R2, C0], yi[P1, R2, C0], xi[P1, R2, C0]]
ssub_121 = S[zi[P1, R2, C1], yi[P1, R2, C1], xi[P1, R2, C1]]
ssub_122 = S[zi[P1, R2, C2], yi[P1, R2, C2], xi[P1, R2, C2]]
ssub_200 = S[zi[P2, R0, C0], yi[P2, R0, C0], xi[P2, R0, C0]]
ssub_201 = S[zi[P2, R0, C1], yi[P2, R0, C1], xi[P2, R0, C1]]
ssub_202 = S[zi[P2, R0, C2], yi[P2, R0, C2], xi[P2, R0, C2]]
ssub_210 = S[zi[P2, R1, C0], yi[P2, R1, C0], xi[P2, R1, C0]]
ssub_211 = S[zi[P2, R1, C1], yi[P2, R1, C1], xi[P2, R1, C1]]
ssub_212 = S[zi[P2, R1, C2], yi[P2, R1, C2], xi[P2, R1, C2]]
ssub_220 = S[zi[P2, R2, C0], yi[P2, R2, C0], xi[P2, R2, C0]]
ssub_221 = S[zi[P2, R2, C1], yi[P2, R2, C1], xi[P2, R2, C1]]
ssub_222 = S[zi[P2, R2, C2], yi[P2, R2, C2], xi[P2, R2, C2]]
Neigh = np.array([ssub_000, ssub_001, ssub_002,
ssub_010, ssub_011, ssub_012,
ssub_020, ssub_021, ssub_022,
ssub_100, ssub_101, ssub_102,
ssub_110, ssub_111_a, ssub_112,
ssub_120, ssub_121, ssub_122,
ssub_200, ssub_201, ssub_202,
ssub_210, ssub_211, ssub_212,
ssub_220, ssub_221, ssub_222])
if Neigh.min() != Neigh.max():
'''DelH1 = int(ssub_111_a == ssub_000) + \
int(ssub_111_a == ssub_001) + \
int(ssub_111_a == ssub_002) + \
int(ssub_111_a == ssub_010) + \
int(ssub_111_a == ssub_011) + \
int(ssub_111_a == ssub_012) + \
int(ssub_111_a == ssub_020) + \
int(ssub_111_a == ssub_021) + \
int(ssub_111_a == ssub_022) + \
int(ssub_111_a == ssub_100) + \
int(ssub_111_a == ssub_101) + \
int(ssub_111_a == ssub_102) + \
int(ssub_111_a == ssub_110) + \
int(ssub_111_a == ssub_112) + \
int(ssub_111_a == ssub_120) + \
int(ssub_111_a == ssub_121) + \
int(ssub_111_a == ssub_122) + \
int(ssub_111_a == ssub_200) + \
int(ssub_111_a == ssub_201) + \
int(ssub_111_a == ssub_202) + \
int(ssub_111_a == ssub_210) + \
int(ssub_111_a == ssub_211) + \
int(ssub_111_a == ssub_212) + \
int(ssub_111_a == ssub_220) + \
int(ssub_111_a == ssub_221) + \
int(ssub_111_a == ssub_222)'''
'''DelH1 = np.sum(Neigh == ssub_111_a) - 1'''
DelH1 = 0
for n in Neigh:
if n == ssub_111_a:
DelH1 += 1
DelH1 -= 1 # Exclude self-match
# ---------------------------------------------
'''ssub_111_b = np.random.choice(Neigh, 1)[0]'''
# ssub_111_b = Neigh[np.random.randint(0, 27)]
ssub_111_b = np.random.randint(1, Qmax)
# ---------------------------------------------
'''DelH2 = int(ssub_111_b == ssub_000) + \
int(ssub_111_b == ssub_001) + \
int(ssub_111_b == ssub_002) + \
int(ssub_111_b == ssub_010) + \
int(ssub_111_b == ssub_011) + \
int(ssub_111_b == ssub_012) + \
int(ssub_111_b == ssub_020) + \
int(ssub_111_b == ssub_021) + \
int(ssub_111_b == ssub_022) + \
int(ssub_111_b == ssub_100) + \
int(ssub_111_b == ssub_101) + \
int(ssub_111_b == ssub_102) + \
int(ssub_111_b == ssub_110) + \
