/**
* Display atom-atom mapping numbers on a reaction. Each atom map index is loaded from the
* property {@link CDKConstants#ATOM_ATOM_MAPPING}.
*
* <p>Note: A depiction can not have both atom numbers and atom maps visible (but this can be
* achieved by manually setting the annotation).
*
* @return new generator for method chaining
* @see #withAtomNumbers()
* @see CDKConstants#ATOM_ATOM_MAPPING
* @see StandardGenerator#ANNOTATION_LABEL
*/
public DepictionGenerator withAtomMapNumbers() {
if (annotateAtomNum)
throw new IllegalArgumentException(
"Can not annotated atom maps, atom numbers or values are already annotated");
DepictionGenerator copy = new DepictionGenerator(this);
copy.annotateAtomMap = true;
return copy;
}
/**
* Specify a desired size of depiction. The units depend on the output format with raster images
* using pixels and vector graphics using millimeters. By default depictions are only ever made
* smaller if you would also like to make depictions fill all available space use the {@link
* #withFillToFit()} option.
*
* <p>
*
* <p>Currently the size must either both be precisely specified (e.g. 256x256) or automatic (e.g.
* {@link #AUTOMATIC}x{@link #AUTOMATIC}) you cannot for example specify a fixed height and
* automatic width.
*
* @param w max width
* @param h max height
* @return new generator for method chaining
* @see #withFillToFit()
*/
public DepictionGenerator withSize(double w, double h) {
if (w < 0 && h >= 0 || h < 0 && w >= 0)
throw new IllegalArgumentException(
"Width and height must either both be automatic or both specified");
DepictionGenerator copy = new DepictionGenerator(this);
copy.dimensions = w == AUTOMATIC ? Dimensions.AUTOMATIC : new Dimensions(w, h);
return copy;
}
/**
* Depict a set of molecules, they will be depicted in a grid with the specified number of rows
* and columns. Rows are filled first and then columns.
*
* @param mols molecules
* @param nrow number of rows
* @param ncol number of columns
* @return depiction
* @throws CDKException a depiction could not be generated
*/
public Depiction depict(Iterable<IAtomContainer> mols, int nrow, int ncol) throws CDKException {
int molId = 0;
for (IAtomContainer mol : mols) {
setIfMissing(mol, MarkedElement.ID_KEY, "mol" + ++molId);
}
// ensure we have coordinates, generate them if not
// we also rescale the molecules such that all bond
// lengths are the same.
List<Double> scaleFactors = prepareCoords(mols);
// highlight parts
for (Map.Entry<IChemObject, Color> e : highlight.entrySet())
e.getKey().setProperty(StandardGenerator.HIGHLIGHT_COLOR, e.getValue());
// setup the model scale
List<IAtomContainer> molList = FluentIterable.from(mols).toList();
DepictionGenerator copy =
this.withParam(BasicSceneGenerator.Scale.class, caclModelScale(molList));
// generate bound rendering elements
final RendererModel model = copy.getModel();
final List<Bounds> molElems = copy.generate(molList, model, 1);
// reset molecule coordinates
resetCoords(mols, scaleFactors);
// generate titles (if enabled)
final List<Bounds> titles = new ArrayList<>();
if (copy.getParameterValue(BasicSceneGenerator.ShowMoleculeTitle.class)) {
for (IAtomContainer mol : mols)
titles.add(copy.generateTitle(mol, model.get(BasicSceneGenerator.Scale.class)));
}
// remove current highlight buffer
for (IChemObject obj : this.highlight.keySet())
obj.removeProperty(StandardGenerator.HIGHLIGHT_COLOR);
this.highlight.clear();
return new MolGridDepiction(model, molElems, titles, dimensions, nrow, ncol);
}
/**
* Specifies that reactions with atom-atom mappings should have their reactants/product
* coordinates aligned. Default: true.
*
* @param val setting value
* @return new generator for method chaining
*/
public DepictionGenerator withMappedRxnAlign(boolean val) {
DepictionGenerator copy = new DepictionGenerator(this);
copy.alignMappedReactions = val;
return copy;
}
/**
* Adds to the highlight the coloring of reaction atom-maps. The optional color array is used as
* the pallet with which to highlight. If none is provided a set of high-contrast colors will be
* used.
*
* @param colors array of colors
* @return new generator for method chaining
* @see #withAtomMapNumbers()
* @see #withAtomMapHighlight()
*/
public DepictionGenerator withAtomMapHighlight(Color[] colors) {
DepictionGenerator copy = new DepictionGenerator(this);
copy.highlightAtomMap = true;
copy.atomMapColors = Arrays.copyOf(colors, colors.length);
return copy;
}
/**
* Depict a reaction.
