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Refactor reactor class to improve NaN handling and removed magic numbers

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p.vanderwilt
2025-07-04 16:03:42 +02:00
parent 4b49d10763
commit 6755f2bd28
1 changed files with 23 additions and 18 deletions
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41
src/reactor_class.js
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@@ -1,11 +1,14 @@
const ASM3 = require('./asm3_class.js')
const { create, all } = require('mathjs')
const ASM3 = require('./asm3_class.js');
const { create, all } = require('mathjs');
const config = {
matrix: 'Array' // use Array as the matrix type
}
};
const math = create(all, config)
const math = create(all, config);
const OXYGEN_INDEX = 0;
const NUM_SPECIES = 13;
/**
* Assert that no NaN values are present in an array.
@@ -35,7 +38,7 @@ class Reactor {
this.Vl = config.volume; // fluid volume reactor [m3]
this.Fs = Array(config.n_inlets).fill(0.0); // fluid debits per inlet [m3 d-1]
this.Cs_in = Array.from(Array(config.n_inlets), () => new Array(13).fill(0.0)); // composition influents
this.Cs_in = Array.from(Array(config.n_inlets), () => new Array(NUM_SPECIES).fill(0.0)); // composition influents
this.OTR = 0.0; // oxygen transfer rate [g O2 d-1]
this.kla = config.kla; // if NaN, use externaly provided OTR [d-1]
@@ -136,15 +139,17 @@ class Reactor_CSTR extends Reactor {
* @returns {Array} - New reactor state.
*/
tick(time_step) { // tick reactor state using forward Euler method
const r = this.asm.compute_dC(this.state);
const dC_in = math.multiply(math.divide([this.Fs], this.Vl), this.Cs_in)[0];
const dC_out = math.multiply(-1 * math.sum(this.Fs) / this.Vl, this.state);
const t_O = Array(13).fill(0.0);
t_O[0] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[0]); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR
const inflow = math.multiply(math.divide([this.Fs], this.Vl), this.Cs_in)[0];
const outflow = math.multiply(-1 * math.sum(this.Fs) / this.Vl, this.state);
const reaction = this.asm.compute_dC(this.state);
const transfer = Array(NUM_SPECIES).fill(0.0);
transfer[OXYGEN_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[OXYGEN_INDEX]); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR
const dC_total = math.multiply(math.add(dC_in, dC_out, r, t_O), time_step);
const dC_total = math.multiply(math.add(inflow, outflow, reaction, transfer), time_step);
assertNoNaN(dC_total, "change in state");
this.state = this._arrayClip2Zero(math.add(this.state, dC_total)); // clip value element-wise to avoid negative concentrations
assertNoNaN(this.state, "new state");
return this.state;
}
}
@@ -171,9 +176,9 @@ class Reactor_PFR extends Reactor {
this.D = 0.0; // axial dispersion [m2 d-1]
this.D_op = this._makeDoperator(true, true);
this.D2_op = this._makeD2operator();
assertNoNaN(this.D_op, "Derivative operator");
this.D2_op = this._makeD2operator();
assertNoNaN(this.D2_op, "Second derivative operator");
}
@@ -219,25 +224,25 @@ class Reactor_PFR extends Reactor {
const dispersion = math.multiply(this.D / (this.d_x * this.d_x), this.D2_op, this.state);
const advection = math.multiply(-1 * math.sum(this.Fs) / (this.A * this.d_x), this.D_op, this.state);
const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice));
const transfer = Array.from(Array(this.n_x), () => new Array(13).fill(0.0));
const transfer = Array.from(Array(this.n_x), () => new Array(NUM_SPECIES).fill(0.0));
assertNoNaN(dispersion, "dispersion");
assertNoNaN(advection, "advection");
assertNoNaN(reaction, "reaction");
if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR
transfer.forEach((x) => { x[0] = this.OTR; });
transfer.forEach((x) => { x[OXYGEN_INDEX] = this.OTR; });
} else {
transfer.forEach((x, i) => { x[0] = this._calcOTR(this.state[i][0]); });
transfer.forEach((x, i) => { x[OXYGEN_INDEX] = this._calcOTR(this.state[i][OXYGEN_INDEX]); });
}
const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step);
const stateNew = math.add(this.state, dC_total);
assertNoNaN(dC_total, "change in state");
const stateNew = math.add(this.state, dC_total);
assertNoNaN(stateNew, "new state");
this._applyBoundaryConditions(stateNew);
assertNoNaN(stateNew, "new state post BC");
this.state = this._arrayClip2Zero(stateNew);