major database redesign

Sindri/Controllers/PureSubstanceController.py

@@ -187,7 +187,7 @@ def genDiagrams(self):
                 self.model.getPref(),
                 self.model.getTref(),
                 int(self.points),
-                # isotherms=self.isotherms_range,
+                isotherms=self.isotherms_range,
             )
             s2 = time()
             QtWidgets.QMessageBox.information(

Sindri/DatabaseInterface/DatabaseTableWidgetView.py

@@ -74,7 +74,9 @@ def load_db(self):
 
     def show_full_db(self):
         try:
-            query = "SELECT * FROM database"
+            # join = "substance s LEFT JOIN cp_correlations c ON s.substance_id = c.substance_id LEFT JOIN antoine_correlations a ON a.substance_id = s.substance_id"
+            table_name = "v_all_properties_including_correlations"
+            query = "SELECT * FROM " + table_name
             db.cursor.execute(query)
             results = db.cursor.fetchall()
             self.update_table_db(results)

Sindri/DatabaseInterface/databaseSearchFunctions.py

@@ -1,19 +1,23 @@
 def getQueryBySearchNameFormulaOrCas(s: str) -> str:
+    # join = "substance s LEFT JOIN cp_correlations c ON s.substance_id = c.substance_id LEFT JOIN antoine_correlations a ON a.substance_id = s.substance_id"
+    table_name = "v_all_properties_including_correlations"
     query = (
-        "SELECT * FROM database WHERE Name LIKE '%"
+        "SELECT * FROM "
+        + table_name
+        + " WHERE name LIKE '%"
         + s
         + "%'"
-        + " OR Formula LIKE '%"
+        + " OR formula LIKE '%"
         + s
         + "%'"
-        + " OR `CAS #` LIKE '%"
+        + " OR cas LIKE '%"
         + s
-        + "%' ORDER BY (Name = '"
+        + "%' ORDER BY (name = '"
         + s
-        + "' OR Formula = '"
+        + "' OR formula = '"
         + s
-        + "' OR `CAS #` = '"
+        + "' OR cas = '"
         + s
-        + "') DESC, length(Name)"
+        + "') DESC, length(name)"
     )
     return query

Sindri/EOSMixture.py

@@ -121,6 +121,20 @@ def getZfromPT(self, P: float, T: float, y):
         real_values = roots[roots >= 0]
         return real_values
 
+    def getPfromTV(self, T: float, V: float, y) -> float:
+        b = self.mixRuleBehavior.bm(y, T, self.biBehavior, self.substances)
+        theta = self.mixRuleBehavior.thetam(
+            y, T, self.thetaiBehavior, self.substances, self.k
+        )
+        delta = self.deltaMixBehavior.deltam(
+            y, T, self.biBehavior, self.mixRuleBehavior, self.substances
+        )
+        epsilon = self.epsilonMixBehavior.epsilonm(
+            y, T, self.biBehavior, self.mixRuleBehavior, self.substances
+        )
+        p = R_IG * T / (V - b) - theta / (V * (V + delta) + epsilon)
+        return p
+
     def getPhi_i(self, i: int, y, P: float, T: float, Z: float):
 
         RT = R_IG * T

Sindri/EOSPureSubstanceInterface.py

@@ -37,6 +37,9 @@ def getPvp(
     def getZfromPT(self, _P: float, _T: float):
         return self.eosmix.getZfromPT(_P, _T, self.y)
 
+    def getPfromTV(self, _T: float, _V: float):
+        return self.eosmix.getPfromTV(_T, _V, self.y)
+
     def getAllProps(
         self, Tref: float, T: float, Pref: float, P: float
     ) -> (Props, Props):

Sindri/Models/FitExpDataToBinaryParameterModel.py

@@ -1,4 +1,3 @@
-from Models.MixtureModel import MixtureModel
 import numpy as np
 from scipy.optimize import least_squares
 
