Regression test property flash

.vscode/settings.json

@@ -1,15 +1,15 @@
 {
-    "java.configuration.updateBuildConfiguration": "interactive",
-    "[java]": {
-        "editor.defaultFormatter": "redhat.java",
-        "editor.formatOnSave": true,
-    },
-    "java.format.settings.url": "https://raw.githubusercontent.com/google/styleguide/gh-pages/eclipse-java-google-style.xml",
-    "java.saveActions.organizeImports": true,
-    "editor.tabSize": 2,
-    "editor.insertSpaces": true,
-    "editor.detectIndentation": false,
-    "java.checkstyle.version": "10.9.3",
-    "java.checkstyle.configuration": "${workspaceFolder}/checkstyle_neqsim.xml",
-    "java.debug.settings.hotCodeReplace": "never"
-}
+  "java.configuration.updateBuildConfiguration": "interactive",
+  "[java]": {
+    "editor.defaultFormatter": "redhat.java",
+    "editor.formatOnSave": true,
+  },
+  "java.format.settings.url": "https://raw.githubusercontent.com/google/styleguide/gh-pages/eclipse-java-google-style.xml",
+  "java.saveActions.organizeImports": true,
+  "editor.tabSize": 2,
+  "editor.insertSpaces": true,
+  "editor.detectIndentation": false,
+  "java.checkstyle.version": "10.9.3",
+  "java.checkstyle.configuration": "${workspaceFolder}/checkstyle_neqsim.xml",
+  "java.debug.settings.hotCodeReplace": "never"
+}

pom.xml

@@ -99,6 +99,12 @@
 			<version>53.0.0</version>
 			<scope>provided</scope>
 		</dependency>
+		<dependency>
+			<groupId>com.google.code.gson</groupId>
+			<artifactId>gson</artifactId>
+			<version>2.9.0</version>
+			<scope>test</scope>
+		</dependency>
 	</dependencies>
 	<build>
 		<plugins>

pomJava8.xml

@@ -99,6 +99,12 @@
 			<version>48.4.2</version>
 			<scope>provided</scope>
 		</dependency>
+		<dependency>
+			<groupId>com.google.code.gson</groupId>
+			<artifactId>gson</artifactId>
+			<version>2.9.0</version>
+			<scope>test</scope>
+		</dependency>
 	</dependencies>
 	<build>
 		<plugins>

src/main/java/neqsim/thermo/phase/PhaseInterface.java

@@ -784,7 +784,7 @@ public default double getExessGibbsEnergySymetric() {
 
   /**
    * <p>
-   * setEmptyFluid.
+   * Set the flow rate (moles) of all components to zero.
    * </p>
    */
   public void setEmptyFluid();

src/main/java/neqsim/thermo/system/SystemInterface.java

@@ -471,7 +471,7 @@ public default void removeMoles() {
   }
 
   /**
-   * Set the flow rate of all components to zero.
+   * Set the flow rate (moles) of all components to zero.
    */
   public void setEmptyFluid();
 
@@ -1096,9 +1096,9 @@ public void addPlusFraction(String componentName, double numberOfMoles, double m
    *
    * @param name Name of the component to be added. See NeqSim database for component in the
    *        database.
+   * @param value a double
    * @param unitName the unit of rate (sported units are kg/sec, mol/sec, Nlitre/min, kg/hr,
    *        Sm^3/hr, Sm^3/day, MSm^3/day ..
-   * @param value a double
    */
   public void addComponent(String name, double value, String unitName);
 
@@ -1107,7 +1107,8 @@ public void addPlusFraction(String componentName, double numberOfMoles, double m
    * addComponent.
    * </p>
    *
-   * @param name a {@link java.lang.String} object
+   * @param name Name of the component to be added. See NeqSim database for component in the
+   *        database.
    * @param moles a double
    * @param TC a double
    * @param PC a double

src/main/java/neqsim/thermo/system/SystemProperties.java

@@ -184,7 +184,7 @@ public SystemProperties(SystemInterface fluid) {
   }
 
   /**
-   * Get property names and values as a map
+   * Get property names and values as a map.
    *
    * @return map of property name and values
    */
@@ -197,7 +197,7 @@ public HashMap<String, Double> getProperties() {
   }
 
   /**
-   * Getter for property values
+   * Getter for property values.
    *
    * @return Systemproperty values
    */
@@ -206,7 +206,7 @@ public Double[] getValues() {
   }
 
   /**
-   * Get names of properties
+   * Get names of properties.
    *
    * @return Array of names of properties
    */

src/main/java/neqsim/thermo/system/SystemThermo.java

@@ -1306,7 +1306,7 @@ public void addComponent(String componentName, double value, String name, int ph
   @Override
   public void addComponent(int index, double moles) {
     if (index >= getPhase(0).getNumberOfComponents()) {
-      logger.error("componentIndex higher than number of components in database");
+      logger.error("componentIndex higher than number of components in system");
       return;
     }
     setTotalNumberOfMoles(getTotalNumberOfMoles() + moles);
@@ -1321,7 +1321,7 @@ public void addComponent(int index, double moles) {
   @Override
   public void addComponent(int index, double moles, int phaseNumber) {
     if (index >= getPhase(0).getNumberOfComponents()) {
-      logger.error("componentIndex higher than number of components in database");
+      logger.error("componentIndex higher than number of components in system");
       return;
     }
     double k = 1.0;
@@ -1334,6 +1334,8 @@ public void addComponent(int index, double moles, int phaseNumber) {
       }
       phaseArray[phaseIndex[i]].addMolesChemReac(index, moles * k, moles);
     }
+
+
     setTotalNumberOfMoles(getTotalNumberOfMoles() + moles);
   }
 

src/main/java/neqsim/thermodynamicOperations/ThermodynamicOperations.java

@@ -1968,27 +1968,43 @@ public CalculationResult propertyFlash(List<Double> Spec1, List<Double> Spec2, i
       flashType = null;
     }
 
