//获取所有分支
private List <string> GetAllBranch(TreeNodes rootTree)
{
//获取所有的线
List <string> mrvBranch = new List <string>();
InitTreeWithDepth(rootTree);
SearchAllBranch(rootTree, mrvBranch, 'a', 0);
SortByLengthWithList(mrvBranch);
return(mrvBranch);
}
/// <summary>
/// 绘图
/// </summary>
/// <param name="rootTree"></param>
/// <returns></returns>
private MDocument WriteBrachTree(TreeNodes rootTree)
{
//获取所有分支
List <string> listBranch = GetAllBranch(rootTree);
//开始遍历子节点
_ListTextPosition = new List <string>();
MDocument md = WriteBranchWithMD(listBranch);
return(md);
}
/// <summary>
/// 找当前节点的最长路线(反向输出路线)
/// </summary>
/// <param name="node"></param>
/// <param name="isRoots">用于判断当前分支是否是最长分支搜索</param>
/// <returns></returns>
private string GetMaxLengthRoute(TreeNodes node, bool isRoots, char index, int level)
{
node.IsSearch = true;
if (node.Children.Count == 0)
{
return(node.Smiles + ";" + level + index);
}
int dept = -1;
TreeNodes temp = new TreeNodes();
int i = 0;
int tag_i = 0;
foreach (var item in node.Children)
{
if (dept < item.MaxDepth)
{
dept = item.MaxDepth;
temp = item;
tag_i = i;
}
i++;
}
if (isRoots)
{
string str = string.Empty;
int j = 0;
foreach (var item in node.Children)
{
if (item.NodeID != temp.NodeID)
{
if (string.IsNullOrEmpty(str))
{
str += item.Smiles + ";" + (level + 1) + Convert.ToChar('a' + j);
}
else
{
str += "," + item.Smiles + ";" + (level + 1) + Convert.ToChar('a' + j);
}
}
j++;
}
if (DicBranchSmiles == null)
{
DicBranchSmiles = new Dictionary <int, string>();
}
DicBranchSmiles.Add(temp.MaxDepth, str);
}
char childIndex = Convert.ToChar('a' + tag_i);
return(GetMaxLengthRoute(temp, isRoots, childIndex, level + 1) + "," + node.Smiles + ";" + level + index);
}
/// <summary>
/// 绘图
/// </summary>
/// <param name="rootTree"></param>
/// <returns></returns>
private MDocument WriteTree(TreeNodes rootTree)
{
MoleCulePostion mp = new MoleCulePostion(rootTree.Smiles);
MDocument md = new MDocument(mp.Mol);
//初始化树的叶子节点数量
InitTreeLeapNum(rootTree);
//开始遍历子节点
_DicListTextPosition = new Dictionary <int, List <string> >();
_DicListTextPosition.Add(0, new List <string>()); //上
_DicListTextPosition.Add(1, new List <string>()); //中
_DicListTextPosition.Add(2, new List <string>()); //下
SearchChildNode(rootTree, md, mp, mp.Mol, 1);
return(md);
}
/// <summary>
/// 返回整个路线列表
/// </summary>
/// <param name="result"></param>
/// <returns></returns>
public string WriteToMrvWithAllRouteWithStr(string result)
{
//取根路线
List <TreeNodes> treeNodes = JsonConvert.DeserializeObject <List <TreeNodes> >(result);
TreeNodes rootTree = new TreeNodes();
foreach (var item in treeNodes)
{
if (item.PID == 0)
{
rootTree = item;
}
}
//树绘图
MDocument md = WriteTree(rootTree);
return(MolExporter.exportToFormat(md, "mrv"));
}
/// <summary>
/// 初始化树的叶子节点数量
/// </summary>
/// <param name="rootTree"></param>
/// <returns></returns>
private void InitTreeLeapNum(TreeNodes treeNode)
{
int num = 0;
foreach (var item in treeNode.Children)
{
if (item.Children.Count == 0)
{
item.ChildLeapNum = 1;
}
else
{
InitTreeLeapNum(item);
}
num += item.ChildLeapNum;
}
treeNode.ChildLeapNum = num;
}
/// <summary>
/// 找到所有不存在重复分子的分支
/// </summary>
/// <param name="node"></param>
/// <param name="mrvBranch"></param>
private void SearchAllBranch(TreeNodes node, List <string> mrvBranch, char index, int level)
{
if (node.IsSearch == false)
{
//找当前节点的最长路线
string route = GetMaxLengthRoute(node, node.PID == 0 ? true : false, index, level);
