From af42c9c8f48788f486576dbc715d0f4b0969e768 Mon Sep 17 00:00:00 2001
From: Even Solbraa <41290109+EvenSol@users.noreply.github.com>
Date: Sun, 4 Jun 2023 11:12:15 +0200
Subject: [PATCH] Testelectrolytes eos (#720)
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

* initial work

* added more implementations

* added methods for stream and saturator

* added test for recalculation to process module

* added calc check heater/cooler

* style

* Update Heater.java

* revert

* Update Stream.java

* added check for null

* update

* fixed database parameters

* fixed db table

* added test and fixed bugs

* added test for recalc for mxer

* add test

* fixed bug

* set private

* update

* update

* use solved property remove isUpdated

* testelectrolyteEos

* added updates to test

* remove logging

* fixed error

* fix error

* fix

* fix

---------

Co-authored-by: Åsmund Våge Fannemel <34712686+asmfstatoil@users.noreply.github.com>
---
 .../ProcessEquipmentInterface.java            |   3 +
 .../neqsim/thermo/ThermodynamicModelTest.java | 127 ++++++++-------
 .../neqsim/thermo/system/SystemInterface.java |  10 ++
 .../neqsim/thermo/system/SystemThermo.java    |  12 +-
 .../system/SystemElectrolyteCPATest.java      | 154 ++++++++++++------
 .../system/SystemFurstElectrolyteEoS.java     | 127 +++++++++++++++
 6 files changed, 325 insertions(+), 108 deletions(-)
 create mode 100644 src/test/java/neqsim/thermo/system/SystemFurstElectrolyteEoS.java

diff --git a/src/main/java/neqsim/processSimulation/processEquipment/ProcessEquipmentInterface.java b/src/main/java/neqsim/processSimulation/processEquipment/ProcessEquipmentInterface.java
index 880d8e2e5..90db6e21e 100644
--- a/src/main/java/neqsim/processSimulation/processEquipment/ProcessEquipmentInterface.java
+++ b/src/main/java/neqsim/processSimulation/processEquipment/ProcessEquipmentInterface.java
@@ -37,6 +37,9 @@ public interface ProcessEquipmentInterface extends SimulationInterface {
    * <p>
    * Check if process module needs recalculating.
    * </p>
+   * 
+   * @return true or false
+   * 
    */
   public default boolean needRecalculation() {
     return true;
diff --git a/src/main/java/neqsim/thermo/ThermodynamicModelTest.java b/src/main/java/neqsim/thermo/ThermodynamicModelTest.java
index ecb0abd13..8fe472c0b 100644
--- a/src/main/java/neqsim/thermo/ThermodynamicModelTest.java
+++ b/src/main/java/neqsim/thermo/ThermodynamicModelTest.java
@@ -21,6 +21,7 @@
 public class ThermodynamicModelTest implements ThermodynamicConstantsInterface {
   private static final long serialVersionUID = 1000;
   SystemInterface system;
+  private double maxError = 1e-10;
   static Logger logger = LogManager.getLogger(ThermodynamicModelTest.class);
 
   /**
@@ -76,7 +77,7 @@ public void runTest() {
    * @return a boolean
    */
   public boolean checkFugacityCoefficients() {
-    double temp1 = 0 ;
+    double temp1 = 0;
     for (int j = 0; j < system.getNumberOfPhases(); j++) {
       for (int i = 0; i < system.getPhase(j).getNumberOfComponents(); i++) {
         temp1 += system.getPhase(j).getComponents()[i].getNumberOfMolesInPhase()
@@ -87,8 +88,8 @@ public boolean checkFugacityCoefficients() {
       temp1 -= system.getPhase(j).getGresTP() / (R * system.getTemperature());
     }
     logger.info("Testing fugacity coefficients...................");
-    //logger.info("Total fug gas : " + temp1);
-    //logger.info("Total fug liq : " + temp2);
+    // logger.info("Total fug gas : " + temp1);
+    // logger.info("Total fug liq : " + temp2);
     // logger.info("Testing fugacity coefficients...................");
     // logger.info("Total fug gas : " + temp1);
     // logger.info("Total fug liq : " + temp2);
@@ -99,11 +100,11 @@ public boolean checkFugacityCoefficients() {
     // temp1 -= system.getPhase(j).getGresTP() / (R * system.getTemperature());
     // temp2 -= system.getPhases()[1].getGresTP() / (R * system.getTemperature());
     double sum = Math.abs(temp1);
-    //logger.info("Diffference fug gas : " + temp1);
-    //logger.info("Difference fug liq : " + temp2);
     // logger.info("Diffference fug gas : " + temp1);
     // logger.info("Difference fug liq : " + temp2);
-    return Math.abs(sum) < 1e-10;
+    // logger.info("Diffference fug gas : " + temp1);
+    // logger.info("Difference fug liq : " + temp2);
+    return Math.abs(sum) < maxError;
   }
 
