minor fixes and optimizations

Author: marcusbfs

.idea/workspace.xml

@@ -167,8 +167,10 @@ def genDiagrams(self):
         try:
             if self.diagramsView.le_isotherms.text().strip() != "":
                 self.isotherms_range = [
-                    float(i) for i in self.diagramsView.le_isotherms.text().replace(',', ' ').split()
-
+                    float(i)
+                    for i in self.diagramsView.le_isotherms.text()
+                    .replace(",", " ")
+                    .split()
                 ]
             else:
                 self.isotherms_range = []
@@ -231,7 +233,7 @@ def plotDiagrams(self):
                         lnscale=self.diagramsView.checkBox_logscale.isChecked(),
                         grid=self.diagramsView.checkBox_grid.isChecked(),
                         smooth=self.diagramsView.checkBox_smooth.isChecked(),
-                        plotisothermals=self.diagramsView.checkBox_isotherms.isChecked()
+                        plotisothermals=self.diagramsView.checkBox_isotherms.isChecked(),
                     )
                 elif choice == "TS":
                     self.diag.plotTS(

Sindri/Controllers/PureSubstanceController.py

@@ -1,5 +1,6 @@
 import numpy as np
-from fortran.UNIFAC import getgamma as _helper_getGamma2
+
+# from fortran.UNIFAC import getgamma as _helper_getGamma2
 
 import db
 
@@ -95,13 +96,13 @@ def __init__(self, subs_ids):
         # cursor.close()
 
     def getGamma(self, x, T: float):
-        return _helper_getGamma2(
-            x, T,self.amk, self.vk, self.Rk, self.Qk
-        )
-        # x = np.atleast_1d(x)
-        # return _helper_getGamma(
-        #     x, T, self.amk, self.vk, self.Rk, self.Qk
+        # return _helper_getGamma2(
+        #     x, T,self.amk, self.vk, self.Rk, self.Qk
         # )
+        # x = np.atleast_1d(x)
+        return _helper_getGamma(
+            x, T, self.n, self.m, self.amk, self.vk, self.Rk, self.Qk
+        )
 
 
 from numba import njit

Sindri/Models/LiquidModel.py

@@ -14,7 +14,6 @@ def __init__(self, controller, parent=None):
 
         self.btn_ok.clicked.connect(self.ok_clicked)
         self.btn_cancel.clicked.connect(self.cancel_clicked)
-        
 
     def ok_clicked(self):
         self.controller.ok_clicked()

Sindri/Views/AddAliasView.py

@@ -5,12 +5,7 @@
 
 
 class PureSubstanceDiagramsView(QtWidgets.QWidget, Ui_Form_PureSubstanceDiagrams):
-    def __init__(
-        self,
-        controller,
-        model: PureSubstanceModel,
-        parent=None,
-    ):
+    def __init__(self, controller, model: PureSubstanceModel, parent=None):
         super().__init__(parent)
         self.setupUi(self)
 

Sindri/Views/PureSubstanceDiagramsView.py

@@ -88,7 +88,9 @@ def __init__(self, parent=None):
             QtGui.QPixmap(":/images/antoine_correlation_equation.png")
         )
 
-        self.tableWidget_aliases.horizontalHeader().setDefaultAlignment(QtCore.Qt.AlignLeft)
+        self.tableWidget_aliases.horizontalHeader().setDefaultAlignment(
+            QtCore.Qt.AlignLeft
+        )
 
     def confirm_clicked(self):
 

Sindri/db_addSubstanceProperties.py

@@ -224,7 +224,9 @@ def __init__(self, parent=None, hl_row=None):
         )
 
         # alias
-        self.tableWidget_aliases.horizontalHeader().setDefaultAlignment(QtCore.Qt.AlignLeft)
+        self.tableWidget_aliases.horizontalHeader().setDefaultAlignment(
+            QtCore.Qt.AlignLeft
+        )
         self.btn_add_alias.clicked.connect(self.addAlias)
         self.btn_remove_alias.clicked.connect(self.removeAlias)
         self.loadAliases()

Sindri/db_editSubstanceProperties.py

@@ -22,8 +22,9 @@
     "S": "Entropy",
 }
 
+
 class IsothermalPVStruct:
-    def __init__(self, T: List[float], V:List[float],P:List[List[float]]):
+    def __init__(self, T: List[float], V: List[float], P: List[List[float]]):
         self.T = T
         self.V = V
         self.P = P
@@ -49,7 +50,7 @@ def __init__(
         self.compound = compound
         self.eosname = eosname
         self.eoseq = eoseq
-        self.isotherms :IsothermalPVStruct = isotherms
+        self.isotherms: IsothermalPVStruct = isotherms
 
         self.Tliq, self.Tvap = np.zeros(self.n), np.zeros(self.n)
         self.Pliq, self.Pvap = np.zeros(self.n), np.zeros(self.n)
@@ -70,7 +71,7 @@ def __init__(
         self.lnscale = False
         self.grid = True
         self.smooth = True
-        self.plotisotherms= False
+        self.plotisotherms = False
 
         for i in range(self.n):
             self.Tliq[i], self.Tvap[i] = self.propsliq[i].T, self.propsvap[i].T
@@ -102,8 +103,15 @@ def __init__(
         else:
             self.has_isotherms = False
 
-
-    def plotPV(self, xunit: str, yunit: str, lnscale=True, smooth=True, grid=True, plotisothermals=False):
+    def plotPV(
+        self,
+        xunit: str,
+        yunit: str,
+        lnscale=True,
+        smooth=True,
+        grid=True,
+        plotisothermals=False,
+    ):
         self.x_letter, self.y_letter = "V", "P"
         self.xliq, self.yliq = self.Vliq, self.Pliq
         self.xvap, self.yvap = self.Vvap, self.Pvap
@@ -245,16 +253,22 @@ def _plot(self):
 
         try:
             if self.plotisotherms and self.has_isotherms:
-                v = conv_unit(np.atleast_1d(self.isotherms.V), SI_dict[self.x_letter], self.xunit)
+                v = conv_unit(
+                    np.atleast_1d(self.isotherms.V), SI_dict[self.x_letter], self.xunit
+                )
                 if self.lnscale:
                     v = np.log(v)
                 for i in range(len(self.isotherms.T)):
                     t = self.isotherms.T[i]
-                    p = conv_unit(np.atleast_1d(self.isotherms.P[i]), SI_dict[self.y_letter], self.yunit)
+                    p = conv_unit(
+                        np.atleast_1d(self.isotherms.P[i]),
+                        SI_dict[self.y_letter],
+                        self.yunit,
+                    )
                     if self.lnscale:
                         p = np.log(p)
                     label = "isothermal at {:.3f} K".format(t)
-                    ax.plot(v, p, label=label, linestyle='--')
+                    ax.plot(v, p, label=label, linestyle="--")
         except Exception as e:
             print("Error plotting isothermal data\n{}".format(str(e)))
             raise
@@ -320,8 +334,8 @@ def helper_P_guess(_T):
             tmp.append(p)
         PV_isotherms.append(tmp)
 
-    PV_isotherms = IsothermalPVStruct(isotherms, list(v_iso_space.tolist()), PV_isotherms)
+    PV_isotherms = IsothermalPVStruct(
+        isotherms, list(v_iso_space.tolist()), PV_isotherms
+    )
 
     return (retliq, retvap, critical_point, PV_isotherms)
-
-