@@ -88,12 +87,10 @@ def _objectiveFunction_isothermal(self, k: float):
             k0_calc = phi_liq_0 / phi_vap_0
             k1_calc = phi_liq_1 / phi_vap_1
 
-            lnk0_exp = np.log(k0_exp)
-            lnk0_calc = np.log(k0_calc)
-            lnk1_exp = np.log(k1_exp)
-            lnk1_calc = np.log(k1_calc)
             s += ((np.log(k0_exp) - np.log(k0_calc)) / np.log(k0_exp)) ** 2
             s += ((np.log(k1_exp) - np.log(k1_calc)) / np.log(k1_exp)) ** 2
+            # s += ((np.log(k0_exp) - np.log(k0_calc)) ) ** 2
+            # s += ((np.log(k1_exp) - np.log(k1_calc)) ) ** 2
 
         return s
 

Sindri/compounds.py

@@ -23,8 +23,11 @@ def __init__(self, name: str, formula: str):
 
         db.init()
 
+        table_name = "v_all_properties_including_correlations"
         query = (
-            "SELECT * FROM database WHERE Formula LIKE '%"
+            "SELECT * FROM "
+            + table_name
+            + " WHERE Formula LIKE '%"
             + formula
             + "%'"
             + " AND Name LIKE '%"

Sindri/databaseWindow.py

@@ -97,7 +97,9 @@ def load_db(self):
 
     def show_full_db(self):
         try:
-            query = "SELECT * FROM database"
+            # join = "substance s LEFT JOIN cp_correlations c ON s.substance_id = c.substance_id LEFT JOIN antoine_correlations a ON a.substance_id = s.substance_id"
+            # query = "SELECT * FROM " + join
+            query = "SELECT * from v_all_properties_including_correlations"
             db.cursor.execute(query)
             results = db.cursor.fetchall()
             self.update_table_db(results)
@@ -202,20 +204,43 @@ def del_substance(self):
             if choice == QtWidgets.QMessageBox.Yes:
                 try:
                     self.database_changed = True
+                    # query = (
+                    #     "DELETE FROM database WHERE Formula LIKE '"
+                    #     + row_values[0]
+                    #     + "%'"
+                    #     + " AND Name LIKE '"
+                    #     + row_values[1]
+                    #     + "%'"
+                    #     + " AND `CAS #` LIKE '"
+                    #     + row_values[2]
+                    #     + "%'"
+                    # )
                     query = (
-                        "DELETE FROM database WHERE Formula LIKE '"
+                        "SELECT substance_id FROM substance WHERE name='"
+                        + str(row_values[1])
+                        + "' AND formula='"
                         + row_values[0]
-                        + "%'"
-                        + " AND Name LIKE '"
-                        + row_values[1]
-                        + "%'"
-                        + " AND `CAS #` LIKE '"
+                        + "' AND cas='"
                         + row_values[2]
-                        + "%'"
+                        + "'"
+                    )
+                    db.cursor.execute(query)
+                    substance_id = "'{:d}'".format(db.cursor.fetchone()[0])
+                    query = "DELETE from cp_correlations where substance_id={0}".format(
+                        substance_id
+                    )
+                    db.cursor.execute(query)
+                    query = "DELETE FROM antoine_correlations where substance_id={0}".format(
+                        substance_id
+                    )
+                    db.cursor.execute(query)
+                    query = "DELETE FROM substance where substance_id={0}".format(
+                        substance_id
                     )
                     db.cursor.execute(query)
                     self.search_substance()
-                except:
+                except Exception as e:
+                    print(str(e))
                     pass
 
     def save_db(self):

Sindri/db_addSubstanceProperties.py

@@ -2,6 +2,7 @@
 
 import db
 from ui.db_substanceProperties_ui import Ui_Form_db_substanceProperties
+from validators import getDoubleValidatorRegex
 
 
 class Form_AddSubstanceProperties(QtWidgets.QWidget, Ui_Form_db_substanceProperties):
@@ -54,52 +55,146 @@ def __init__(self, parent=None):
         self.le_formula.textChanged.connect(self.disableConfirmButton)
         self.le_CAS.textChanged.connect(self.disableConfirmButton)
 