   /**
@@ -118,35 +119,35 @@ public boolean checkFugacityCoefficientsDn() {
     double temp1 = 0;
     double sum = 0;
     for (int k = 0; k < system.getNumberOfPhases(); k++) {
-    for (int j = 0; j < system.getPhase(k).getNumberOfComponents(); j++) {
-      temp1 = 0;
-      //temp2 = 0;
-      // temp1 +=
-      // Math.log(system.getPhases()[0].getComponents()[j].getFugacityCoefficient());
-      // temp2 +=
-      // Math.log(system.getPhases()[1].getComponents()[j].getFugacityCoefficient());
-      for (int i = 0; i < system.getPhase(k).getNumberOfComponents(); i++) {
-        temp1 += system.getPhase(k).getComponents()[i].getNumberOfMolesInPhase()
-            * system.getPhase(k).getComponents()[i].getdfugdn(j);
-        //temp2 += system.getPhases()[1].getComponents()[i].getNumberOfMolesInPhase()
-            //* system.getPhases()[1].getComponents()[i].getdfugdn(j);
-        // logger.info("fug " +
-        // system.getPhases()[1].getComponents()[i].getNumberOfMolesInPhase()*system.getPhases()[1].getComponents()[i].getdfugdn(j));
+      for (int j = 0; j < system.getPhase(k).getNumberOfComponents(); j++) {
+        temp1 = 0;
+        // temp2 = 0;
+        // temp1 +=
+        // Math.log(system.getPhases()[0].getComponents()[j].getFugacityCoefficient());
+        // temp2 +=
+        // Math.log(system.getPhases()[1].getComponents()[j].getFugacityCoefficient());
+        for (int i = 0; i < system.getPhase(k).getNumberOfComponents(); i++) {
+          temp1 += system.getPhase(k).getComponents()[i].getNumberOfMolesInPhase()
+              * system.getPhase(k).getComponents()[i].getdfugdn(j);
+          // temp2 += system.getPhases()[1].getComponents()[i].getNumberOfMolesInPhase()
+          // * system.getPhases()[1].getComponents()[i].getdfugdn(j);
+          // logger.info("fug " +
+          // system.getPhases()[1].getComponents()[i].getNumberOfMolesInPhase()*system.getPhases()[1].getComponents()[i].getdfugdn(j));
+        }
+
+
+        // logger.info("test fugdn gas : " + j + " " + temp1 + " name " +
+        // system.getPhases()[0].getComponents()[j].getComponentName());
+        // logger.info("test fugdn liq : " + j + " " + temp2);
       }
-      
-      
-      // logger.info("test fugdn gas : " + j + " " + temp1 + " name " +
-      // system.getPhases()[0].getComponents()[j].getComponentName());
-      // logger.info("test fugdn liq : " + j + " " + temp2);
     }
-  }
-  sum += Math.abs(temp1) ;
-  logger.info("Testing composition derivatives of fugacity coefficients...................");
+    sum += Math.abs(temp1);
+    logger.info("Testing composition derivatives of fugacity coefficients...................");
     logger.info("Diffference : " + sum);
     // logger.info("Testing composition derivatives of fugacity
     // coefficients...................");
     // logger.info("Difference : " + sum);
-    return Math.abs(sum) < 1e-10;
+    return Math.abs(sum) < maxError;
   }
 
