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SIDA_generator_script/default.xml

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+<?xml version="1.0" encoding="utf-8"?>
+<configuration>
+	<domain>
+		<nodeSize>0.375e-3</nodeSize>
+		<nodeRatio>16 ,64 , 1</nodeRatio>
+		<centeredAlignment>False, False, False</centeredAlignment>
+		<boundaryConditions>
+			<material>
+				<west>Symmetry</west>
+				<east>ZeroGradient</east>
+				<south>FixedValue</south>
+				<valuesSouth>
+               <density> 1.61 </density>
+               <velocityX> 0.0 </velocityX>
+               <velocityY> 106.07 </velocityY>
+               <velocityZ> 0.0 </velocityZ>
+               <pressure> 153338.5 </pressure>
+               <dominantPhase> 1 </dominantPhase> <!-- For DEM simulations, a dominant phase via the material index must be specified. 1 = MaterialOne, ... -->
+            </valuesSouth>
+				<north>ZeroGradient</north>
+				<bottom>ZeroGradient</bottom>
+				<top>ZeroGradient</top>
+			</material>
+		</boundaryConditions>
+		<initialConditions>
+			<treeInitializationType>LevelBased</treeInitializationType>
+			<topologyInitializationType>BottomUp</topologyInitializationType>
+			<material1>// air
+            if (y &lt; 8.25e-3) {
+               density :=1.61;
+               velocityX :=0.0;
+               velocityY :=106.07;
+               velocityZ :=0.0;
+               pressure :=153338.5;
+            } else {
+               density :=1.20;
+               velocityX :=0.0;
+               velocityY :=0.0;
+               velocityZ :=0.0;
+               pressure :=101325.0;
+            }</material1>
+			<material2>// water
+            density :=1000;
+            velocityX :=0.0;
+            velocityY :=0.0;
+            velocityZ :=0.0;
+            pressure :=101325.0;</material2>
+			<interface1>
+				<levelset>
+					<type>precompiled</type>
+					<operator>or</operator>
+					<data>
+						<function>Sphere</function>
+						<center>0.0, 9e-3, 0.0</center>
+						<centerSign>-1</centerSign>
+						<innerRadius>0.0</innerRadius>
+						<outerRadius>0.5e-3</outerRadius>
+					</data>
+				</levelset>
+			</interface1>
+		</initialConditions>
+	</domain>
+	<materials>
+		<numberOfMaterials>2</numberOfMaterials>
+		<numberOfPositiveMaterials>2</numberOfPositiveMaterials>
+		<material1>
+			<type>Fluid</type>
+			<equationOfState>
+				<type>StiffenedGas</type>
+				<gamma>1.4</gamma>
+				<backgroundPressure>0.0</backgroundPressure>
+			</equationOfState>
+			<properties>
+				<specificHeatCapacity>0.0</specificHeatCapacity>
+				<thermalConductivity>0.0</thermalConductivity>
+				<shearViscosity>0.0</shearViscosity>
+				<bulkViscosity>0.0</bulkViscosity>
+			</properties>
+		</material1>
+		<material2>
+			<type>Fluid</type>
+			<equationOfState>
+				<type>StiffenedGas</type>
+				<gamma>6.12</gamma>
+				<backgroundPressure>3.43e8</backgroundPressure>
+			</equationOfState>
+			<properties>
+				<specificHeatCapacity>0.0</specificHeatCapacity>
+				<thermalConductivity>0.0</thermalConductivity>
+				<shearViscosity>0.0</shearViscosity>
+				<bulkViscosity>0.0</bulkViscosity>
+			</properties>
+		</material2>
+	</materials>
+	<materialPairings>
+		<material1_2>
+			<surfaceTensionCoefficient>0.036</surfaceTensionCoefficient>
+		</material1_2>
+	</materialPairings>
+	<sourceTerms>
+		<gravity>0, 0, 0</gravity>
+	</sourceTerms>
+	<multiResolution>
+		<maximumLevel>0</maximumLevel>
+		<refinementCriterion>
+			<epsilonReference>0.01</epsilonReference>
+			<levelOfEpsilonReference>0</levelOfEpsilonReference>
+		</refinementCriterion>
+	</multiResolution>
+	<timeControl>
+		<startTime>0.0</startTime>
+		<endTime>15e-6</endTime>
+		<CFLNumber>0.5</CFLNumber>
+	</timeControl>
+	<dimensionalization>
+		<lengthReference>1.0</lengthReference>
+		<velocityReference>1.0</velocityReference>
+		<densityReference>1.0</densityReference>
+		<temperatureReference>1.0</temperatureReference>
+		<amountOfSubstanceReference>1.0</amountOfSubstanceReference>
+	</dimensionalization>
+	<restart>
+		<restore>
+			<mode>Off</mode>
+			<fileName>./Alpaca/ALPACA_WORKSHOP/build/droplet_RDEMIC/restart/restart_.h5</fileName>
+		</restore>
+		<snapshots>
+			<mode>Macro</mode>
+			<type>Interval</type>
+			<interval>50e-9</interval>
+			<intervalsToKeep>2</intervalsToKeep>
+			<stamps></stamps>
+		</snapshots>
+	</restart>
+	<output>
+		<timeNamingFactor>1.0e3</timeNamingFactor>
+		<!-- <standard>
+			<type>Interval</type>
+			<interval>1e-6</interval>
+			<stamps></stamps>
+			<minimalLevel>0</minimalLevel>
+		</standard> -->
+		<subDomain>
+         <type> Interval </type>
+         <interval> 0.25e-6 </interval>
+	      <!-- <stamps> 0.0004, 0.0006 </stamps> -->
+         <minimalLevel> 0 </minimalLevel>
+         <box> <!-- The box to be used for the subdomain. -->
+            <min> 0.0, 8.35e-3, 2.0 </min>
+            <max> 1.3e-3, 11.05e-3, 3.0 </max>
+         </box>
+      </subDomain>
+	</output>
+</configuration>

SIDA_generator_script/generater.py

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+"""
+This script generates input files for ALPACA simulations of LIDE by varying key parameters using a Sobol sequence for sampling.
