private void initIOSettings() { optimize = addSetting(new BooleanIOSetting("Optimize", IOSetting.Importance.MEDIUM, "Should the structure be optimized?", "true")); mopacCommands = addSetting(new StringIOSetting("Commands", IOSetting.Importance.LOW, "What Mopac commands should be used (overwrites other choices)?", "PM3 NOINTER NOMM BONDS MULLIK PRECISE")); }
private void initIOSettings() { optimize = addSetting(new BooleanIOSetting("Optimize", IOSetting.Importance.MEDIUM, "Should the structure be optimized?", "true")); mopacCommands = addSetting(new StringIOSetting("Commands", IOSetting.Importance.LOW, "What Mopac commands should be used (overwrites other choices)?", "PM3 NOINTER NOMM BONDS MULLIK PRECISE")); }
"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"));
"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"));
private void initIOSettings() { write2DCoordinates = addSetting(new BooleanIOSetting("write2DCoordinates", IOSetting.Importance.LOW, "Should 2D coordinates be added?", "true")); write3DCoordinates = addSetting(new BooleanIOSetting("write3DCoordinates", IOSetting.Importance.LOW, "Should 3D coordinates be added?", "true")); builder = addSetting(new StringIOSetting("builder", IOSetting.Importance.LOW, "Which IChemObjectBuilder should be used?", "DefaultChemObjectBuilder")); }
private void initIOSettings() { write2DCoordinates = addSetting(new BooleanIOSetting("write2DCoordinates", IOSetting.Importance.LOW, "Should 2D coordinates be added?", "true")); write3DCoordinates = addSetting(new BooleanIOSetting("write3DCoordinates", IOSetting.Importance.LOW, "Should 3D coordinates be added?", "true")); builder = addSetting(new StringIOSetting("builder", IOSetting.Importance.LOW, "Which IChemObjectBuilder should be used?", "DefaultChemObjectBuilder")); }
private void initIOSettings() { cmlIds = addSetting(new BooleanIOSetting("CMLIDs", IOSetting.Importance.LOW, "Should the output use CML identifiers?", "true")); namespacedOutput = addSetting(new BooleanIOSetting("NamespacedOutput", IOSetting.Importance.LOW, "Should the output use namespaced output?", "true")); namespacePrefix = addSetting(new StringIOSetting("NamespacePrefix", IOSetting.Importance.LOW, "What should the namespace prefix be? [empty is no prefix]", "")); schemaInstanceOutput = addSetting(new BooleanIOSetting("SchemaInstance", IOSetting.Importance.LOW, "Should the output use the Schema-Instance attribute?", "false")); instanceLocation = addSetting(new StringIOSetting("InstanceLocation", IOSetting.Importance.LOW, "Where is the schema found?", "")); indent = addSetting(new BooleanIOSetting("Indenting", IOSetting.Importance.LOW, "Should the output be indented?", "true")); xmlDeclaration = addSetting(new BooleanIOSetting("XMLDeclaration", IOSetting.Importance.LOW, "Should the output contain an XML declaration?", "true")); }
private void initIOSettings() { cmlIds = addSetting(new BooleanIOSetting("CMLIDs", IOSetting.Importance.LOW, "Should the output use CML identifiers?", "true")); namespacedOutput = addSetting(new BooleanIOSetting("NamespacedOutput", IOSetting.Importance.LOW, "Should the output use namespaced output?", "true")); namespacePrefix = addSetting(new StringIOSetting("NamespacePrefix", IOSetting.Importance.LOW, "What should the namespace prefix be? [empty is no prefix]", "")); schemaInstanceOutput = addSetting(new BooleanIOSetting("SchemaInstance", IOSetting.Importance.LOW, "Should the output use the Schema-Instance attribute?", "false")); instanceLocation = addSetting(new StringIOSetting("InstanceLocation", IOSetting.Importance.LOW, "Where is the schema found?", "")); indent = addSetting(new BooleanIOSetting("Indenting", IOSetting.Importance.LOW, "Should the output be indented?", "true")); xmlDeclaration = addSetting(new BooleanIOSetting("XMLDeclaration", IOSetting.Importance.LOW, "Should the output contain an XML declaration?", "true")); }