   /**
@@ -162,34 +163,35 @@ public boolean checkFugacityCoefficientsDn2() {
     double sum = 0;
 
     for (int k = 0; k < system.getNumberOfPhases(); k++) {
-    for (int j = 0; j < system.getPhase(k).getNumberOfComponents(); j++) {
-      temp1 = 0;
-      //temp2 = 0;
-      // temp1 +=
-      // Math.log(system.getPhases()[0].getComponents()[j].getFugacityCoefficient());
-      // temp2 +=
-      // Math.log(system.getPhases()[1].getComponents()[j].getFugacityCoefficient());
-      for (int i = 0; i < system.getPhase(k).getNumberOfComponents(); i++) {
-        temp1 += system.getPhase(k).getComponents()[i].getdfugdn(j)
-            - system.getPhase(k).getComponents()[j].getdfugdn(i);
-        //temp2 += system.getPhases()[1].getComponents()[i].getdfugdn(j)
-           // - system.getPhases()[1].getComponents()[j].getdfugdn(i);
+      for (int j = 0; j < system.getPhase(k).getNumberOfComponents(); j++) {
+        temp1 = 0;
+        // temp2 = 0;
+        // temp1 +=
+        // Math.log(system.getPhases()[0].getComponents()[j].getFugacityCoefficient());
+        // temp2 +=
+        // Math.log(system.getPhases()[1].getComponents()[j].getFugacityCoefficient());
+        for (int i = 0; i < system.getPhase(k).getNumberOfComponents(); i++) {
+          temp1 += system.getPhase(k).getComponents()[i].getdfugdn(j)
+              - system.getPhase(k).getComponents()[j].getdfugdn(i);
+          // temp2 += system.getPhases()[1].getComponents()[i].getdfugdn(j)
+          // - system.getPhases()[1].getComponents()[j].getdfugdn(i);
+        }
+        // sum += Math.abs(temp1) + Math.abs(temp2);
+        // logger.info("test fugdn gas : " + j + " " + temp1);
+        // logger.info("test fugdn liq : " + j + " " + temp2);
       }
-      //sum += Math.abs(temp1) + Math.abs(temp2);
-      // logger.info("test fugdn gas : " + j + " " + temp1);
-      // logger.info("test fugdn liq : " + j + " " + temp2);
+
+      // logger.info("Testing composition derivatives2 of fugacity
+      // coefficients...................");
+      // logger.info("Diffference : " + sum);
+      // logger.info("Testing composition derivatives2 of fugacity
+      // coefficients...................");
+      // logger.info("Difference : " + sum);
     }
-    
-    //logger.info("Testing composition derivatives2 of fugacity coefficients...................");
-    //logger.info("Diffference : " + sum);
-    // logger.info("Testing composition derivatives2 of fugacity
-    // coefficients...................");
-    // logger.info("Difference : " + sum);
-  }
-  sum += Math.abs(temp1) ;
-  logger.info("Testing composition derivatives2 of fugacity coefficients...................");
-  logger.info("Diffference : " + sum);  
-    return Math.abs(sum) < 1e-10;
+    sum += Math.abs(temp1);
+    logger.info("Testing composition derivatives2 of fugacity coefficients...................");
+    logger.info("Diffference : " + sum);
+    return Math.abs(sum) < maxError;
   }
 
   /**
@@ -222,7 +224,7 @@ public boolean checkFugacityCoefficientsDP() {
     // coefficients...................");
     // logger.info("Error : " + sum);
 
-    return Math.abs(sum) < 1e-10;
+    return Math.abs(sum) < maxError;
   }
 
   /**
@@ -255,7 +257,7 @@ public boolean checkFugacityCoefficientsDT() {
     // logger.info("Testing temperature derivatives of fugacity
     // coefficients...................");
     // logger.info("Error : " + sum);
-    return Math.abs(sum) < 1e-10;
+    return Math.abs(sum) < maxError;
   }
 
