534. Adding new options to ECCE -- adding solvation models for G03 (G09)

To minimize the amount of manual editing of my input files I've started to modify the menus in ECCE. One thing that was missing before was the option of selecting a solvation model for Gaussian jobs. I've added that now.

I will eventually submit my changes upstreams, but for now I'll just post a clunky list of changes that I've made:
There are two files to edit:

apps/scripts/codereg/ged03theory.py.

Add the following right after the DFT options section and before the MP options section (ca line number 273 in my case)

#Theory options solvation -CAO

            sovSizer = EcceBoxSizer(self,
                                    label = "Solvation",
                                    cols = 2)
            sovLeftSizer = EcceVBoxSizer()
            sovRightSizer = EcceVBoxSizer()


           #Use solvation
            self.useSCRF = EcceCheckBox(self, #useCosmo
                                         label = " Use SCRF"
                                         name = "ES.Theory.SCF.UseSCRF",
                                         default = False)
            sovLeftSizer.AddWidget(self.useSCRF,
                                   border = EcceGlobals.BorderDefault)
           #SCRF type
            scrfChoice = ["PCM",
                             "CPCM",
                             "IPCM",
                             "SCIPCM",
                             "SMD",
                             "Dipole"]
            self.scrf = EcceComboBox(self,
                                        choices = scrfChoice,
                                        name = "ES.Theory.SCF.SCRF",
                                        label = "SCRF type:",
                                        default = 0)
            sovRightSizer.AddWidget(self.scrf,
                                    border = EcceGlobals.BorderDefault)
           #Solvent type

            solventChoice = ["Water",
                             "Acetonitrile",
                             "Methanol",
                             "Ethanol",
                             "Manual",
                             "Benzene",
                             "Chloroform",
                             "Diethylether",
                             "Dichloromethane",
                             "Dichloroethane",
                             "Carbontetrachloride",
                             "Toluene",
                             "Chlorobenzene",
                             "Nitromethane",
                             "Heptane",
                             "Aniline",
                             "Acetone",
                             "Tetrahydrofuran",
                             "Dimethylsulfoxide",

                             "Argon",
                             "Krypton",
                             "Xenon",
                             "n-Octanol",
                             "1-Butanol"
                             "Cyclohexane",
                             "Isoquinoline",
                             "Quinoline",
                             ]   
            self.solvent = EcceComboBox(self,
                                        choices = solventChoice,
                                        name = "ES.Theory.SCF.Solvent",
                                        label = "Solvent:",
                                        default = 0)
            sovRightSizer.AddWidget(self.solvent,
                                    border = EcceGlobals.BorderDefault)

            self.scrfDielec = EcceFloatInput(self,
                                              default = 78.4,
                                              name = "ES.Theory.SCF.Dielectric",
                                              label = "Dielectric Constant:",
                                              hardRange = "(0..)",
                                              unit = "Debye")
            sovRightSizer.AddWidget(self.scrfDielec,
                                    border = EcceGlobals.BorderDefault)

            sovSizer.AddWidget(sovLeftSizer,
                               flag = wx.ALL)
            sovSizer.AddWidget(sovRightSizer,
                               flag = wx.ALL)
            self.panelSizer.Add(sovSizer)
#End theory options solvation -CAO

Also add the following to the def CheckDependency(self) block, right before the "if (EcceGlobals.Category == "MP" or" line:

#       SCRF solvation -- CAO 
        if EcceGlobals.Category == "DFT" or EcceGlobals.Category == "SCF":   
            self.solvent.Enable(self.useSCRF.GetValue())
            self.scrf.Enable(self.useSCRF.GetValue())
            self.scrfDielec.Enable(self.useSCRF.GetValue() and 
                                    self.solvent.GetValue() == "Manual")
#       end SCRF

Edit apps/scripts/parsers/ai.gauss03 and put the following somewhere in the file.

##############################################################################
#
#  Description:
#      SCRF options field -CAO
#       
############################################################################## 
sub SCRFOptions {
  my($options,$result);

  $result = "";
  $options = "";

#scrf type
if ($AbiDict{"ES.Theory.SCF.UseSCRF"}) {
 if ($AbiDict{"ES.Theory.SCF.SCRF"} eq "" ) {
  $options .= "PCM,";
  }
 else {$options .= ($AbiDict{"ES.Theory.SCF.SCRF"}).","};

  
# solvent/dielectric 
 if ($AbiDict{"ES.Theory.SCF.Solvent"} eq "Manual") {
     if (defined($AbiDict{"ES.Theory.SCF.Dielectric"})) {
       $options .= "Dielectric=".$AbiDict{"ES.Theory.SCF.Dielectric"}."";
      } }
      elsif ($AbiDict{"ES.Theory.SCF.Solvent"} eq "") {
    $options .= "Solvent=water"; }
      else { $options .= "Solvent=".$AbiDict{"ES.Theory.SCF.Solvent"};
   }

  if ($options ne "") {
    $result =  "SCRF=(";
    $result .= $options;
    $result .= ") ";
  }

  return  $result;
}
}

Also add the following right below the "$route .= &SCFOptions;" line:

$route .= &SCRFOptions;

And you're done:

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