if (route.Split(',').Count() > 1)
{
mrvBranch.Add(route);
}
node.IsSearch = true;
}
int i = 0;
foreach (var item in node.Children)
{
SearchAllBranch(item, mrvBranch, Convert.ToChar('a' + i++), level + 1);
}
}
/// <summary>
/// 初始化树所有节点的长度
/// </summary>
/// <param name="rootTree"></param>
private void InitTreeWithDepth(TreeNodes node)
{
if (node.Children.Count == 0)
{
node.MaxDepth = 1;
return;
}
int childDept = -1;
foreach (var item in node.Children)
{
InitTreeWithDepth(item);
if (item.MaxDepth > childDept)
{
childDept = item.MaxDepth;
}
}
node.MaxDepth = 1 + childDept;
}
/// <summary>
/// 返回文件流的mrv
/// </summary>
/// <param name="result"></param>
/// <returns></returns>
public MemoryStream WriteToMrvWithBranch(string result)
{
//取根路线
List <TreeNodes> treeNodes = JsonConvert.DeserializeObject <List <TreeNodes> >(result);
TreeNodes rootTree = new TreeNodes();
foreach (var item in treeNodes)
{
if (item.PID == 0)
{
rootTree = item;
}
}
//树绘图
MDocument md = WriteBrachTree(rootTree);
MemoryStream stream = new MemoryStream(MolExporter.exportToBinFormat(md, "cdx"));
return(stream);
}
public TreeNodes(TreeNodes fatherNode, Reaction react)
{
//NodeID = nodeID;
Smiles = react.smilesInCode;
if (fatherNode != null)
{
father = fatherNode;
//PID = father.NodeID;
level = father.level + 1;
searchedSmiles = father.searchedSmiles.ToList();
father.Children.Add(this);
}
reaction = react;
CAS = react.cas;
//MolPrice = react.MolPrice;
//reaction = new ReturnList();
//reaction.reactionObject = new List<Reaction>();
//Reaction re = react;
////re.smilesInCode = react;
//reaction.reactionObject.Add(re);
searchedSmiles.Add(Smiles);
}
/// <summary>
/// 遍历子节点加入画图中
/// </summary>
/// <param name="node">当前节点</param>
/// <param name="md">画图对象</param>
/// <param name="previousMp">前一个节点的位置坐标对象</param>
/// <param name="RootMol">根mol</param>
/// <param name="level">层级</param>
private void SearchChildNode(TreeNodes node, MDocument md, MoleCulePostion previousMp, Molecule RootMol, int bracnchIndex)
{
double molLeftSpace = 0;
int num = node.Children.Count;
if (num == 1)
{
TreeNodes childNode = node.Children[0];
//绘制
MoleCulePostion mp = new MoleCulePostion(childNode.Smiles);
molLeftSpace = mp.Center_x - mp.Left_x;
SetMolPosition(mp, previousMp.Right_x + SpanceX + molLeftSpace, previousMp.Center_y);
RootMol.fuse(mp.Mol);
//写mol层次号
string txt = ReactionSteps.ToString() + "a";
_DicListTextPosition[bracnchIndex].Add(txt + "," + mp.Center_x + "," + (mp.Bottom_y - TxtspaceWithMolInY));
//划水平线
MPoint p1 = new MPoint(previousMp.Right_x + SpanceX * (0.5 - SpaceLineScale / 2), previousMp.Center_y);
MPoint p2 = new MPoint(previousMp.Right_x + SpanceX * (0.5 + SpaceLineScale / 2), previousMp.Center_y);
MRectangle arrow = new MRectangle(p1, p2);
md.addObject(arrow);
//写反应步次
md.addObject(CreateMTextBox((ReactionSteps++).ToString(),
new MPoint(previousMp.Right_x + SpanceX * 0.5, previousMp.Center_y + ReactionIndexSpaceWithLine)));
//遍历子集
SearchChildNode(childNode, md, mp, RootMol, bracnchIndex);
}
else if (num > 1)
{
WriteText(md, bracnchIndex);
if (num % 2 == 0)
{
//对称式绘出节点位置
double topY = previousMp.Center_y;
double bottomY = previousMp.Center_y;
List <double> listHigh = new List <double>();
List <char> listChar = new List <char>();
for (int i = 0; i < num; i++)
{
listChar.Add((char)('a' + i));
}
var list = node.Children;
for (int i = 0; i < list.Count; i += 2)
{
//记录当前反应的步数
int curStep = ReactionSteps++;
