diff options
| -rw-r--r-- | ComponentSelector.py | 4 | ||||
| -rw-r--r-- | OMChem/Flowsheet.py | 25 | ||||
| -rw-r--r-- | Simulator/Databases/Databases.py | 1 | ||||
| -rw-r--r-- | Undo.dat | bin | 41926 -> 3757 bytes |
4 files changed, 20 insertions, 10 deletions
diff --git a/ComponentSelector.py b/ComponentSelector.py index c5ba6f5..79edef4 100644 --- a/ComponentSelector.py +++ b/ComponentSelector.py @@ -111,8 +111,8 @@ class ComponentSelector(QDialog,ui_dialog): self.CAS=self.obj.get_value(self.comp,'CAS') self.name=self.comp - self.molecular_formula=self.obj.get_value(self.comp,'Smiles') - self.molecular_weight=self.obj.get_value(self.comp,'MolecularWeight') + self.molecular_formula=self.obj.get_value(self.comp, 'StructureFormula') + self.molecular_weight=self.obj.get_value(self.comp, 'MolecularWeight') dict={'CAS':self.CAS,'Name':self.name,'Molecular Formula':self.molecular_formula,'Molecular Weight':self.molecular_weight} #converted everything to a dictionary which will be passes to addtable diff --git a/OMChem/Flowsheet.py b/OMChem/Flowsheet.py index 4fb0459..a61cd52 100644 --- a/OMChem/Flowsheet.py +++ b/OMChem/Flowsheet.py @@ -100,14 +100,23 @@ class Flowsheet(): self.sim_method = 'Eqn' self.data.append("model Flowsheet\n") - for c in self.compounds: - ucase = c.title() - lcase = c.lower() - self.data.append("parameter database." + ucase +' '+ ucase + "; \n") + tempCompounds = self.compounds + for c in tempCompounds: + CompName = c + CompName = CompName.replace(" ", "") + CompName = CompName.replace("-", "") + CompName = CompName.replace(",", "") + CompName = CompName.replace("1", "One") + CompName = CompName.replace("2", "Two") + CompName = CompName.replace("3", "Three") + CompName = CompName.replace("4", "Four") + CompName = CompName.replace("5", "Five") + self.data.append("parameter database." + CompName +' '+ CompName + "; \n") + tempCompounds[tempCompounds.index(c)] = CompName - self.data.append("parameter Integer Nc = " + str(len(self.compounds)) + ";\n") + self.data.append("parameter Integer Nc = " + str(len(tempCompounds)) + ";\n") self.data.append("parameter Simulator.Files.ChemsepDatabase.GeneralProperties C[Nc] = {" + - str(self.compounds).strip('[').strip(']').replace("'", "") + "};\n") + str(tempCompounds).strip('[').strip(']').replace("'", "") + "};\n") for unitop in self.unit_operations: if unitop.type != 'MaterialStream': @@ -185,9 +194,9 @@ class Flowsheet(): self.data.append("model "+unitop.name.lower()+'\n') for c in self.compounds: - ucase = c.title() + c = c.title() lcase = c.lower() - self.data.append("parameter Simulator.Files.Chemsep_Database." + ucase +' '+ ucase + "; \n") + self.data.append("parameter Simulator.Files.Chemsep_Database." + c +' '+ c + "; \n") self.data.append(unitop.OM_Flowsheet_Initialize()) diff --git a/Simulator/Databases/Databases.py b/Simulator/Databases/Databases.py index 4b3a4c6..d6e0b46 100644 --- a/Simulator/Databases/Databases.py +++ b/Simulator/Databases/Databases.py @@ -60,6 +60,7 @@ class ChemsepDatabase(): CompName = CompName.replace("3","Three") CompName = CompName.replace("4","Four") CompName = CompName.replace("5","Five") + CAS = comp.getElementsByTagName("CAS")[0].getAttribute("value") CriticalTemp = comp.getElementsByTagName("CriticalTemperature")[0].getAttribute("value") CriticalPres = comp.getElementsByTagName("CriticalPressure")[0].getAttribute("value") Binary files differ |