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Add debug assertions for state changes in Reactor classes

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p.vanderwilt
2025-07-04 17:42:31 +02:00
parent a2cfb20e2c
commit fe3add4007
1 changed files with 17 additions and 14 deletions
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27
src/reactor_class.js
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@@ -10,6 +10,7 @@ const math = create(all, config);
const S_O_INDEX = 0; const S_O_INDEX = 0;
const NUM_SPECIES = 13; const NUM_SPECIES = 13;
const DEBUG = false;
class Reactor { class Reactor {
/** /**
@@ -129,11 +130,12 @@ class Reactor_CSTR extends Reactor {
const transfer = Array(NUM_SPECIES).fill(0.0); const transfer = Array(NUM_SPECIES).fill(0.0);
transfer[S_O_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[S_O_INDEX]); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR transfer[S_O_INDEX] = isNaN(this.kla) ? this.OTR : this._calcOTR(this.state[S_O_INDEX]); // calculate OTR if kla is not NaN, otherwise use externaly calculated OTR
const dC_total = math.multiply(math.add(inflow, outflow, reaction, transfer), 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 this.state = this._arrayClip2Zero(math.add(this.state, dC_total)); // clip value element-wise to avoid negative concentrations
if(DEBUG){
assertNoNaN(dC_total, "change in state");
assertNoNaN(this.state, "new state"); assertNoNaN(this.state, "new state");
}
return this.state; return this.state;
} }
} }
@@ -194,8 +196,9 @@ class Reactor_PFR extends Reactor {
const BC_gradient = Array(this.n_x).fill(0); const BC_gradient = Array(this.n_x).fill(0);
BC_gradient[0] = -1; BC_gradient[0] = -1;
BC_gradient[1] = 1; BC_gradient[1] = 1;
let Pe = this.length * math.sum(this.Fs) / (this.D * this.A) let Pe = this.length * math.sum(this.Fs) / (this.D * this.A);
const BC_dispersion = math.multiply((1 - (1 + 4*this.volume/math.sum(this.Fs)/Pe)^0.5) / Pe, [BC_gradient], state)[0]; let residence_time = this.volume/math.sum(this.Fs);
const BC_dispersion = math.multiply((1 - (1 + 4*residence_time/Pe)^0.5) / (Pe*this.d_x), [BC_gradient], state)[0];
state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val); state[0] = math.add(BC_C_in, BC_dispersion).map(val => val < 0 ? 0 : val);
} else { // Neumann BC (no flux) } else { // Neumann BC (no flux)
state[0] = state[1]; state[0] = state[1];
@@ -215,10 +218,6 @@ class Reactor_PFR extends Reactor {
const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice)); const reaction = this.state.map((state_slice) => this.asm.compute_dC(state_slice));
const transfer = Array.from(Array(this.n_x), () => new Array(NUM_SPECIES).fill(0)); const transfer = Array.from(Array(this.n_x), () => new Array(NUM_SPECIES).fill(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 if (isNaN(this.kla)) { // calculate OTR if kla is not NaN, otherwise use externally calculated OTR
transfer.forEach((x) => { x[S_O_INDEX] = this.OTR; }); transfer.forEach((x) => { x[S_O_INDEX] = this.OTR; });
} else { } else {
@@ -226,13 +225,17 @@ class Reactor_PFR extends Reactor {
} }
const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step); const dC_total = math.multiply(math.add(dispersion, advection, reaction, transfer), time_step);
assertNoNaN(dC_total, "change in state");
const stateNew = math.add(this.state, dC_total); const stateNew = math.add(this.state, dC_total);
assertNoNaN(stateNew, "new state");
this._applyBoundaryConditions(stateNew); this._applyBoundaryConditions(stateNew);
if (DEBUG) {
assertNoNaN(dispersion, "dispersion");
assertNoNaN(advection, "advection");
assertNoNaN(reaction, "reaction");
assertNoNaN(dC_total, "change in state");
assertNoNaN(stateNew, "new state post BC"); assertNoNaN(stateNew, "new state post BC");
}
this.state = this._arrayClip2Zero(stateNew); this.state = this._arrayClip2Zero(stateNew);
return stateNew; return stateNew;