   /**
@@ -420,4 +422,15 @@ public boolean checkNumerically() {
     }
     return true;
   }
+
+  /**
+   * <p>
+   * 
+   * @param maxErr Maximum error before test will report failed Set maximum allowed error in model
+   *        check
+   *        </p>
+   */
+  public void setMaxError(double maxErr) {
+    this.maxError = maxErr;
+  }
 }
diff --git a/src/main/java/neqsim/thermo/system/SystemInterface.java b/src/main/java/neqsim/thermo/system/SystemInterface.java
index 2a1bc5316..575a0a91f 100644
--- a/src/main/java/neqsim/thermo/system/SystemInterface.java
+++ b/src/main/java/neqsim/thermo/system/SystemInterface.java
@@ -652,6 +652,16 @@ public default boolean IsPhase(int i) {
    */
   public PhaseInterface getPhase(String phaseTypeName);
 
+  /**
+   * <p>
+   * getPhase.
+   * </p>
+   *
+   * @param pt a {@link neqsim.thermo.phase.PhaseType} object
+   * @return a {@link neqsim.thermo.phase.PhaseInterface} object
+   */
+  public PhaseInterface getPhase(PhaseType pt);
+
   /**
    * <p>
    * getPhaseIndexOfPhase.
diff --git a/src/main/java/neqsim/thermo/system/SystemThermo.java b/src/main/java/neqsim/thermo/system/SystemThermo.java
index 5ea9987a6..d68d27387 100644
--- a/src/main/java/neqsim/thermo/system/SystemThermo.java
+++ b/src/main/java/neqsim/thermo/system/SystemThermo.java
@@ -2337,10 +2337,7 @@ public final PhaseInterface getPhase(int i) {
     return phaseArray[phaseIndex[i]];
   }
 
-  /** {@inheritDoc} */
-  @Override
-  public PhaseInterface getPhase(String phaseTypeName) {
-    PhaseType pt = PhaseType.byDesc(phaseTypeName);
+  public PhaseInterface getPhase(PhaseType pt) {
     if (!this.hasPhaseType(pt)) {
       throw new RuntimeException("Phase with phase type " + pt + " not found.");
     }
@@ -2353,6 +2350,13 @@ public PhaseInterface getPhase(String phaseTypeName) {
     return null;
   }
 
+  /** {@inheritDoc} */
+  @Override
+  public PhaseInterface getPhase(String phaseTypeName) {
+    PhaseType pt = PhaseType.byDesc(phaseTypeName);
+    return getPhase(pt);
+  }
+
   /** {@inheritDoc} */
   @Override
   public PhaseInterface getPhaseOfType(String phaseTypeName) {
diff --git a/src/test/java/neqsim/thermo/system/SystemElectrolyteCPATest.java b/src/test/java/neqsim/thermo/system/SystemElectrolyteCPATest.java
index a542a9113..df3558a0b 100644
--- a/src/test/java/neqsim/thermo/system/SystemElectrolyteCPATest.java
+++ b/src/test/java/neqsim/thermo/system/SystemElectrolyteCPATest.java
@@ -1,9 +1,12 @@
 package neqsim.thermo.system;
 
 import static org.junit.jupiter.api.Assertions.assertEquals;
+import static org.junit.jupiter.api.Assertions.assertTrue;
 import org.junit.jupiter.api.AfterAll;
 import org.junit.jupiter.api.BeforeAll;
+import org.junit.jupiter.api.DisplayName;
 import org.junit.jupiter.api.Test;
+import neqsim.thermo.phase.PhaseType;
 import neqsim.thermodynamicOperations.ThermodynamicOperations;
 
 /**
@@ -15,56 +18,113 @@
  * @version $Id: $Id
  * @since 2.2.3
  */
-public class SystemElectrolyteCPATest extends neqsim.NeqSimTest{
-    static SystemElectrolyteCPA thermoSystem;
+public class SystemElectrolyteCPATest extends neqsim.NeqSimTest {
+  static SystemInterface thermoSystem;
+  static ThermodynamicOperations testOps;
+  static neqsim.thermo.ThermodynamicModelTest testModel = null;
 
