private void initIOSettings()
{
selectedEntry = new IntegerIOSetting("SelectedEntry", IOSetting.LOW, "Which entry should I read?", "1");
readSecondaryFiles = new BooleanIOSetting("ReadSecondaryFiles", IOSetting.LOW, "Should I read the secondary files (if available)?", "true");
//UPGRADE_TODO: Method 'java.lang.System.getProperty' was converted to 'System.Environment.GetEnvironmentVariable' which has a different behavior. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1073_javalangSystemgetProperty_javalangString'"
//UPGRADE_TODO: Method 'java.lang.System.getProperty' was converted to 'System.IO.Path.DirectorySeparatorChar.ToString' which has a different behavior. "ms-help://MS.VSCC.v80/dv_commoner/local/redirect.htm?index='!DefaultContextWindowIndex'&keyword='jlca1073_javalangSystemgetProperty_javalangString'"
readSecondaryDir = new StringIOSetting("ReadSecondaryDir", IOSetting.LOW, "Where can the secondary files be found?", System.Environment.GetEnvironmentVariable("userprofile") + System.IO.Path.DirectorySeparatorChar.ToString());
}
private void InitIOSettings()
{
var basisOptions = new List <string>
{
"6-31g",
"6-31g*",
"6-31g(d)",
"6-311g",
"6-311+g**"
};
basis = new OptionIOSetting("Basis", Importance.Medium, "Which basis set do you want to use?",
basisOptions, "6-31g");
var methodOptions = new List <string>
{
"rb3lyp",
"b3lyp",
"rhf"
};
method = new OptionIOSetting("Method", Importance.Medium, "Which method do you want to use?",
methodOptions, "b3lyp");
var commandOptions = new List <string>
{
"energy calculation",
"geometry optimization",
"IR frequency calculation",
"IR frequency calculation (with Raman)"
};
command = IOSettings.Add(new OptionIOSetting("Command", Importance.High,
"What kind of job do you want to perform?", commandOptions, "energy calculation"));
comment = IOSettings.Add(new StringIOSetting("Comment", Importance.Low,
"What comment should be put in the file?", "Created with CDK (http://cdk.sf.net/)"));
memory = IOSettings.Add(new StringIOSetting("Memory", Importance.Low,
"How much memory do you want to use?", "unset"));
shell = IOSettings.Add(new BooleanIOSetting("OpenShell", Importance.Medium,
"Should the calculation be open shell?", "false"));
proccount = IOSettings.Add(new IntegerIOSetting("ProcessorCount", Importance.Low,
"How many processors should be used by Gaussian?", "1"));
usecheckpoint = new BooleanIOSetting("UseCheckPointFile", Importance.Low,
"Should a check point file be saved?", "false");
}
