[yifan998]

Hello all,

I am trying to write a UDF to calculate the reaction rate. For my solution, I am writing a text file to output the parameter and call Python to do the calculation. The reason to do that is I want to fast coverage. Then, after I calculate the rate, I output the rates as a text file. the udf will read the file and put the rate to the reaction.

Here is my udf:
#include "udf.h"
//#include <stdlib.h>
#include <stdio.h>
// #include <iostream>

DEFINE_SR_RATE(my_rate, c, t, r, mw, yi, rr)
//DEFINE_ON_DEMAND(CalculateReactionRate)
{
int i;
real temp, pres;
//double ID_H2, ID_O2, ID_H2O, ID_CH4, ID_CO, ID_CO2;
//real concentration_H2, concentration_O2, concentration_H2O, concentration_CH4, concentration_CO, concentration_CO2;

/* Get the domain and thread */
temp = C_T(c, t);
pres = C_P(c, t);
int check_list[6] = { 0 };
if (yi != check_list) {
/* Write data to a file */
FILE* fp_out;
fp_out = fopen("fluent_data.txt", "w");
//fprintf(fp_out, "%f\n", zone_ID);
for (i = 0; i < sizeof(yi); i++)
{
fprintf(fp_out, "%f, ", yi[i]);
// Message0("species index=%d,species name=%s\n", i, spe_name);
}
fprintf(fp_out, "%f, ", temp);
fprintf(fp_out, "%f", pres);

// for (i = 0; i < MAX_SPE_EQNS; i++) {
// fprintf(fp_out, "%d %f\n", i, yi[i]);
// }
fclose(fp_out);
}


putenv("PYTHONHOME=C:/Users/guyifan/Anaconda3/envs/ct-env");
putenv("PATH=C:/Users/guyifan/Anaconda3/envs/ct-env");

int status = system("python python_data_process.py");

if (status != 0) {
Message("Error: Failed to execute Python script\n");
return;
}



FILE* fp_in;

fp_in = fopen("reaction_rate.txt", "r");
if (fp_in == NULL) {
Message("Error: Failed to open reaction rate file\n");
return;
}
double reaction_rate[77];

