Bug Fix

src/Chemistry/Compounds/Implements/Compound.cs

@@ -351,14 +351,19 @@ public class Compound
             return Null;
         if ((!byRatio && amount.IsEqualApprox(Amount)) || (byRatio && amount.IsEqualApprox(1)))
         {
+            
+            double deltaV = Volume;
             HomogeneousMixture.Compounds.Remove(this);
             HomogeneousMixture = HomogeneousMixture.Null;
+            HomogeneousMixture.Volume -= deltaV;
             return this;
         }
         double ebs = Energy;
         Compound res = Copy();
         if(!byRatio)
         {
+            if (amount > Amount)
+                throw new Exception("????");
             double ratio = amount / Amount;
             Amount -= amount;
             res.Amount = amount;
@@ -373,6 +378,8 @@ public class Compound
             Energy = ebs * (1d - amount);
         }
         res.HomogeneousMixture = HomogeneousMixture.Null;
+        if (Amount < 0 || res.Amount < 0)
+            throw new Exception("?");
         return res;
     }
     /// <summary>

src/Chemistry/Mixtures/Implements/HomogeneousMixture.cs

@@ -149,8 +149,6 @@ public class HomogeneousMixture
         {
             if ((c.Amount * 0.125).IsEqualApprox(0) || c.Atoms.Count > 15) 
                 continue;
-            if(c.Expression.Equals("P2So"))
-                Console.WriteLine("?");
             foreach(BaseBond b in c.Bonds)
             {
                 if(b.Connected || !(b.Energy > b.BondingEnergy))
@@ -322,6 +320,17 @@ public class HomogeneousMixture
         into.AddLayer(res);
         return res;
     }
+    /// <summary>
+    /// Remove a compound from the homogeneous mixture
+    /// </summary>
+    /// <param name="compound"></param>
+    public void RemoveCompound(Compound compound)
+    {
+        double deltaV = compound.Volume;
+        Compounds.Remove(compound);
+        compound.HomogeneousMixture = Null;
+        Volume -= deltaV;
+    }
 
     /// <summary>
     /// Add compound into the homogeneous mixture
@@ -672,12 +681,17 @@ public class HomogeneousMixture
             .Rayleigh(Ita) * 255
     );
 
+    public double OsmoticLevel => StateMatrix.Get
+        .ConjugateOn(new DiagR3(Phase, Math.PI, -Phase))
+        .Rayleigh(LogStateMatrix.Get.ColumnAverage);
     /// <summary>
     /// Should not be used by any methods except ResolveNext and ResolvePrev
     /// </summary>
     private void PureResolve(HomogeneousMixture hOther)
     {
-        HashSet<Compound> toAbsorb = new ();
+        HashSet< (Compound, double)> toAbsorb = new ();
+        if (hOther.OsmoticLevel > OsmoticLevel)
+            return;
         foreach (Compound c in hOther.Compounds)
         {
             double eigenRes = EigenResolvability(c);
@@ -687,7 +701,7 @@ public class HomogeneousMixture
                 continue;
             if (eigenRes.IsEqualApprox(0))
             {
-                toAbsorb.Add(c);
+                toAbsorb.Add((c, c.Amount));
                 continue;
             }
 
@@ -701,17 +715,19 @@ public class HomogeneousMixture
             double splitAmount = Math.Min(maxResAmount, c.Amount);
             if(splitAmount.IsEqualApprox(0))
                 continue;
-            string log = $"{splitAmount} split from {c.Amount} * {c.Expression}";
+            toAbsorb.Add((c, splitAmount));
-            Compound cSplit = c.Split(splitAmount);
+            //Compound cSplit = c.Split(splitAmount);
-            cSplit.TraceLog.Add(log);
+            //toAbsorb.Add(cSplit);
-            toAbsorb.Add(cSplit);
         }
-        foreach (Compound c in toAbsorb)
+        foreach ((Compound c, double a) in toAbsorb)
         {
-            double v = c.Volume;
+            Compound sp = c.Split(a);
+            double v = sp.Volume;
             hOther.Volume -= v;
             Volume += v;
-            AddCompound(c);
+            /*if (c.Amount.IsEqualApprox(0))
+                hOther.RemoveCompound(c);*/
+            AddCompound(sp);
         }
         if(hOther.Amount.IsEqualApprox(0))
             HeterogeneousMixture.RemoveLayer(hOther);
@@ -738,43 +754,46 @@ public class HomogeneousMixture
 
