/// <summary>
/// Constructs an empty, forward reaction.
/// </summary>
public Reaction()
{
this.reactants = Builder.NewAtomContainerSet();
this.products = Builder.NewAtomContainerSet();
this.agents = Builder.NewAtomContainerSet();
this.mappings = new List <IMapping>();
direction = ReactionDirection.Forward;
}
public virtual void TestSetDirection_IReaction_Direction()
{
IReaction reaction = (IReaction)NewChemObject();
ReactionDirection direction = ReactionDirection.Bidirectional;
reaction.Direction = direction;
Assert.AreEqual(direction, reaction.Direction);
}
public ReactionDepiction(RendererModel model,
List <Bounds> reactants,
List <Bounds> products,
List <Bounds> agents,
Bounds plus,
ReactionDirection direction,
Dimensions dimensions,
IList <Bounds> reactantTitles,
IList <Bounds> productTitles,
Bounds title,
Bounds conditions,
Color fgcol)
: base(model)
{
this.model = model;
this.dimensions = dimensions;
this.title = title;
this.fgcol = fgcol;
// side components (catalysts, solvents, etc) note we deliberately
// swap sideGrid width and height as we to stack agents on top of
// each other. By default determineGrid tries to make the grid
// wide but we want it tall
this.sideComps.AddRange(agents);
var sideGrid = Dimensions.DetermineGrid(sideComps.Count);
var prelimSideDim = Dimensions.OfGrid(sideComps,
yOffsetSide = new double[sideGrid.Width + 1],
xOffsetSide = new double[sideGrid.Height + 1]);
// build the main components, we add a 'plus' between each molecule
foreach (var reactant in reactants)
{
this.mainComp.Add(reactant);
this.mainComp.Add(plus);
}
// replacing trailing plus with placeholder for arrow
if (!reactants.Any())
{
this.mainComp.Add(new Bounds());
}
else
{
this.mainComp[this.mainComp.Count - 1] = new Bounds();
}
foreach (var product in products)
{
this.mainComp.Add(product);
this.mainComp.Add(plus);
}
// trailing plus not needed
if (products.Any())
{
this.mainComp.RemoveAt(this.mainComp.Count - 1);
}
// add title if supplied, we simply line them up with
// the main components and the add them as an extra
// row
if (reactantTitles.Any() || productTitles.Any())
{
if (reactantTitles.Any() && reactantTitles.Count != reactants.Count)
{
throw new ArgumentException("Number of reactant titles differed from number of reactants");
}
if (productTitles.Any() && productTitles.Count != products.Count)
{
throw new ArgumentException("Number of product titles differed from number of products");
}
var mainTitles = new List <Bounds>();
foreach (var reactantTitle in reactantTitles)
{
mainTitles.Add(reactantTitle);
mainTitles.Add(new Bounds());
}
if (!reactants.Any())
{
mainTitles.Add(new Bounds()); // gap for arrow
}
foreach (var productTitle in productTitles)
{
mainTitles.Add(productTitle);
mainTitles.Add(new Bounds());
}
// remove trailing space for plus
if (products.Any())
{
mainTitles.RemoveAt(mainTitles.Count - 1);
}
Trace.Assert(mainTitles.Count == mainComp.Count);
this.mainComp.AddRange(mainTitles);
this.nRow = 2;
this.nCol = mainComp.Count / 2;
}
else
{
this.nRow = 1;
this.nCol = mainComp.Count;
}
this.conditions = conditions;
// arrow parameters
this.arrowIdx = Math.Max(reactants.Count + reactants.Count - 1, 0);
this.direction = direction;
this.arrowHeight = plus.Height * 2;
this.minArrowWidth = 4 * arrowHeight;
mainDim = Dimensions.OfGrid(mainComp,
yOffsets = new double[nRow + 1],
xOffsets = new double[nCol + 1]);
double middleRequired = Math.Max(prelimSideDim.width, conditions.Width);
// avoid v. small arrows, we take in to account the padding provided by the arrow head height/length
if (middleRequired < minArrowWidth - arrowHeight - arrowHeight)
{
// adjust x-offset so side components are centered
double xAdjust = (minArrowWidth - middleRequired) / 2;
for (int i = 0; i < xOffsetSide.Length; i++)
{
xOffsetSide[i] += xAdjust;
}
// need to recenter agents
if (conditions.Width > prelimSideDim.width)
{
for (int i = 0; i < xOffsetSide.Length; i++)
{
xOffsetSide[i] += (conditions.Width - prelimSideDim.width) / 2;
}
}
// update side dims
this.sideDim = new Dimensions(minArrowWidth, prelimSideDim.height);
this.condDim = new Dimensions(minArrowWidth, conditions.Height);
}
else
{
// arrow padding
for (int i = 0; i < xOffsetSide.Length; i++)
{
xOffsetSide[i] += arrowHeight;
}
// need to recenter agents
if (conditions.Width > prelimSideDim.width)
{
for (int i = 0; i < xOffsetSide.Length; i++)
{
xOffsetSide[i] += (conditions.Width - prelimSideDim.width) / 2;
}
}
this.sideDim = new Dimensions(2 * arrowHeight + middleRequired,
prelimSideDim.height);
this.condDim = new Dimensions(2 * arrowHeight + middleRequired,
conditions.Height);
}
}