-    /**
-     * <p>
-     * setUp.
-     * </p>
-     */
-    @BeforeAll
-    public static void setUp() {
-        thermoSystem = new SystemElectrolyteCPA(298.15, 1.01325);
-        thermoSystem.addComponent("water", 1.0);
-        thermoSystem.addComponent("methane", 0.1);
-        thermoSystem.addComponent("Na+", 0.001);
-        thermoSystem.addComponent("Cl-", 0.001);
-        thermoSystem.setMixingRule(4);
-    }
+  /**
+   * <p>
+   * setUp.
+   * </p>
+   */
+  @BeforeAll
+  public static void setUp() {
+    thermoSystem = new SystemElectrolyteCPAstatoil(298.15, 10.01325);
+    thermoSystem.addComponent("methane", 0.1);
+    thermoSystem.addComponent("water", 1.0);
+    thermoSystem.addComponent("Na+", 0.001);
+    thermoSystem.addComponent("Cl-", 0.001);
+    thermoSystem.setMixingRule(10);
+    testModel = new neqsim.thermo.ThermodynamicModelTest(thermoSystem);
+    testModel.setMaxError(1e-10);
+    testOps = new ThermodynamicOperations(thermoSystem);
+    testOps.TPflash();
+    thermoSystem.initProperties();
+  }
 
-    /**
-     * <p>
-     * tearDown.
-     * </p>
-     */
-    @AfterAll
-    public static void tearDown() {}
+  /**
+   * <p>
+   * tearDown.
+   * </p>
+   */
+  @AfterAll
+  public static void tearDown() {}
 
-    /**
-     * <p>
-     * testTPflash.
-     * </p>
-     */
-    @Test
-    public void testTPflash() {
-        ThermodynamicOperations testOps = new ThermodynamicOperations(thermoSystem);
-        thermoSystem.init(0);
-        thermoSystem.initPhysicalProperties();
+  /**
+   * <p>
+   * testTPflash.
+   * </p>
+   */
+  @Test
+  public void testTPflash() {
+    assertEquals(2, thermoSystem.getNumberOfPhases());
+  }
 
-        testOps.TPflash();
-        assertEquals(2, thermoSystem.getNumberOfPhases());
-    }
+  /**
+   * <p>
+   * testinitPhysicalProperties.
+   * </p>
+   */
+  @Test
+  public void testDensity() {
+    assertEquals(6.594232943612613, thermoSystem.getPhase(PhaseType.GAS).getDensity("kg/m3"), 0.01);
+    assertEquals(996.5046667778549, thermoSystem.getPhase(PhaseType.AQUEOUS).getDensity("kg/m3"),
+        0.01);
+  }
 