     private bool Precipitate()
     {
+        HashSet<(Compound, double)> toDeposit = new();
         foreach (Compound c in Compounds)
         {
             double maxRes = Resolvability(c);
-            if (maxRes < 0)
+            if (maxRes < 0 || maxRes > c.Concentration)
                 continue;
             double maxResAmount = maxRes * (Amount - c.Amount);
             if(maxResAmount.IsEqualApprox(0))
                 continue;
-
+            double aDiff = c.Amount - maxResAmount;
-            double aDiff = c.Amount - maxResAmount; 
             if (aDiff.IsSignificantlyGreaterThen(0) )
+                toDeposit.Add((c, aDiff));
+        }
+
+        foreach ((Compound c, double a) in toDeposit)
+        {
+            Compound oth = c.Split(a);
+            if (oth.FreeDensity.Get > FreeDensity.Get)
             {
-                Compound oth = c.Split(c.Amount - maxResAmount);
+                if (Layer.Next.IsEnding)
-                if (oth.FreeDensity.Get > FreeDensity.Get)
                 {
-                    if (Layer.Next.IsEnding)
+                    HomogeneousMixture m = HeterogeneousMixture.AddLayer();
-                    {
+                    m.Layer.MoveAfter(Layer);
-                        HomogeneousMixture m = HeterogeneousMixture.AddLayer();
+                    m.AddCompound(oth);
-                        m.Layer.MoveAfter(Layer);
+                    m.Volume = m.FreeVolume;
-                        m.AddCompound(oth);
+                    return true;
-                        m.Volume = m.FreeVolume;
-                        return true;
-                    }
-                    Layer.Next.Value.AddCompound(oth);
                 }
-                else
+                Layer.Next.Value.AddCompound(oth);
+            }
+            else
+            {
+                if (Layer.Previous.IsEnding)
                 {
-                    if (Layer.Previous.IsEnding)
+                    HomogeneousMixture m = HeterogeneousMixture.AddLayer();
-                    {
+                    m.Layer.MoveBefore(Layer);
-                        HomogeneousMixture m = HeterogeneousMixture.AddLayer();
+                    m.AddCompound(oth);
-                        m.Layer.MoveBefore(Layer);
+                    m.Volume = m.FreeVolume;
-                        m.AddCompound(oth);
+                    return true;
-                        m.Volume = m.FreeVolume;
-                        return true;
-                    }
-                    Layer.Previous.Value.AddCompound(oth);
                 }
+                Layer.Previous.Value.AddCompound(oth);
             }
         }
         return false;
@@ -792,7 +811,7 @@ public class HomogeneousMixture
     }
 
     /// <summary>
-    /// combine identical compounds in the miture
+    /// combine identical compounds in the mixture
     /// </summary>
     public void Degenerate()
     {

src/Chemistry/Mixtures/Resolver/HomogeneousMixtureResolver.cs

@@ -16,8 +16,8 @@ public static class HomogeneousMixtureResolver
     private static readonly Regex Matcher = new Regex(MatchString);
     
     private const string VolumeRegex = @"\?V\(([0-9,]+)\)";
-    private const string EnergyRegex = @"\?E\(([0-9,]+)\)";
+    private const string EnergyRegex = @"\?ENG\(([0-9,]+)\)";
-    private const string EnvMatchString = VolumeRegex + EnergyRegex;
+    private const string EnvMatchString = EnergyRegex + VolumeRegex;
     private static readonly Regex EnvMatcher = new Regex(EnvMatchString);
     /// <summary>
     /// split different compounds