int(ssub_111_b == ssub_112) + \
int(ssub_111_b == ssub_120) + \
int(ssub_111_b == ssub_121) + \
int(ssub_111_b == ssub_122) + \
int(ssub_111_b == ssub_200) + \
int(ssub_111_b == ssub_201) + \
int(ssub_111_b == ssub_202) + \
int(ssub_111_b == ssub_210) + \
int(ssub_111_b == ssub_211) + \
int(ssub_111_b == ssub_212) + \
int(ssub_111_b == ssub_220) + \
int(ssub_111_b == ssub_221) + \
int(ssub_111_b == ssub_222)'''
'''DelH2 = np.sum(Neigh == ssub_111_b) - 1'''
DelH2 = 0
for n in Neigh:
if n == ssub_111_b:
DelH2 += 1
DelH2 -= 1 # Exclude self-match
# ---------------------------------------------
if DelH2 >= DelH1:
_p = zinda[P1, R1, C1]
_r = yinda[P1, R1, C1]
_c = xinda[P1, R1, C1]
S[_p, _r, _c] = ssub_111_b
elif cbp:
if sbp[int(ssub_111_b-1)] < np.random.random():
S[P, R, C] = ssub_111_b
return S
[docs]
def mc_iterations_3d_alg300a(S=None,
vox_size=None, xinda=None, yinda=None, zinda=None,
uidata=None, uigrid=None, uisim=None, uiint=None,
uimesh=None, verbose=False,
ndimg_label_pck=None):
"""Mc iterations 3d alg300a."""
S_sz0, S_sz1, S_sz2 = S.shape[0], S.shape[1], S.shape[2]
S_sz0_list = list(range(S_sz0))
S_sz1_list = list(range(S_sz1))
S_sz2_list = list(range(S_sz2))
# --------------------------------------
fully_annealed = False
fully_annealed_at_m = None
gs = {}
print('Initiating grain growth')
print(40*'-')
for m in range(uisim.mcsteps):
if S.min() == S.max():
print(30*'.')
print(f'Single crystal achieved at iteration {m}.')
fully_annealed, fully_annealed_at_m = True, m
# Store the last temporal slice as a UPXO grain structure by
# default
gs[m] = GS3d(dim=uigrid.dim,
m=m,
uidata=uidata,
vox_size=vox_size,
S_total=uisim.S,
uigrid=uigrid,
uimesh=uimesh,
ndimg_label_pck=ndimg_label_pck)
gs[m].s = deepcopy(S)
print(f"GS temporal slice {m} stored\n\n"
"!! MONTE-CARLO ALG.300 run ended !!\n"
"...............................")
break
else:
cbp = uisim.consider_boltzmann_probability
sbp = uisim.s_boltz_prob
S = mcloop_alg300a(uisim.S,
cbp, sbp, S, xinda, yinda, zinda)
cond_1 = m % uiint.mcint_save_at_mcstep_interval == 0.0
save_msg = False
if m==0 or cond_1 or fully_annealed:
gs[m] = GS3d(m=m,
dim=uigrid.dim,
uidata=uidata,
vox_size=vox_size,
S_total=uisim.S,
uigrid=uigrid,
uimesh=uimesh,
ndimg_label_pck=ndimg_label_pck)
gs[m].s = deepcopy(S)
save_msg = True
print(f"GS temporal slice {m} stored")
if m % uiint.mcint_promt_display == 0:
if not save_msg:
print(f"Monte-Carlo temporal step = {m}")
print('|' + 15*'-'+' MC SIM RUN COMPLETED on: ALG310' + 15*'-' + '|')
fully_annealed = {'fully_annealed': fully_annealed,
'm': fully_annealed_at_m}
print(f'Number of gs tslices: {len(gs.values())}')
return gs, fully_annealed