Examples with IntegerIOSetting org.openscience.cdk.io.setting.IntegerIOSetting used on opensource projects

Example 1 with IntegerIOSetting

use of org.openscience.cdk.io.setting.IntegerIOSetting in project cdk by cdk.

the class GaussianInputWriter method initIOSettings.

private void initIOSettings() {
    List<String> basisOptions = new ArrayList<>();
    basisOptions.add("6-31g");
    basisOptions.add("6-31g*");
    basisOptions.add("6-31g(d)");
    basisOptions.add("6-311g");
    basisOptions.add("6-311+g**");
    basis = new OptionIOSetting("Basis", IOSetting.Importance.MEDIUM, "Which basis set do you want to use?", basisOptions, "6-31g");
    List<String> methodOptions = new ArrayList<>();
    methodOptions.add("rb3lyp");
    methodOptions.add("b3lyp");
    methodOptions.add("rhf");
    method = new OptionIOSetting("Method", IOSetting.Importance.MEDIUM, "Which method do you want to use?", methodOptions, "b3lyp");
    List<String> commandOptions = new ArrayList<>();
    commandOptions.add("energy calculation");
    commandOptions.add("geometry optimization");
    commandOptions.add("IR frequency calculation");
    commandOptions.add("IR frequency calculation (with Raman)");
    command = addSetting(new OptionIOSetting("Command", IOSetting.Importance.HIGH, "What kind of job do you want to perform?", commandOptions, "energy calculation"));
    comment = addSetting(new StringIOSetting("Comment", IOSetting.Importance.LOW, "What comment should be put in the file?", "Created with CDK (http://cdk.sf.net/)"));
    memory = addSetting(new StringIOSetting("Memory", IOSetting.Importance.LOW, "How much memory do you want to use?", "unset"));
    shell = addSetting(new BooleanIOSetting("OpenShell", IOSetting.Importance.MEDIUM, "Should the calculation be open shell?", "false"));
    proccount = addSetting(new IntegerIOSetting("ProcessorCount", IOSetting.Importance.LOW, "How many processors should be used by Gaussian?", "1"));
    usecheckpoint = new BooleanIOSetting("UseCheckPointFile", IOSetting.Importance.LOW, "Should a check point file be saved?", "false");
}