+
     Double[][] fluidProperties = new Double[Spec1.size()][SystemProperties.nCols];
     String[] calculationError = new String[Spec1.size()];
 
     Double[] sum = new Double[Spec1.size()];
 
-    if (onlineFractions != null) {
+    // Verify that sum of fractions equals 1/100, i.e., assume percentages
+    Boolean hasOnlineFractions = onlineFractions != null;
+    if (hasOnlineFractions) {
+      double range = 5;
       for (int t = 0; t < sum.length; t++) {
         sum[t] = 0.0;
         for (int comp = 0; comp < onlineFractions.size(); comp++) {
           sum[t] = sum[t] + onlineFractions.get(comp).get(t).doubleValue();
         }
+        if (!((sum[t] >= 1 - range / 100 && sum[t] <= 1 + range / 100)
+            || (sum[t] >= 100 - range && sum[t] <= 100 + range))) {
+          calculationError[t] = "Sum of fractions must be approximately 1 or 100, currently ("
+              + String.valueOf(sum[t]) + ")";
+        }
       }
-
       if (this.system.getNumberOfMoles() == 0) {
         this.system.setTotalNumberOfMoles(1);
       }
     } else {
-      double[] fraction = this.system.getMolarComposition();
-      sum[0] = 0.0;
-      for (int comp = 0; comp < fraction.length; comp++) {
-        sum[0] = sum[0] + fraction[comp];
+      sum[0] = this.system.getMoleFractionsSum();
+      if (sum[0] == 0) {
+        this.system.init(0);
+      }
+
+      double range = 1e-8;
+      if (!((sum[0] >= 1 - range && sum[0] <= 1 + range)
+          || (sum[0] >= 100 - range && sum[0] <= 100 + range))) {
+        for (int t = 0; t < Spec1.size(); t++) {
+          calculationError[t] = "Sum of fractions must be equal to 1 or 100, currently ("
+              + String.valueOf(sum[0]) + ")";
+        }
       }
     }
 
@@ -2008,35 +2024,26 @@ public CalculationResult propertyFlash(List<Double> Spec1, List<Double> Spec2, i
           continue;
         }
 
-        if (onlineFractions != null) {
-          double range = 5;
-          if (!((sum[t] >= 1 - range / 100 && sum[t] <= 1 + range / 100)
-              || (sum[t] >= 100 - range && sum[t] <= 100 + range))) {
-            calculationError[t] = "Sum of fractions must be approximately 1 or 100, currently ("
-                + String.valueOf(sum[t]) + ")";
-            logger.info("Online fraction does not sum to approximately 1 or 100 for datapoint {}",
-                t);
-            continue;
-          } else {
-            // Remaining fractions will be set to 0.0
-            double[] fraction = new double[this.system.getNumberOfComponents()];
-
-            for (int comp = 0; comp < onlineFractions.size(); comp++) {
-              fraction[comp] = onlineFractions.get(comp).get(t).doubleValue();
-            }
-
-            this.system.setMolarComposition(fraction);
-            this.system.init(0);
+        // Skip if sum is not similar to 100%
+        if (calculationError[t] != null) {
+          logger.info("{}", calculationError[t]);
+          continue;
+        }
+
+        if (hasOnlineFractions) {
+          this.system.setEmptyFluid();
+
+          // Components in system with no corresponding value in onlineFractions will be zero.
+          for (int componentNumber = 0; componentNumber < onlineFractions
+              .size(); componentNumber++) {
+            this.system.addComponent(componentNumber,
+                onlineFractions.get(componentNumber).get(t).doubleValue());
           }
-        } else {
-          double range = 1e-8;
-          if (!((sum[0] >= 1 - range && sum[0] <= 1 + range)
-              || (sum[0] >= 100 - range && sum[0] <= 100 + range))) {
-            calculationError[t] = "Sum of fractions must be equal to 1 or 100, currently ("
-                + String.valueOf(sum[t]) + ")";
-            logger.info("Sum of fractions must be equal to 1 or 100 for datapoint {}", t);
-            continue;
+
+          if (this.system.getNumberOfMoles() < 1e-5) {
+            this.system.setTotalNumberOfMoles(1);
           }
+          this.system.init(0);
         }
 
         this.system.setPressure(Sp1);
@@ -2064,7 +2071,6 @@ public CalculationResult propertyFlash(List<Double> Spec1, List<Double> Spec2, i
         logger.error(ex.getMessage(), ex);
       }
     }
-
     return new CalculationResult(fluidProperties, calculationError);
   }