fscanf(fp_in, "%lf", &reaction_rate[0]);
fscanf(fp_in, "%lf", &reaction_rate[1]);
fscanf(fp_in, "%lf", &reaction_rate[2]);
fscanf(fp_in, "%lf", &reaction_rate[3]);
fscanf(fp_in, "%lf", &reaction_rate[4]);
fscanf(fp_in, "%lf", &reaction_rate[5]);
fscanf(fp_in, "%lf", &reaction_rate[6]);
fscanf(fp_in, "%lf", &reaction_rate[7]);
fscanf(fp_in, "%lf", &reaction_rate[8]);
fscanf(fp_in, "%lf", &reaction_rate[9]);
fscanf(fp_in, "%lf", &reaction_rate[10]);
fscanf(fp_in, "%lf", &reaction_rate[11]);
fscanf(fp_in, "%lf", &reaction_rate[12]);
fscanf(fp_in, "%lf", &reaction_rate[13]);
fscanf(fp_in, "%lf", &reaction_rate[14]);
fscanf(fp_in, "%lf", &reaction_rate[15]);
fscanf(fp_in, "%lf", &reaction_rate[16]);
fscanf(fp_in, "%lf", &reaction_rate[17]);
fscanf(fp_in, "%lf", &reaction_rate[18]);
fscanf(fp_in, "%lf", &reaction_rate[19]);
fscanf(fp_in, "%lf", &reaction_rate[20]);
fscanf(fp_in, "%lf", &reaction_rate[21]);
fscanf(fp_in, "%lf", &reaction_rate[22]);
fscanf(fp_in, "%lf", &reaction_rate[23]);
fscanf(fp_in, "%lf", &reaction_rate[24]);
fscanf(fp_in, "%lf", &reaction_rate[25]);
fscanf(fp_in, "%lf", &reaction_rate[26]);
fscanf(fp_in, "%lf", &reaction_rate[27]);
fscanf(fp_in, "%lf", &reaction_rate[28]);
fscanf(fp_in, "%lf", &reaction_rate[29]);
fscanf(fp_in, "%lf", &reaction_rate[30]);
fscanf(fp_in, "%lf", &reaction_rate[31]);
fscanf(fp_in, "%lf", &reaction_rate[32]);
fscanf(fp_in, "%lf", &reaction_rate[33]);
fscanf(fp_in, "%lf", &reaction_rate[34]);
fscanf(fp_in, "%lf", &reaction_rate[35]);
fscanf(fp_in, "%lf", &reaction_rate[36]);
fscanf(fp_in, "%lf", &reaction_rate[37]);
fscanf(fp_in, "%lf", &reaction_rate[38]);
fscanf(fp_in, "%lf", &reaction_rate[39]);
fscanf(fp_in, "%lf", &reaction_rate[40]);
fscanf(fp_in, "%lf", &reaction_rate[41]);
fscanf(fp_in, "%lf", &reaction_rate[42]);
fscanf(fp_in, "%lf", &reaction_rate[43]);
fscanf(fp_in, "%lf", &reaction_rate[44]);
fscanf(fp_in, "%lf", &reaction_rate[45]);
fscanf(fp_in, "%lf", &reaction_rate[46]);
fscanf(fp_in, "%lf", &reaction_rate[47]);
fscanf(fp_in, "%lf", &reaction_rate[48]);
fscanf(fp_in, "%lf", &reaction_rate[49]);
fscanf(fp_in, "%lf", &reaction_rate[50]);
fscanf(fp_in, "%lf", &reaction_rate[51]);
fscanf(fp_in, "%lf", &reaction_rate[52]);
fscanf(fp_in, "%lf", &reaction_rate[53]);
fscanf(fp_in, "%lf", &reaction_rate[54]);
fscanf(fp_in, "%lf", &reaction_rate[55]);
fscanf(fp_in, "%lf", &reaction_rate[56]);
fscanf(fp_in, "%lf", &reaction_rate[57]);
fscanf(fp_in, "%lf", &reaction_rate[58]);
fscanf(fp_in, "%lf", &reaction_rate[59]);
fscanf(fp_in, "%lf", &reaction_rate[60]);
fscanf(fp_in, "%lf", &reaction_rate[61]);
fscanf(fp_in, "%lf", &reaction_rate[62]);
fscanf(fp_in, "%lf", &reaction_rate[63]);
fscanf(fp_in, "%lf", &reaction_rate[64]);
fscanf(fp_in, "%lf", &reaction_rate[65]);
fscanf(fp_in, "%lf", &reaction_rate[66]);
fscanf(fp_in, "%lf", &reaction_rate[67]);
fscanf(fp_in, "%lf", &reaction_rate[68]);
fscanf(fp_in, "%lf", &reaction_rate[69]);
fscanf(fp_in, "%lf", &reaction_rate[70]);
fscanf(fp_in, "%lf", &reaction_rate[71]);
fscanf(fp_in, "%lf", &reaction_rate[72]);
fscanf(fp_in, "%lf", &reaction_rate[73]);
fscanf(fp_in, "%lf", &reaction_rate[74]);
fscanf(fp_in, "%lf", &reaction_rate[75]);
fscanf(fp_in, "%lf", &reaction_rate[76]);
fscanf(fp_in, "%lf", &reaction_rate[77]);

fclose(fp_in);



