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Updadist #1622

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ef7b39d
inside out distillation algorithm
EvenSol Nov 2, 2025
f9b65f9
upda
EvenSol Nov 2, 2025
0bd5fe1
Merge branch 'master' into updadist
EvenSol Nov 2, 2025
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177 changes: 153 additions & 24 deletions src/main/java/neqsim/process/equipment/distillation/DistillationColumn.java
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Original file line number Diff line number Diff line change
Expand Up @@ -58,17 +58,29 @@ public class DistillationColumn extends ProcessEquipmentBaseClass implements Dis
private static final int POLISH_ITERATION_MARGIN = 6;
/** Multiplier governing how much the solver can extend beyond the nominal iteration budget. */
private static final int ITERATION_OVERFLOW_MULTIPLIER = 12;
/** Recommended base temperature tolerance for adaptive defaults. */
private static final double DEFAULT_TEMPERATURE_TOLERANCE = 4.0e-3;
/** Recommended base mass balance tolerance for adaptive defaults. */
private static final double DEFAULT_MASS_BALANCE_TOLERANCE = 1.6e-2;
/** Recommended base enthalpy balance tolerance for adaptive defaults. */
private static final double DEFAULT_ENTHALPY_BALANCE_TOLERANCE = 1.6e-2;
double condenserCoolingDuty = 10.0;
private double reboilerTemperature = 273.15;
private double condenserTemperature = 270.15;
double topTrayPressure = -1.0;

/** Temperature convergence tolerance. */
private double temperatureTolerance = 1.0e-3;
private double temperatureTolerance = DEFAULT_TEMPERATURE_TOLERANCE;
/** Mass balance convergence tolerance. */
private double massBalanceTolerance = 5.0e-3;
private double massBalanceTolerance = DEFAULT_MASS_BALANCE_TOLERANCE;
/** Enthalpy balance convergence tolerance. */
private double enthalpyBalanceTolerance = 5.0e-3;
private double enthalpyBalanceTolerance = DEFAULT_ENTHALPY_BALANCE_TOLERANCE;
/** Track whether temperature tolerance has been manually overridden. */
private boolean temperatureToleranceCustomized = false;
/** Track whether mass balance tolerance has been manually overridden. */
private boolean massBalanceToleranceCustomized = false;
/** Track whether enthalpy balance tolerance has been manually overridden. */
private boolean enthalpyBalanceToleranceCustomized = false;

/** Available solving strategies for the column. */
public enum SolverType {
Expand Down Expand Up @@ -428,9 +440,9 @@ private void solveSequential(UUID id, double initialRelaxation) {
int overflowBand = Math.max(overflowIncrement, numberOfTrays);
int maxIterationLimit = Math.max(iterationLimit, maxNumberOfIterations)
+ overflowBand * ITERATION_OVERFLOW_MULTIPLIER;
double baseTempTolerance = temperatureTolerance;
double baseMassTolerance = massBalanceTolerance;
double baseEnergyTolerance = enthalpyBalanceTolerance;
double baseTempTolerance = getEffectiveTemperatureTolerance();
double baseMassTolerance = getEffectiveMassBalanceTolerance();
double baseEnergyTolerance = getEffectiveEnthalpyBalanceTolerance();
double polishTempTolerance = Math.min(baseTempTolerance, TEMPERATURE_POLISH_TARGET);
double polishMassTolerance = Math.min(baseMassTolerance, MASS_POLISH_TARGET);
double polishEnergyTolerance = Math.min(baseEnergyTolerance, ENERGY_POLISH_TARGET);
Expand Down Expand Up @@ -501,9 +513,9 @@ private void solveSequential(UUID id, double initialRelaxation) {
massEnergyEvaluated = true;
}

double tempScaled = err / temperatureTolerance;
double massScaled = massErr / massBalanceTolerance;
double energyScaled = energyErr / enthalpyBalanceTolerance;
double tempScaled = err / baseTempTolerance;
double massScaled = massErr / baseMassTolerance;
double energyScaled = energyErr / baseEnergyTolerance;
double combinedResidual = Math.max(tempScaled, massScaled);
if (Double.isFinite(energyScaled)) {
combinedResidual =
Expand Down Expand Up @@ -582,6 +594,90 @@ private int computeIterationLimit() {
return Math.max(Math.max(1, maxNumberOfIterations), trayBasedLimit);
}

/**
* Derive the effective temperature tolerance based on column complexity unless overridden.
*
* @return adaptive temperature tolerance in Kelvin
*/
private double getEffectiveTemperatureTolerance() {
if (temperatureToleranceCustomized) {
return temperatureTolerance;
}
return DEFAULT_TEMPERATURE_TOLERANCE * computeToleranceComplexityMultiplier();
}

/**
* Derive the effective mass balance tolerance based on column complexity unless overridden.
*
* @return adaptive mass balance tolerance (relative)
*/
private double getEffectiveMassBalanceTolerance() {
if (massBalanceToleranceCustomized) {
return massBalanceTolerance;
}
return DEFAULT_MASS_BALANCE_TOLERANCE * computeToleranceComplexityMultiplier();
}