double tempY1 = list[i].ChildLeapNum * SpanceY;
double tempY2 = list[i + 1].ChildLeapNum * SpanceY;
topY += tempY1 > tempY2 ? tempY1 : tempY2;
bottomY -= tempY1 > tempY2 ? tempY1 : tempY2;
listHigh.Add(topY);
listHigh.Add(bottomY);
//上半部分
MoleCulePostion mp1 = new MoleCulePostion(list[i].Smiles);
molLeftSpace = mp1.Center_x - mp1.Left_x;
SetMolPosition(mp1, previousMp.Right_x + SpanceX + molLeftSpace, topY);
RootMol.fuse(mp1.Mol);
//写mol层次号
string txt1 = curStep.ToString() + listChar[num - (num / 2 + i / 2) - 1];
_DicListTextPosition[0].Add(txt1 + "," + mp1.Center_x + "," + (mp1.Bottom_y - TxtspaceWithMolInY));
//找子集
SearchChildNode(list[i], md, mp1, RootMol, 0);
//下半部分
MoleCulePostion mp2 = new MoleCulePostion(list[i + 1].Smiles);
molLeftSpace = mp2.Center_x - mp2.Left_x;
SetMolPosition(mp2, previousMp.Right_x + SpanceX + molLeftSpace, bottomY);
RootMol.fuse(mp2.Mol);
//写mol层次号
string txt2 = curStep.ToString() + listChar[num / 2 + i / 2];
_DicListTextPosition[2].Add(txt2 + "," + mp2.Center_x + "," + (mp2.Bottom_y - TxtspaceWithMolInY));
//写反应步次
double startWithText = 0.5 - SpaceLineScale / 4;
md.addObject(CreateMTextBox((curStep).ToString(),
new MPoint(previousMp.Right_x + SpanceX * startWithText, previousMp.Center_y + ReactionIndexSpaceWithLine)));
WriteBranchLine(previousMp.Right_x, previousMp.Center_y, listHigh, md);
//找子集
SearchChildNode(list[i + 1], md, mp2, RootMol, 2);
}
}
else
{
//记录当前反应的步数
int curStep = ReactionSteps++;
double topY = previousMp.Center_y;
double bottomY = previousMp.Center_y;
List <double> listHigh = new List <double>();
List <char> listChar = new List <char>();
for (int i = 0; i < num; i++)
{
listChar.Add((char)('a' + i));
}
var list = node.Children;
//先绘画水平节点
MoleCulePostion mp = new MoleCulePostion(list[0].Smiles);
molLeftSpace = mp.Center_x - mp.Left_x;
SetMolPosition(mp, previousMp.Right_x + SpanceX + molLeftSpace, previousMp.Center_y);
RootMol.fuse(mp.Mol);
//写mol层次号
string txt = curStep.ToString() + listChar[num / 2];
_DicListTextPosition[1].Add(txt + "," + mp.Center_x + "," + (mp.Bottom_y - TxtspaceWithMolInY));
//找子集
SearchChildNode(list[0], md, mp, RootMol, 1);
//分隔两侧间距
double high_mp = list[0].ChildLeapNum * SpanceY;
topY += high_mp;
bottomY -= high_mp;
listHigh.Add(previousMp.Center_y);
//两端节点
for (int i = 1; i < list.Count; i += 2)
{
double tempY1 = list[i].ChildLeapNum * SpanceY;
double tempY2 = list[i + 1].ChildLeapNum * SpanceY;
topY += tempY1 > tempY2 ? tempY1 : tempY2;
bottomY -= tempY1 > tempY2 ? tempY1 : tempY2;
listHigh.Add(topY);
listHigh.Add(bottomY);
//上半部分
MoleCulePostion mp1 = new MoleCulePostion(list[i].Smiles);
molLeftSpace = mp1.Center_x - mp1.Left_x;
SetMolPosition(mp1, previousMp.Right_x + SpanceX + molLeftSpace, topY);
RootMol.fuse(mp1.Mol);
//写mol层次号
string txt1 = curStep.ToString() + listChar[num / 2 - 1 - i / 2];
_DicListTextPosition[0].Add(txt1 + "," + mp1.Center_x + "," + (mp1.Bottom_y - TxtspaceWithMolInY));
//找子集
SearchChildNode(list[i], md, mp1, RootMol, 0);
//下半部分
MoleCulePostion mp2 = new MoleCulePostion(list[i + 1].Smiles);
molLeftSpace = mp2.Center_x - mp2.Left_x;
SetMolPosition(mp2, previousMp.Right_x + SpanceX + molLeftSpace, bottomY);
RootMol.fuse(mp2.Mol);
//写mol层次号
string txt2 = curStep.ToString() + listChar[num / 2 + 1 + i / 2];
_DicListTextPosition[2].Add(txt2 + "," + mp2.Center_x + "," + (mp2.Bottom_y - TxtspaceWithMolInY));
//写反应步次
double startWithText = 0.5 - SpaceLineScale / 4;