+Change the parameters in the 'param_bounds' array to modify the ranges for high pressure, low pressure, laser width, and droplet radii.
+First creates a set of .xml input files using "create_alpaca_input" function, then runs ALPACA on each generated input file using "run_alpaca" function.
+For this change the number of simualtions and paths at the end of the script.
+Keep the default.xml file in the same directory as this script as the code overwrites it to create new input files.
+
+
+This problem setup is based on Weber number, We=(rho_g_2 * u_g_2^2 * D0 / sigma) and 
+Shock Mach number, Ma_s = u_s / c1
+By having these two at hand 
+1. we use Ma_s to calculate all the conditions on post-shock region 
+using normal shock relations; the results will be initial condition for air in post-shock part.
+2. we use We to calculate corresponding sigma, surface tension coefficient. 
+
+"""
+
+import os
+import subprocess
+import logging
+import time
+import math
+import html
+import re
+from scipy.stats.qmc import Sobol, scale
+from scipy.stats import qmc
+import xmltodict
+import numpy as np
+import warnings
+
+
+
+
+def run_alpaca(
+        xml_file,
+        output_dir: str = None,
+        mpiexec_path: str = None,
+        exec_file_path: str = None,
+        num_workers: int = 10,
+):
+    """
+    Runs ALPACA with different parameters in .xml file. 
+
+    Args:
+        xml_file (str): Path to the input .xml file to be processed.
+        mpiexec_path (str): Path to the mpiexec executable. Find using command "which mpiexec" in terminal.
+        exec_file_path (str): Path to the ALPACA executable file. Default is "./build/ALPACA".
+        num_workers (int): Number of cpu workers for parallel processing.
+        output_dir (str): Directory where output files will be saved. 
+    """
+
+     # Setup logging
+    logging.basicConfig(
+    filename=os.path.join(str(output_dir), 'data_generator.log'),
+    level=logging.INFO,
+    format='%(asctime)s [%(levelname)s] %(message)s'
+    )
+
+    # Check for executable ALAPACA location in command
+    command = [str(mpiexec_path), "-n", str(num_workers), str(exec_file_path), str(xml_file), str(output_dir)]
+
+
+    logging.info(f"Starting: {' '.join(command)}")
+    start_time = time.time()
+    result = subprocess.run(command, capture_output=True, text=True)
+    end_time = time.time()
+
+    elapsed = end_time - start_time
+    length = math.ceil(elapsed / 60)
+
+
+    if result.returncode == 0:
+        logging.info(f"Completed {xml_file} successfully in {length:.2f} minutes; [{elapsed:.2f} seconds.]")
+        logging.debug(f"Output:\n{result.stdout}")
+    else:
+        logging.error(f"ALPACA failed on {xml_file} with return code {result.returncode}")
+        logging.error(f"stderr:\n{result.stderr}")
+
+def round_sig(x, sig=4):
+    return float(f"{x:.{sig}g}")
+
+def create_alpaca_input(
+        count: int,
+        base_path: str ,
+        output_path: str 
+):
+    
+    """
+    Generates a set of ALPACA input files with varying parameters for high pressure, low pressure, laser width, and the two radii of the droplet.
+
+    Args:
+        count (int): Number of samples to generate.
+        base_path (str): Path to the base .xml file that will be modified.
+        output_path (str): Directory where the generated .xml files will be saved. Create the directory if it does not exist.
+    """
+    warnings.warn(f"[WARNING] Make sure the default base_input file {base_path} exists and untouched !!!.")