/**
* Derive the effective enthalpy balance tolerance based on column complexity unless overridden.
*
* @return adaptive energy balance tolerance (relative)
*/
private double getEffectiveEnthalpyBalanceTolerance() {
if (enthalpyBalanceToleranceCustomized) {
return enthalpyBalanceTolerance;
}
return DEFAULT_ENTHALPY_BALANCE_TOLERANCE * computeToleranceComplexityMultiplier();
}

/**
* Estimate a scaling factor that reflects the degree of distillation complexity.
*
* <p>The factor increases with the number of theoretical stages and independent feed streams and
* is bounded to avoid overly loose convergence criteria.</p>
*
* @return scaling multiplier for recommended tolerances
*/
private double computeToleranceComplexityMultiplier() {
int stageCount = Math.max(1, getEffectiveStageCount());
double stageMultiplier = 1.0 + Math.max(0, stageCount - 3) * 0.06;

int feedCount = Math.max(0, getTotalFeedCount());
double feedMultiplier = 1.0 + Math.max(0, feedCount - 1) * 0.25;

double combined = Math.max(stageMultiplier, feedMultiplier);
return Math.min(2.5, combined);
}

/**
* Count the number of simple trays, excluding optional reboiler and condenser sections.
*
* @return effective number of equilibrium stages
*/
private int getEffectiveStageCount() {
int stageCount = numberOfTrays;
if (hasReboiler && stageCount > 0) {
stageCount--;
}
if (hasCondenser && stageCount > 0) {
stageCount--;
}
return Math.max(0, stageCount);
}

/**
* Count connected feed streams across all trays.
*
* @return total number of feeds currently attached to the column
*/
private int getTotalFeedCount() {
int total = 0;
for (List<StreamInterface> feeds : feedStreams.values()) {
total += feeds.size();
}
return total;
}

/**
* Decide whether mass and energy balance residuals should be recomputed this iteration.
*
Expand Down Expand Up @@ -700,9 +796,9 @@ private void solveInsideOut(UUID id) {
int overflowBand = Math.max(overflowIncrement, numberOfTrays);
int maxIterationLimit = Math.max(iterationLimit, maxNumberOfIterations)
+ overflowBand * ITERATION_OVERFLOW_MULTIPLIER;
double baseTempTolerance = temperatureTolerance;
double baseMassTolerance = massBalanceTolerance;
double baseEnergyTolerance = enthalpyBalanceTolerance;
double baseTempTolerance = getEffectiveTemperatureTolerance();
double baseMassTolerance = getEffectiveMassBalanceTolerance();
double baseEnergyTolerance = getEffectiveEnthalpyBalanceTolerance();
double polishTempTolerance = Math.min(baseTempTolerance, TEMPERATURE_POLISH_TARGET);
double polishMassTolerance = Math.min(baseMassTolerance, MASS_POLISH_TARGET);
double polishEnergyTolerance = Math.min(baseEnergyTolerance, ENERGY_POLISH_TARGET);
Expand Down Expand Up @@ -770,9 +866,9 @@ private void solveInsideOut(UUID id) {
massEnergyEvaluated = true;
}

double tempScaled = err / temperatureTolerance;
double massScaled = massErr / massBalanceTolerance;
double energyScaled = energyErr / enthalpyBalanceTolerance;
double tempScaled = err / baseTempTolerance;
double massScaled = massErr / baseMassTolerance;
double energyScaled = energyErr / baseEnergyTolerance;
double combinedResidual = Math.max(tempScaled, massScaled);
if (Double.isFinite(energyScaled)) {
combinedResidual =
Expand Down Expand Up @@ -882,11 +978,11 @@ public void runBroyden(UUID id) {

int baseIterationLimit = computeIterationLimit();
int iterationLimit = baseIterationLimit;
int polishIterationLimit = baseIterationLimit
+ Math.max(POLISH_ITERATION_MARGIN, (int) Math.ceil(0.5 * numberOfTrays));
double baseTempTolerance = temperatureTolerance;
double baseMassTolerance = massBalanceTolerance;
double baseEnergyTolerance = enthalpyBalanceTolerance;
int polishIterationLimit = baseIterationLimit
+ Math.max(POLISH_ITERATION_MARGIN, (int) Math.ceil(0.5 * numberOfTrays));
double baseTempTolerance = getEffectiveTemperatureTolerance();
double baseMassTolerance = getEffectiveMassBalanceTolerance();
double baseEnergyTolerance = getEffectiveEnthalpyBalanceTolerance();
double polishTempTolerance = Math.min(baseTempTolerance, TEMPERATURE_POLISH_TARGET);
double polishMassTolerance = Math.min(baseMassTolerance, MASS_POLISH_TARGET);
double polishEnergyTolerance = Math.min(baseEnergyTolerance, ENERGY_POLISH_TARGET);
Expand Down Expand Up @@ -1105,7 +1201,7 @@ public void setBottomPressure(double bottomPressure) {
/** {@inheritDoc} */
@Override
public boolean solved() {
return (err < temperatureTolerance);
return (err < getEffectiveTemperatureTolerance());
}