-    /**
-     * <p>
-     * testinitPhysicalProperties.
-     * </p>
-     */
-    @Test
-    public void testinitPhysicalProperties() {
-        thermoSystem.initPhysicalProperties();
-        assertEquals(thermoSystem.getPhase(0).getPhysicalProperties().getDensity(),
-                thermoSystem.getPhase(0).getPhysicalProperties().getDensity());
-    }
+  /**
+   * <p>
+   * testFugacityCoefficients.
+   * </p>
+   */
+  @Test
+  @DisplayName("test the fugacity coefficients calculated")
+  public void testFugacityCoefficients() {
+    assertTrue(testModel.checkFugacityCoefficients());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDP.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to pressure")
+  public void checkFugacityCoefficientsDP() {
+    assertTrue(testModel.checkFugacityCoefficientsDP());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDT.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to temperature")
+  public void checkFugacityCoefficientsDT() {
+    assertTrue(testModel.checkFugacityCoefficientsDT());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDn.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to composition")
+  public void checkFugacityCoefficientsDn() {
+    assertTrue(testModel.checkFugacityCoefficientsDn());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDn2.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to composition (2nd method)")
+  public void checkFugacityCoefficientsDn2() {
+    assertTrue(testModel.checkFugacityCoefficientsDn2());
+  }
 }
diff --git a/src/test/java/neqsim/thermo/system/SystemFurstElectrolyteEoS.java b/src/test/java/neqsim/thermo/system/SystemFurstElectrolyteEoS.java
new file mode 100644
index 000000000..4e02403f8
--- /dev/null
+++ b/src/test/java/neqsim/thermo/system/SystemFurstElectrolyteEoS.java
@@ -0,0 +1,127 @@
+package neqsim.thermo.system;
+
+import static org.junit.jupiter.api.Assertions.assertEquals;
+import static org.junit.jupiter.api.Assertions.assertTrue;
+import org.junit.jupiter.api.AfterAll;
+import org.junit.jupiter.api.BeforeAll;
+import org.junit.jupiter.api.DisplayName;
+import org.junit.jupiter.api.Test;
+import neqsim.thermodynamicOperations.ThermodynamicOperations;
+
+/**
+ * <p>
+ * ElectrolyteCPAEosTest class.
+ * </p>
+ *
+ * @author ESOL
+ * @version $Id: $Id
+ * @since 2.2.3
+ */
+public class SystemFurstElectrolyteEoS extends neqsim.NeqSimTest {
+  static SystemInterface thermoSystem;
+  static ThermodynamicOperations testOps;
+  static neqsim.thermo.ThermodynamicModelTest testModel = null;
+
+  /**
+   * <p>
+   * setUp.
+   * </p>
+   */
+  @BeforeAll
+  public static void setUp() {
+    thermoSystem = new SystemFurstElectrolyteEos(298.15, 10.01325);
+    thermoSystem.addComponent("methane", 0.1);
+    thermoSystem.addComponent("water", 1.0);
+    thermoSystem.addComponent("Na+", 0.001);
+    thermoSystem.addComponent("Cl-", 0.001);
+    thermoSystem.setMixingRule(4);
+    testModel = new neqsim.thermo.ThermodynamicModelTest(thermoSystem);
+    testOps = new ThermodynamicOperations(thermoSystem);
+    testOps.TPflash();
+    thermoSystem.initProperties();
+  }
+
+  /**
+   * <p>
+   * tearDown.
+   * </p>
+   */
+  @AfterAll
+  public static void tearDown() {}
+
+  /**
+   * <p>
+   * testTPflash.
+   * </p>
+   */
+  @Test
+  public void testTPflash() {
+    assertEquals(2, thermoSystem.getNumberOfPhases());
+  }
+
+  /**
+   * <p>
+   * testinitPhysicalProperties.
+   * </p>
+   */
+  @Test
+  public void testinitPhysicalProperties() {
+    assertEquals(thermoSystem.getPhase(0).getPhysicalProperties().getDensity(),
+        thermoSystem.getPhase(0).getPhysicalProperties().getDensity());
+  }
+
+  /**
+   * <p>
+   * testFugacityCoefficients.
+   * </p>
+   */
+  @Test
+  @DisplayName("test the fugacity coefficients calculated")
+  public void testFugacityCoefficients() {
+    assertTrue(testModel.checkFugacityCoefficients());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDP.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to pressure")
+  public void checkFugacityCoefficientsDP() {
+    assertTrue(testModel.checkFugacityCoefficientsDP());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDT.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to temperature")
+  public void checkFugacityCoefficientsDT() {
+    assertTrue(testModel.checkFugacityCoefficientsDT());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDn.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to composition")
+  public void checkFugacityCoefficientsDn() {
+    assertTrue(testModel.checkFugacityCoefficientsDn());
+  }
+
+  /**
+   * <p>
+   * checkFugacityCoefficientsDn2.
+   * </p>
+   */
+  @Test
+  @DisplayName("test derivative of fugacity coefficients with respect to composition (2nd method)")
+  public void checkFugacityCoefficientsDn2() {
+    assertTrue(testModel.checkFugacityCoefficientsDn2());
+  }
+}