+
+   ### fixed IC ###
+    D0 = 2*1e-3 #for now; may change to 10e-6 later
+    rho_drop = 1000 # [kg/m^3]
+    rho_gas_1 = 1.20 # [kg/m^3]
+    gamma = 1.4
+    p_gas_1 = 101325 # [Pa]
+    p_drop = p_gas_1
+    Temp_1 = 300 # [Kelvin]
+    c_1 = np.sqrt(gamma * 287 * Temp_1)  # Speed of sound at Tempearture in Region 1 [m/s]
+
+    ### Main params range ###
+    param_bounds = np.array([
+            [3.5, 5],       # Ma_s
+            [500, 4e4],       # We 
+        ])
+
+    n_samples = count
+    n_dims = param_bounds.shape[0] 
+    sampler = qmc.Sobol(d=n_dims, scramble=True, seed=50)
+    samples_unit = sampler.random(n=n_samples)
+    params = qmc.scale(samples_unit, param_bounds[:, 0], param_bounds[:, 1]) #[N, D] = [count, n_dims]
+    params = np.vectorize(round_sig)(params, sig=4) # round them to have only 4 float digits
+
+    Ma_2 = [] # add post-shock flow Mach number
+
+    ### calculations for IC and Write the default input.xml###
+    for i in range(n_samples):
+
+        with open(base_path) as f:
+            data = xmltodict.parse(f.read())
+
+            # parama[:, 0] = Ma_s
+            # parama[:, 1] = We
+            # Ref. normal shock relations
+
+            u_s = params[i, 0] * c_1
+            u_1_rel = - u_s
+            u_gas_1 = u_1_rel + u_s
+            Temp_2 = Temp_1 * ( 1 + (2*gamma*(params[i, 0]*params[i, 0]-1)) / (gamma+1) ) * ( (2+(gamma-1)*params[i, 0]*params[i, 0]) / ((gamma+1)*params[i, 0]*params[i, 0]) )
+            c_2 = np.sqrt(gamma * 287 * Temp_2)
+            Ma_2_rel = np.sqrt( (1+((gamma-1)/2)*params[i, 0]*params[i, 0]) / (gamma*params[i, 0]*params[i, 0]-((gamma-1)/2)) )
+            u_2_rel = Ma_2_rel * c_2
+            u_gas_2 =  u_s - u_2_rel # >>> needed 
+            rho_gas_2 = rho_gas_1 * ((gamma+1)*params[i, 0]*params[i, 0]) / (2+(gamma-1)*params[i, 0]*params[i, 0]) # >>> needed
+            p_gas_2 = p_gas_1 * (1 + (2*gamma*(params[i, 0]*params[i, 0]-1))/(gamma+1)) # >>> needed
+            Ma_2.append(u_gas_2 / c_2)
+            sigma = rho_gas_2 * u_gas_2*u_gas_2 * D0 / params[i, 1] # >>> needed
+
+
+            # BC
+            data["configuration"]["domain"]["boundaryConditions"]["material"]["valuesSouth"]["density"] = rho_gas_2
+            data["configuration"]["domain"]["boundaryConditions"]["material"]["valuesSouth"]["pressure"] = p_gas_2
+            data["configuration"]["domain"]["boundaryConditions"]["material"]["valuesSouth"]["velocityY"] = u_gas_2
+
+            # IC - Air
+            air_0 = data["configuration"]["domain"]["initialConditions"]["material1"]
+            air_1 = air_0.replace("density :=1.61;", f"density := {rho_gas_2};")
+            air_2 = air_1.replace("pressure :=153338.5;", f"pressure := {p_gas_2};")
+            air_3 = air_2.replace("velocityY :=106.07;", f"velocityY := {u_gas_2};")
+            data["configuration"]["domain"]["initialConditions"]["material1"] = air_3
+
+            # IC - Water drop is fixed
+
+            # Surface Tension
+            data["configuration"]["materialPairings"]["material1_2"]["surfaceTensionCoefficient"] = sigma
+
+
+            with open(output_path+ f"/Mas{"{:.4f}".format(params[i, 0])}_We{"{:.4f}".format(params[i, 1])}_Maf{"{:.4f}".format(Ma_2[i])}.xml", 'w') as f:
+                f.write(xmltodict.unparse(data, pretty=True))
+
+    Ma_2 = np.array(Ma_2).reshape(-1, 1)
+    params = np.hstack((params, Ma_2)) #turns into [N, D] = [count, 3]
+
+
+
+
+
+count = 2 # Number of samples to generate. keep it multiple of 2 for Sobol sequence
+inputs_output_path = "."
+data_output_path = "."
+
+
+create_alpaca_input(count=count, 
+                    base_path="./default.xml", 
+                    output_path=inputs_output_path)
+
+
+inputs = []
+for file in os.listdir(inputs_output_path):
+    if file.endswith(".xml"):
+        inputs.append(os.path.join(".", file))
+        run_alpaca(xml_file=os.path.join(str(inputs_output_path), str(inputs[-1])), 
+                   output_dir=str(data_output_path),
+                   mpiexec_path="mpiexec",
+                   exec_file_path="./build/ALPACA",
+                   num_workers=10)
+
+