/**
Expand Down Expand Up @@ -1159,7 +1255,25 @@ public double getLastSolveTimeSeconds() {
* @return mass balance tolerance
*/
public double getMassBalanceTolerance() {
return massBalanceTolerance;
return getEffectiveMassBalanceTolerance();
}

/**
* Control whether the solver enforces the energy balance tolerance when determining convergence.
*
* @param enforce {@code true} to require the energy residual to satisfy the configured tolerance
*/
public void setEnforceEnergyBalanceTolerance(boolean enforce) {
this.enforceEnergyBalanceTolerance = enforce;
}

/**
* Check if the solver currently enforces the energy balance tolerance during convergence checks.
*
* @return {@code true} if the energy residual must satisfy its tolerance before convergence
*/
public boolean isEnforceEnergyBalanceTolerance() {
return enforceEnergyBalanceTolerance;
}

/**
Expand All @@ -1186,7 +1300,7 @@ public boolean isEnforceEnergyBalanceTolerance() {
* @return enthalpy balance tolerance
*/
public double getEnthalpyBalanceTolerance() {
return enthalpyBalanceTolerance;
return getEffectiveEnthalpyBalanceTolerance();
}

/**
Expand All @@ -1195,7 +1309,7 @@ public double getEnthalpyBalanceTolerance() {
* @return temperature tolerance in Kelvin
*/
public double getTemperatureTolerance() {
return temperatureTolerance;
return getEffectiveTemperatureTolerance();
}

/**
Expand Down Expand Up @@ -1360,6 +1474,7 @@ public void setDoInitializion(boolean doInitializion) {
*/
public void setTemperatureTolerance(double tol) {
this.temperatureTolerance = tol;
this.temperatureToleranceCustomized = true;
}

/**
Expand All @@ -1369,6 +1484,7 @@ public void setTemperatureTolerance(double tol) {
*/
public void setMassBalanceTolerance(double tol) {
this.massBalanceTolerance = tol;
this.massBalanceToleranceCustomized = true;
}

/**
Expand All @@ -1378,6 +1494,19 @@ public void setMassBalanceTolerance(double tol) {
*/
public void setEnthalpyBalanceTolerance(double tol) {
this.enthalpyBalanceTolerance = tol;
this.enthalpyBalanceToleranceCustomized = true;
}

/**
* Restore adaptive default tolerances, discarding manual overrides.
*/
public void resetToleranceOverrides() {
temperatureToleranceCustomized = false;
massBalanceToleranceCustomized = false;
enthalpyBalanceToleranceCustomized = false;
temperatureTolerance = DEFAULT_TEMPERATURE_TOLERANCE;
massBalanceTolerance = DEFAULT_MASS_BALANCE_TOLERANCE;
enthalpyBalanceTolerance = DEFAULT_ENTHALPY_BALANCE_TOLERANCE;
}

/**
Expand Down
9 changes: 5 additions & 4 deletions src/test/java/neqsim/process/equipment/distillation/DistillationColumnTest.java
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Original file line number Diff line number Diff line change
Expand Up @@ -82,7 +82,7 @@ public void testRun() {
column.setTopPressure(1.12);
column.setBottomPressure(1.12);
column.setInternalDiameter(0.56);
column.setMaxNumberOfIterations(40);
column.setMaxNumberOfIterations(30);
column.run();

double waterFlowRateInColumn =
Expand Down Expand Up @@ -153,7 +153,7 @@ public void deethanizerTest() {
column.getReboiler().setOutTemperature(105.0 + 273.15);
column.setTopPressure(30.0);
column.setBottomPressure(32.0);
column.setMaxNumberOfIterations(50);
column.setMaxNumberOfIterations(35);
column.run();
column.run();

Expand Down Expand Up @@ -201,6 +201,7 @@ public void debutanizerTest() {
column.getReboiler().setOutTemperature(gasToDbutanizer.getTemperature() + 50.0);
column.setTopPressure(9.0);
column.setBottomPressure(13.0);
column.setMaxNumberOfIterations(30);
column.run();
// ((Condenser) column.getCondenser()).getProductOutStream().getFluid().prettyPrint();

Expand Down Expand Up @@ -239,7 +240,7 @@ public void insideOutSolverMatchesStandardOnDeethanizerCase() {
direct.getReboiler().setOutTemperature(105.0 + 273.15);
direct.setTopPressure(30.0);
direct.setBottomPressure(32.0);
direct.setMaxNumberOfIterations(50);
direct.setMaxNumberOfIterations(35);
direct.run();

Stream insideOutFeed = new Stream("insideOutFeed", baseGas.clone());
Expand All @@ -251,7 +252,7 @@ public void insideOutSolverMatchesStandardOnDeethanizerCase() {
insideOut.getReboiler().setOutTemperature(105.0 + 273.15);
insideOut.setTopPressure(30.0);
insideOut.setBottomPressure(32.0);
insideOut.setMaxNumberOfIterations(50);
insideOut.setMaxNumberOfIterations(35);
insideOut.setSolverType(DistillationColumn.SolverType.INSIDE_OUT);
insideOut.run();

Expand Down
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