tutorials/clusterDynamicsFEM/generateInputFiles.py

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import sys
import os
from pathlib import Path
 
tutorial = Path(__file__).resolve().parent
repository = tutorial.parents[1]
os.chdir(tutorial)
sys.path.insert(0, str(repository / "python"))
from modlibUtils import *
 
# Cluster-dynamics-only input generator (current MoDELib input layout, fully XYZ-periodic ten-grain example)
 
# Create folder structure
folders=['config','F','inputFiles']
for x in folders:
    if not os.path.exists(x):
        os.makedirs(x)
 
# Make a local copy of DefectiveCrystal parameters file and modify that copy if necessary
DCfile='DefectiveCrystal.txt'
DCfileTemplate='../../Library/DefectiveCrystal/'+DCfile
print("\033[1;32mCreating  DCfile\033[0m")
shutil.copy2(DCfileTemplate,'inputFiles/'+DCfile)
setInputVariable('inputFiles/'+DCfile,'physics','ClusterDynamics')  # add 'ElasticDeformation' and/or 'DislocationDynamics' to couple
setInputVariable('inputFiles/'+DCfile,'useFEM','1')  # required for spatial (FEM) cluster dynamics
setInputVariable('inputFiles/'+DCfile,'Nsteps','120')  # number of simulation steps
setInputVariable('inputFiles/'+DCfile,'maxResolveSteps','0')  # no re-solve needed with cluster dynamics alone
setInputVariable('inputFiles/'+DCfile,'dtMax','3.4e18')  # time step (in b/cs); CD-only runs always use dtMax
setInputVariable('inputFiles/'+DCfile,'outputFrequency','1')  # output frequency
 
# Make a local copy of material file, and modify that copy if necessary
materialFile='Zr4_Fitted.txt';
materialFileTemplate='../../Library/Materials/'+materialFile;
print("\033[1;32mCreating  materialFile\033[0m")
shutil.copy2(materialFileTemplate,'inputFiles/'+materialFile)
setInputVariable('inputFiles/'+materialFile,'enabledSlipSystems','<a>{basal} <a>{prismatic}')
 
# Make a local copy of ClusterDynamics file, and modify that copy if necessary
clusterDynamicsFile='ClusterDynamics.txt';
clusterDynamicsFileTemplate='../../Library/ClusterDynamics/'+clusterDynamicsFile;
print("\033[1;32mCreating  clusterDynamicsFile\033[0m")
shutil.copy2(clusterDynamicsFileTemplate,'inputFiles/'+clusterDynamicsFile)
setInputVariable('inputFiles/'+clusterDynamicsFile,'useClusterDynamicsFEM','1')  # 1=spatial FEM solver, 0=uniform controllers
 
# Create polycrystal.txt using local material file
meshFile='poly10_periodicXYZ.msh';
meshFileTemplate='../../Library/Meshes/'+meshFile;
print("\033[1;32mCreating  polycrystalFile\033[0m")
shutil.copy2(meshFileTemplate,'inputFiles/'+meshFile)
pf=PolyCrystalFile(materialFile);
pf.absoluteTemperature=553;
pf.meshFile=meshFile
pf.grain1globalX1=np.array([1,0,0])     # global x1 axis. Overwritten if alignToSlipSystem0=true
pf.grain1globalX3=np.array([0,0,1])    # global x3 axis. Overwritten if alignToSlipSystem0=true
pf.boxEdges=np.array([[1,0,0],[0,1,0],[0,0,1]]) # i-throw is the direction of i-th box edge
pf.boxScaling=np.array([3093,3093,3093]) # must be a vector of integers
pf.X0=np.array([0,0,0]) # Centering unitCube mesh. Mesh nodes X are mapped to x=F*(X-X0)
pf.periodicFaceIDs=np.array([-1]) # activate all three detected periodic directions
pf.write('inputFiles')
# Keep the original crystal orientation in every grain. Grain IDs still define
# internal and cross-grain periodic GB sinks; same-grain seams are not sinks.
with open('inputFiles/polycrystal.txt', 'a') as polycrystal:
    for grain in range(2, 11):
        polycrystal.write(f'C2G{grain}=1 0 0\n     0 1 0\n     0 0 1;\n')
 
# No discrete dislocation microstructure for a cluster-dynamics-only run
print("\033[1;32mCreating  initialMicrostructureFile\033[0m")
with open('inputFiles/initialMicrostructure.txt', "w") as initialMicrostructureFile:
    initialMicrostructureFile.write('')