/// <summary>
/// Fires <see cref="IChemObjectIOListener.ProcessIOSettingQuestion(IOSetting)"/> for all managed listeners.
/// </summary>
/// <param name="setting">the setting to process</param>
protected void ProcessIOSettingQuestion(IOSetting setting)
{
foreach (var listener in listeners)
{
listener.ProcessIOSettingQuestion(setting);
}
}
protected internal virtual void fireIOSettingQuestion(IOSetting setting)
{
for (int i = 0; i < listenerList.Count; ++i)
{
IChemObjectIOListener listener = (IChemObjectIOListener)listenerList[i];
listener.processIOSettingQuestion(setting);
}
}
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");
}
public void ProcessIOSettingQuestion(IOSetting setting)
{
if (string.Equals("ForceReadAs3DCoordinates", setting.Name, StringComparison.Ordinal))
{
try
{
setting.Setting = "true";
}
catch (CDKException e)
{
Trace.TraceError($"Could not set forceReadAs3DCoords setting: {e.Message}");
Debug.WriteLine(e);
}
}
}
/// <summary>
/// Processes the IOSettings by listing the question, giving the options
/// and asking the user to provide their choice.
/// </summary>
/// <remarks>
/// Note: if the input reader is <see langword="null"/>, then the method
/// does not wait for an answer, and takes the default.</remarks>
public void ProcessIOSettingQuestion(IOSetting setting)
{
string questionName = setting.Name;
if (props != null)
{
string propValue = props[questionName] ?? setting.Setting;
try
{
setting.Setting = propValue;
}
catch (CDKException)
{
OutputWriter.WriteLine($"Submitted Value ({propValue}) is not valid!");
}
}
}
/// <summary>
/// Processes the IOSettings by listing the question, giving the options
/// and asking the user to provide their choice.
/// </summary>
/// <remarks>
/// Note: if the input reader is <see langword="null"/>, then the method
/// does not wait for an answer, and takes the default.</remarks>
public void ProcessIOSettingQuestion(IOSetting setting)
{
// post the question
if (setting.Level.Ordinal <= this.level.Ordinal)
{
// output the option name
this.output.Write("[" + setting.Name + "]: ");
// post the question
this.output.Write(setting.Question);
if (setting is BooleanIOSetting boolSet)
{
bool set = boolSet.IsSet;
if (set)
{
this.output.Write(" [Yn]");
}
else
{
this.output.Write(" [yN]");
}
}
else if (setting is OptionIOSetting optionSet)
{
var settings = optionSet.GetOptions();
for (int i = 0; i < settings.Count; i++)
{
this.output.Write('\n');
string option = settings[i];
this.output.Write((i + 1) + ". " + option);
if (string.Equals(option, setting.Setting, StringComparison.Ordinal))
{
this.output.Write(" (Default)");
}
}
}
else
{
this.output.Write(" [" + setting.Setting + "]");
}
this.output.Write('\n');
this.output.Flush();
// get the answer, only if input != null
if (this.ins == null)
{
// don't really ask questions. This is intentional behaviour to
// allow for listing all questions. The settings is now defaulted,
// which is the intention too.
}
else
{
bool gotAnswer = false;
while (!gotAnswer)
{
try
{
this.output.Write("> ");
this.output.Flush();
string answer = ins.ReadLine();
if (answer.Length == 0)
{
// pressed ENTER -> take default
}
else if (setting is OptionIOSetting)
{
((OptionIOSetting)setting).SetSetting(int.Parse(answer, NumberFormatInfo.InvariantInfo));
}
else if (setting is BooleanIOSetting)
{
switch (answer.ToUpperInvariant())
{
case "N":
case "NO":
answer = "false";
break;
case "Y":
case "YES":
answer = "true";
break;
}
setting.Setting = answer;
}
else
{
setting.Setting = answer;
}
gotAnswer = true;
}
catch (IOException)
{
this.output.WriteLine("Cannot read from STDIN. Skipping question.");
}
catch (FormatException)
{
this.output.WriteLine("Answer is not a number.");
}
catch (CDKException exception)
{
this.output.Write('\n');
this.output.WriteLine(exception.ToString());
}
}
}
}
}
public virtual void ProcessIOSettingQuestion(IOSetting setting)
{
timesCalled++;
}