/** *{@inheritDoc} */ @Override public <S extends IOSetting> S getSetting(String name) { return settings.get(name); }
/** *{@inheritDoc} */ @Override public IOSetting[] getIOSettings() { return settings.toArray(new IOSetting[0]); }
/** *{@inheritDoc} */ @Override public <S extends IOSetting> S addSetting(IOSetting setting) { return (S) settings.add(setting); }
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 customizeJob() { fireIOSettingQuestion(optimize); try { if (optimize.isSet()) { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK PRECISE"); } else { mopacCommands.setSetting("PM3 NOINTER NOMM BONDS MULLIK XYZ 1SCF"); } } catch (CDKException exception) { throw new IllegalArgumentException(exception); } fireIOSettingQuestion(mopacCommands); }
/** * Sets the setting for a certain question. The setting * is of type String, and any string is accepted. */ @Override public void setSetting(String setting) throws CDKException { // anything is accepted super.setSetting(setting); }
/** *{@inheritDoc} */ @Override public boolean hasSetting(String name) { return settings.has(name); }
/** *{@inheritDoc} */ @Override public Collection<IOSetting> getSettings() { return settings.getSettings(); }
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")); }
/** * Sets the setting for a certain question. The setting * is of type String, and any string is accepted. */ @Override public void setSetting(String setting) throws CDKException { // anything is accepted super.setSetting(setting); }
/** *{@inheritDoc} */ @Override public <S extends IOSetting> S getSetting(String name, Class<S> c) { return settings.get(name, c); }
/** *{@inheritDoc} */ @Override public IOSetting[] getIOSettings() { return settings.toArray(new IOSetting[0]); }
/** *{@inheritDoc} */ @Override public <S extends IOSetting> S addSetting(IOSetting setting) { return (S) settings.add(setting); }
/** *{@inheritDoc} */ @Override public boolean hasSetting(String name) { return settings.has(name); }
/** *{@inheritDoc} */ @Override public Collection<IOSetting> getSettings() { return settings.getSettings(); }
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")); }
/** *{@inheritDoc} */ @Override public <S extends IOSetting> S getSetting(String name) { return settings.get(name); }
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")); }
/** *{@inheritDoc} */ @Override public <S extends IOSetting> S getSetting(String name, Class<S> c) { return settings.get(name, c); }
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")); }