+        doublevalidator = getDoubleValidatorRegex(self)
+        # general
+        self.le_MM.setValidator(doublevalidator)
+        self.le_Tb.setValidator(doublevalidator)
+        self.le_Tfp.setValidator(doublevalidator)
+        self.le_Tc.setValidator(doublevalidator)
+        self.le_Pc.setValidator(doublevalidator)
+        self.le_Vc.setValidator(doublevalidator)
+        self.le_Zc.setValidator(doublevalidator)
+        self.le_omega.setValidator(doublevalidator)
+        # cp
+        self.le_a0.setValidator(doublevalidator)
+        self.le_a1.setValidator(doublevalidator)
+        self.le_a2.setValidator(doublevalidator)
+        self.le_a3.setValidator(doublevalidator)
+        self.le_a4.setValidator(doublevalidator)
+        self.le_CpTmin.setValidator(doublevalidator)
+        self.le_CpTmax.setValidator(doublevalidator)
+        # antoine
+        self.le_AntoineA.setValidator(doublevalidator)
+        self.le_AntoineB.setValidator(doublevalidator)
+        self.le_AntoineC.setValidator(doublevalidator)
+        self.le_AntoineTmin.setValidator(doublevalidator)
+        self.le_AntoineTmax.setValidator(doublevalidator)
+
     def confirm_clicked(self):
 