if (strcmp(r->name, "ATR1") == 0) {
*rr = reaction_rate[0];
}
else if (strcmp(r->name, "ATR2") == 0) {
*rr = reaction_rate[1];
}
else if (strcmp(r->name, "ATR3") == 0) {
*rr = reaction_rate[2];
}
else if (strcmp(r->name, "ATR4") == 0) {
*rr = reaction_rate[3];
}
else if (strcmp(r->name, "ATR5") == 0) {
*rr = reaction_rate[4];
}
else if (strcmp(r->name, "ATR6") == 0) {
*rr = reaction_rate[5];
}
else if (strcmp(r->name, "ATR7") == 0) {
*rr = reaction_rate[6];
}
else if (strcmp(r->name, "ATR8") == 0) {
*rr = reaction_rate[7];
}
else if (strcmp(r->name, "ATR9") == 0) {
*rr = reaction_rate[8];
}
else if (strcmp(r->name, "ATR10") == 0) {
*rr = reaction_rate[9];
}
else if (strcmp(r->name, "ATR11") == 0) {
*rr = reaction_rate[10];
}
else if (strcmp(r->name, "ATR12") == 0) {
*rr = reaction_rate[11];
}
else if (strcmp(r->name, "ATR13") == 0) {
*rr = reaction_rate[12];
}
else if (strcmp(r->name, "ATR14") == 0) {
*rr = reaction_rate[13];
}
else if (strcmp(r->name, "ATR15") == 0) {
*rr = reaction_rate[14];
}
else if (strcmp(r->name, "ATR16") == 0) {
*rr = reaction_rate[15];
}
else if (strcmp(r->name, "ATR17") == 0) {
*rr = reaction_rate[16];
}
else if (strcmp(r->name, "ATR18") == 0) {
*rr = reaction_rate[17];
}
else if (strcmp(r->name, "ATR19") == 0) {
*rr = reaction_rate[18];
}
else if (strcmp(r->name, "ATR20") == 0) {
*rr = reaction_rate[19];
}
else if (strcmp(r->name, "ATR21") == 0) {
*rr = reaction_rate[20];
}
else if (strcmp(r->name, "ATR22") == 0) {
*rr = reaction_rate[21];
}
else if (strcmp(r->name, "ATR23") == 0) {
*rr = reaction_rate[22];
}
else if (strcmp(r->name, "ATR24") == 0) {
*rr = reaction_rate[23];
}
else if (strcmp(r->name, "ATR25") == 0) {
*rr = reaction_rate[24];
}
else if (strcmp(r->name, "ATR26") == 0) {
*rr = reaction_rate[25];
}
else if (strcmp(r->name, "ATR27") == 0) {
*rr = reaction_rate[26];
}
else if (strcmp(r->name, "ATR28") == 0) {
*rr = reaction_rate[27];
}
else if (strcmp(r->name, "ATR29") == 0) {
*rr = reaction_rate[28];
}
else if (strcmp(r->name, "ATR30") == 0) {
*rr = reaction_rate[29];
}
else if (strcmp(r->name, "ATR31") == 0) {
*rr = reaction_rate[30];
}
else if (strcmp(r->name, "ATR32") == 0) {
*rr = reaction_rate[31];
}
else if (strcmp(r->name, "ATR33") == 0) {
*rr = reaction_rate[32];
}
else if (strcmp(r->name, "ATR34") == 0) {
*rr = reaction_rate[33];
}
else if (strcmp(r->name, "ATR35") == 0) {
*rr = reaction_rate[34];
}
else if (strcmp(r->name, "ATR36") == 0) {
*rr = reaction_rate[35];
}
else if (strcmp(r->name, "AIR1") == 0) {
*rr = reaction_rate[36];
}
else if (strcmp(r->name, "AIR2") == 0) {
*rr = reaction_rate[37];
}
else if (strcmp(r->name, "AIR3") == 0) {
*rr = reaction_rate[38];
}
else if (strcmp(r->name, "AIR4") == 0) {
*rr = reaction_rate[39];
}
else if (strcmp(r->name, "AIR5") == 0) {
*rr = reaction_rate[40];
}
else if (strcmp(r->name, "AIR6") == 0) {
*rr = reaction_rate[41];
}
else if (strcmp(r->name, "AIR7") == 0) {
*rr = reaction_rate[42];
}
else if (strcmp(r->name, "AIR8") == 0) {
*rr = reaction_rate[43];
}
else if (strcmp(r->name, "AIR9") == 0) {
*rr = reaction_rate[44];
}
else if (strcmp(r->name, "AIR10") == 0) {
*rr = reaction_rate[45];
}
else if (strcmp(r->name, "AIR11") == 0) {
*rr = reaction_rate[46];
}
else if (strcmp(r->name, "AIR12") == 0) {
*rr = reaction_rate[47];
}
else if (strcmp(r->name, "AIR13") == 0) {
*rr = reaction_rate[48];
}
else if (strcmp(r->name, "AIR14") == 0) {
*rr = reaction_rate[49];
}
else if (strcmp(r->name, "AIR15") == 0) {
*rr = reaction_rate[50];
}
else if (strcmp(r->name, "AIR16") == 0) {
*rr = reaction_rate[51];
}
else if (strcmp(r->name, "AIR17") == 0) {
*rr = reaction_rate[52];
}
else if (strcmp(r->name, "AIR18") == 0) {
*rr = reaction_rate[53];
}
else if (strcmp(r->name, "AIR19") == 0) {
*rr = reaction_rate[54];
}
else if (strcmp(r->name, "AIR20") == 0) {
*rr = reaction_rate[55];
}
else if (strcmp(r->name, "AIR21") == 0) {
*rr = reaction_rate[56];
}
else if (strcmp(r->name, "AIR22") == 0) {
*rr = reaction_rate[57];
}
else if (strcmp(r->name, "AIR23") == 0) {
*rr = reaction_rate[58];
}
else if (strcmp(r->name, "AIR24") == 0) {
*rr = reaction_rate[59];
}
else if (strcmp(r->name, "AIR25") == 0) {
*rr = reaction_rate[60];
}
else if (strcmp(r->name, "AIR26") == 0) {
*rr = reaction_rate[61];
}
else if (strcmp(r->name, "AIR27") == 0) {
*rr = reaction_rate[62];
}
else if (strcmp(r->name, "AIR28") == 0) {
*rr = reaction_rate[63];
}
else if (strcmp(r->name, "AIR29") == 0) {
*rr = reaction_rate[64];
}
else if (strcmp(r->name, "AIR30") == 0) {
*rr = reaction_rate[65];
}
else if (strcmp(r->name, "AIR31") == 0) {
*rr = reaction_rate[66];
}
else if (strcmp(r->name, "AIR32") == 0) {
*rr = reaction_rate[67];
}
else if (strcmp(r->name, "AIR33") == 0) {
*rr = reaction_rate[68];
}
else if (strcmp(r->name, "AIR34") == 0) {
*rr = reaction_rate[69];
}
else if (strcmp(r->name, "AIR35") == 0) {
*rr = reaction_rate[70];
}
else if (strcmp(r->name, "AIR36") == 0) {
*rr = reaction_rate[71];
}
else if (strcmp(r->name, "AIR37") == 0) {
*rr = reaction_rate[72];
}
else if (strcmp(r->name, "AIR38") == 0) {
*rr = reaction_rate[73];
}
else if (strcmp(r->name, "AIR39") == 0) {
*rr = reaction_rate[74];
}
else if (strcmp(r->name, "AIR40") == 0) {
*rr = reaction_rate[75];
}
else if (strcmp(r->name, "AIR41") == 0) {
*rr = reaction_rate[76];
}
else if (strcmp(r->name, "AIR42") == 0) {
*rr = reaction_rate[77];
}
else {
*rr = 0;
}
}