md.addObject(CreateMTextBox((curStep).ToString(), new MPoint(previousMp.Right_x + SpanceX * startWithText, previousMp.Center_y + ReactionIndexSpaceWithLine)));
WriteBranchLine(previousMp.Right_x, previousMp.Center_y, listHigh, md);
//找子集
SearchChildNode(list[i + 1], md, mp2, RootMol, 2);
}
}
}
else
{
WriteText(md, bracnchIndex);
}
}
// build treenodes from root
private TreeNodes createTreeNodes()
{
// root
Reaction reac = new Reaction();
reac.canMake = targetReactif.canMake;
reac.smilesInCode = targetReactif.smilesInCode;
reac.knownMol = targetReactif.knownMol;
TreeNodes treeRoot = new TreeNodes();
treeRoot.reaction = reac;
treeRoot.Smiles = reac.smilesInCode;
treeRoot.Feasibility = ((reaction.HasRegioError != 0 || reaction.Retro.MayHaveError != 0) ? 1 : 0)
+ reaction.Retro.IncompatbleIDs.Count + reaction.Retro.UncertantIncompatbleIDs.Count;
treeRoot.ComboRetroReactionID = reaction.Retro.ComboRetroReactionID;
treeRoot.ComboRetroReactionIDs = reaction.Retro.ComboRetroReactionIDs;
treeRoot.prodcdid = reaction.similCdid;
treeRoot.RetroReactionID = reaction.Retro.RetroReactionID;
treeRoot.RetroReactionIDs = reaction.Retro.RetroReactionIDs;
treeRoot.fiabilityScore = reaction.Retro.fiabilityScore;
treeRoot.needProtection = reaction.Retro.NeedProtection;
treeRoot.reactionId = reaction.reactionID;
//if (reaction.Retro.groupDetail != null && reaction.Retro.groupDetail.Count > 0)
//{
// var mingroup = reaction.Retro.groupDetail.FirstOrDefault();
// treeRoot.testString = (((reaction.HasRegioError + reaction.Retro.MayHaveError) > 0 ? " regio" : "") + reaction.Retro.Frequency.ToString("0.0000") + " " + GroupInfo.groupNameDict[mingroup.Key] + " " + mingroup.Value.count + " " + mingroup.Value.Score.ToString("0.00"));
//}
//else
//{
// treeRoot.testString = (((reaction.HasRegioError + reaction.Retro.MayHaveError) > 0 ? " regio" : "") + reaction.Retro.Frequency.ToString("0.0000"));
//}
//treeRoot.testString = reaction.similRank.ToString("0.00") + " " + reaction.Retro.fiabilityScore;//reaction.Retro.Count + " " + groupRank; //reaction.Retro.TotalCount + "-" + reaction.Retro.RetroTypeCount;//
treeRoot.testString = ((reaction.Retro.IncompatbleIDs.Count + reaction.Retro.UncertantIncompatbleIDs.Count) > 0 ? "compat" : "") + ((reaction.HasRegioError + reaction.Retro.MayHaveError) > 0 ? " regio" : "") + ChoiseRank + "_" + RankIndexSimil + "|" + RankIndexScore;
treeRoot.ChoiseRank = ChoiseRank;
treeRoot.RankIndexSimil = RankIndexSimil;
treeRoot.RankIndexScore = RankIndexScore;
if (reaction.reactionObject != null)
{
foreach (var react in reaction.reactionObject)
{
Node current;
if (react.currentChildNode != null && react.currentChildNode.useCurrent)
{
current = react.currentChildNode;
react.currentChildNode.useCurrent = false;
}
else
{
current = react.BestChildNode;
}
if (current == null)
{
TreeNodes treeRoot1 = new TreeNodes();
treeRoot1.reaction = new Reaction();
treeRoot1.reaction.canMake = react.canMake;
treeRoot1.reaction.MoleculeID = react.MoleculeID;
treeRoot1.reaction.smilesInCode = react.smilesInCode;
treeRoot1.Smiles = react.smilesInCode;
treeRoot1.CAS = react.cas;
if (treeRoot1.reaction.canMake == 1)
{
treeRoot1.reaction.MolPrice = react.MolPrice;
}
treeRoot1.reaction.HasSupplier = react.HasSupplier;
treeRoot1.reaction.knownMol = react.knownMol;
treeRoot.Children.Add(treeRoot1);
continue;
}
Node child = current;
treeRoot.Children.Add(child.createTreeNodes());
}
}
return(treeRoot);
}