-        if self.isFloat(self.le_CpTmin.text()) and self.isFloat(self.le_CpTmax.text()):
-            Trange = self.le_CpTmin.text() + "-" + self.le_CpTmax.text()
-        else:
-            Trange = ""
-
-        query = "insert into database values (?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?,?)"
-        items = (
-            self.le_formula.text(),
-            self.le_name.text(),
-            self.le_CAS.text(),
-            self.le_MM.text(),
-            self.le_Tfp.text(),
-            self.le_Tb.text(),
-            self.le_Tc.text(),
-            self.le_Pc.text(),
-            self.le_Vc.text(),
-            self.le_Zc.text(),
-            self.le_omega.text(),
-            Trange,
-            self.le_a0.text(),
-            self.le_a1.text(),
-            self.le_a2.text(),
-            self.le_a3.text(),
-            self.le_a4.text(),
-            "",
-            "",
-            self.le_AntoineA.text(),
-            self.le_AntoineC.text(),
-            self.le_AntoineB.text(),
-            "",
-            self.le_AntoineTmin.text(),
-            "",
-            self.le_AntoineTmax.text(),
-        )
+        try:
+
+            # insert general properties substances
+            name = self.returnNULLifEmptyString(self.le_name)
+            formula = self.returnNULLifEmptyString(self.le_formula)
+            cas = self.returnNULLifEmptyString(self.le_CAS)
+            tfp_k = self.returnNULLifEmptyFloat(self.le_Tfp)
+            tb_k = self.returnNULLifEmptyFloat(self.le_Tb)
+            tc_k = self.returnNULLifEmptyFloat(self.le_Tc)
+            pc_bar = self.returnNULLifEmptyFloat(self.le_Pc)
+            vc_cm3_per_mol = self.returnNULLifEmptyFloat(self.le_Vc)
+            zc = self.returnNULLifEmptyFloat(self.le_Zc)
+            omega = self.returnNULLifEmptyFloat(self.le_omega)
+            molar_weigth = self.returnNULLifEmptyFloat(self.le_MM)
+
+            query = (
+                "INSERT INTO substance (name,formula,cas,tfp_k,tb_k,tc_k,pc_bar,vc_cm3_per_mol,zc,omega,molar_weigth)"
+                + "VALUES(?,?,?,?,?,?,?,?,?,?,?)"
+            )
+            db.cursor.execute(
+                query,
+                (
+                    name,
+                    formula,
+                    cas,
+                    tfp_k,
+                    tb_k,
+                    tc_k,
+                    pc_bar,
+                    vc_cm3_per_mol,
+                    zc,
+                    omega,
+                    molar_weigth,
+                ),
+            )
+
+            query = (
+                "SELECT substance_id FROM substance WHERE name='"
+                + name
+                + "' AND formula='"
+                + formula
+                + "' AND cas='"
+                + cas
+                + "'"
+            )
+            db.cursor.execute(query)
+            substance_id = int(db.cursor.fetchone()[0])
+
+            cp_eq_type = 1
+            cp_tmin = self.returnNULLifEmptyFloat(self.le_CpTmin)
+            cp_tmax = self.returnNULLifEmptyFloat(self.le_CpTmax)
+            cp_a0 = self.returnNULLifEmptyFloat(self.le_a0)
+            cp_a1 = self.returnNULLifEmptyFloat(self.le_a1)
+            cp_a2 = self.returnNULLifEmptyFloat(self.le_a2)
+            cp_a3 = self.returnNULLifEmptyFloat(self.le_a3)
+            cp_a4 = self.returnNULLifEmptyFloat(self.le_a4)
+
+            query = (
+                "insert into cp_correlations (substance_id,eq_type,cp_tmin,cp_tmax,cp_a0,cp_a1,cp_a2,cp_a3,cp_a4)"
+                + "values(?,?,?,?,?,?,?,?,?)"
+            )
+            db.cursor.execute(
+                query,
+                (
+                    substance_id,
+                    cp_eq_type,
+                    cp_tmin,
+                    cp_tmax,
+                    cp_a0,
+                    cp_a1,
+                    cp_a2,
+                    cp_a3,
+                    cp_a4,
+                ),
+            )
+
+            antoine_eq_type = 1
+            antoine_a = self.returnNULLifEmptyFloat(self.le_AntoineA)
+            antoine_b = self.returnNULLifEmptyFloat(self.le_AntoineB)
+            antoine_c = self.returnNULLifEmptyFloat(self.le_AntoineC)
+            tmin_k = self.returnNULLifEmptyFloat(self.le_AntoineTmin)
+            tmax_k = self.returnNULLifEmptyFloat(self.le_AntoineTmax)
+
+            query = (
+                "insert into antoine_correlations (substance_id,eq_type,antoine_a,antoine_b,antoine_c,tmin_k,tmax_k)"
+                + "values(?,?,?,?,?,?,?)"
+            )
+            db.cursor.execute(
+                query,
+                (
+                    substance_id,
+                    antoine_eq_type,
+                    antoine_a,
+                    antoine_b,
+                    antoine_c,
+                    tmin_k,
+                    tmax_k,
+                ),
+            )
+
+            self.substance_added = True
+
+        except Exception as e:
+            QtWidgets.QMessageBox.about(self, "Error adding substance", str(e))
+            return -1
 
-        db.cursor.execute(query, items)
-        self.substance_added = True
         self.close()
 
     def isFloat(self, s):
         try:
-            float(s)
+            float(s) * 1.0 + 1.0
             return True
-        except ValueError:
+        except:
             return False
 
     def cancel_clicked(self):
@@ -120,3 +215,18 @@ def disableConfirmButton(self):
             self.btn_edit_confirm.setDisabled(False)
         else:
             self.btn_edit_confirm.setDisabled(True)
+
+    def returnNULLifEmptyString(self, le):
+        if le.text() == "":
+            return None
+        return le.text()
+
+    def returnNULLifEmptyFloat(self, le):
+        if le.text() == "":
+            return None
+        return float(le.text())
+
+    def returnNULLifEmptyInteger(self, le):
+        if le.text() == "":
+            return None
+        return int(le.text())