And here is my python code:


from tkinter import END
from IPython import get_ipython
import numpy as np
import cantera as ct
# import os
# import sys
# import time

# get_ipython().magic('reset -sf')

def calculate_reaction_rate_ATR(temperature, pressure, concentration):
gas = ct.Solution('methane_pox_on_pt.yaml','gas')
surf = ct.Interface('methane_pox_on_pt.yaml', 'Pt_surf',[gas])

surf.TP = temperature, pressure
# gas = surf.adjacent['gas']
gas.TPY = temperature, pressure, concentration

surf.advance_coverages(0.01)
# Get reaction rates
reaction_rates = surf.net_rates_of_progress
# def write_reaction_rates_to_file(reaction_rates, filename):
# with open(filename, 'w') as file:
# for rate in reaction_rates:
# file.write(str(rate) + '\n')
return reaction_rates


def calculate_reaction_rate_AIR(temperature, pressure, concentration):
gas = ct.Solution('sm_Ni.yaml','gas')
surf = ct.Interface('sm_Ni.yaml', 'surf',[gas])

surf.TP = temperature, pressure
# gas = surf.adjacent['gas']
gas.TPY = temperature, pressure, concentration

surf.advance_coverages(0.01)
# Get reaction rates
reaction_rates = surf.net_rates_of_progress
return reaction_rates

def calculate_reaction_rate_Other(temperature, pressure, concentration):
reaction_rates = [0]
return reaction_rates

with open("fluent_data.txt", "r") as f:
f_list = [float(i) for line in f for i in line.split(',') if i.strip()]
species_concentrations = f_list[0:7]
temperature = f_list[7]
pressure = f_list[8]
f.close()

test_array = [0,0,0,0,0,0,0]
if species_concentrations != test_array:
reaction_rate_ATR = calculate_reaction_rate_ATR(temperature, pressure, species_concentrations)
reaction_rate_AIR = calculate_reaction_rate_AIR(temperature, pressure, species_concentrations)
else:
reaction_rate_ATR = [0.5] * 36
reaction_rate_AIR = [0.5] * 42

with open("reaction_rate.txt", "w+") as f:
for rr in reaction_rate_ATR:
f.write(str(rr) + "\n")
for rr in reaction_rate_AIR:
f.write(str(rr) + "\n")
f.close()


When I compile the udf, the error is below:
PermissionError: [Errno 13] Permission denied: 'reaction_rate.txt'.

I hope I described the issue clearly, can anyone help me with this error?

Thank you