*
* @param rxn reaction instance
* @return depiction
* @throws CDKException a depiction could not be generated
*/
public Depiction depict(IReaction rxn) throws CDKException {
ensure2dLayout(rxn); // can reorder components!
final Color fgcol =
getParameterValue(StandardGenerator.AtomColor.class)
.getAtomColor(rxn.getBuilder().newInstance(IAtom.class, "C"));
final List<IAtomContainer> reactants = toList(rxn.getReactants());
final List<IAtomContainer> products = toList(rxn.getProducts());
final List<IAtomContainer> agents = toList(rxn.getAgents());
// set ids for tagging elements
int molId = 0;
for (IAtomContainer mol : reactants) {
setIfMissing(mol, MarkedElement.ID_KEY, "mol" + ++molId);
setIfMissing(mol, MarkedElement.CLASS_KEY, "reactant");
}
for (IAtomContainer mol : products) {
setIfMissing(mol, MarkedElement.ID_KEY, "mol" + ++molId);
setIfMissing(mol, MarkedElement.CLASS_KEY, "product");
}
for (IAtomContainer mol : agents) {
setIfMissing(mol, MarkedElement.ID_KEY, "mol" + ++molId);
setIfMissing(mol, MarkedElement.CLASS_KEY, "agent");
}
final Map<IChemObject, Color> myHighlight = new HashMap<>();
if (highlightAtomMap) {
myHighlight.putAll(makeHighlightAtomMap(reactants, products));
}
// user highlight buffer pushes out the atom-map highlight if provided
myHighlight.putAll(highlight);
highlight.clear();
final List<Double> reactantScales = prepareCoords(reactants);
final List<Double> productScales = prepareCoords(products);
final List<Double> agentScales = prepareCoords(agents);
// highlight parts
for (Map.Entry<IChemObject, Color> e : myHighlight.entrySet())
e.getKey().setProperty(StandardGenerator.HIGHLIGHT_COLOR, e.getValue());
// setup the model scale based on bond length
final double scale = this.caclModelScale(rxn);
final DepictionGenerator copy = this.withParam(BasicSceneGenerator.Scale.class, scale);
final RendererModel model = copy.getModel();
// reactant/product/agent element generation, we number the reactants, then products then agents
List<Bounds> reactantBounds = copy.generate(reactants, model, 1);
List<Bounds> productBounds =
copy.generate(toList(rxn.getProducts()), model, rxn.getReactantCount());
List<Bounds> agentBounds =
copy.generate(
toList(rxn.getAgents()), model, rxn.getReactantCount() + rxn.getProductCount());
// remove current highlight buffer
for (IChemObject obj : myHighlight.keySet())
obj.removeProperty(StandardGenerator.HIGHLIGHT_COLOR);
// generate a 'plus' element
Bounds plus = copy.generatePlusSymbol(scale, fgcol);
// reset the coordinates to how they were before we invoked depict
resetCoords(reactants, reactantScales);
resetCoords(products, productScales);
resetCoords(agents, agentScales);
final Bounds emptyBounds = new Bounds();
final Bounds title =
copy.getParameterValue(BasicSceneGenerator.ShowReactionTitle.class)
? copy.generateTitle(rxn, scale)
: emptyBounds;
final List<Bounds> reactantTitles = new ArrayList<>();
final List<Bounds> productTitles = new ArrayList<>();
if (copy.getParameterValue(BasicSceneGenerator.ShowMoleculeTitle.class)) {
for (IAtomContainer reactant : reactants)
reactantTitles.add(copy.generateTitle(reactant, scale));
for (IAtomContainer product : products) productTitles.add(copy.generateTitle(product, scale));
}
final Bounds conditions =
generateReactionConditions(rxn, fgcol, model.get(BasicSceneGenerator.Scale.class));
return new ReactionDepiction(
model,
reactantBounds,
productBounds,
agentBounds,
plus,
rxn.getDirection(),
dimensions,
reactantTitles,
productTitles,
title,
conditions,
fgcol);
}
/**
* Low-level option method to set a rendering model parameter.
*
* @param key option key
* @param value option value
* @param <T> option key type
* @param <U> option value type
* @return new generator for method chaining
*/
public <T extends IGeneratorParameter<S>, S, U extends S> DepictionGenerator withParam(
Class<T> key, U value) {
DepictionGenerator copy = new DepictionGenerator(this);
copy.setParam(key, value);
return copy;
}
