Primitive

Data Structures
struct	primitive::Vertex
	This is a collection of elements, for each point, required for graph traversal. More...
struct	primitive::Graph
	This is a per-frame object, containing all the vertices for the particular frame, along with the vector of rings generated. More...

Functions
std::vector< std::vector< int > >	primitive::ringNetwork (std::vector< std::vector< int >> nList, int maxDepth)
Graph	primitive::populateGraphFromNListID (molSys::PointCloud< molSys::Point< double >, double > *yCloud, std::vector< std::vector< int >> neighHbondList)
Graph	primitive::populateGraphFromIndices (std::vector< std::vector< int >> nList)
Graph	primitive::restoreEdgesFromIndices (Graph *fullGraph, std::vector< std::vector< int >> nList)
Graph	primitive::countAllRingsFromIndex (std::vector< std::vector< int >> neighHbondList, int maxDepth)
	Creates a vector of vectors of all possible rings. More...
Graph	primitive::removeNonSPrings (Graph *fullGraph)
	Removes the non-SP rings, using the Franzblau shortest path criterion. More...
int	primitive::findRings (Graph *fullGraph, int v, std::vector< int > *visited, int maxDepth, int depth, int root=-1)
	Main function that searches for all rings. More...
int	primitive::shortestPath (Graph *fullGraph, int v, int goal, std::vector< int > *path, std::vector< int > *visited, int maxDepth, int depth=1)
	Calculates the shortest path. More...
Graph	primitive::clearGraph (Graph *currentGraph)
	Function for clearing vectors in Graph after multiple usage. More...

Variables
int	primitive::Vertex::atomIndex
std::vector< int >	primitive::Vertex::neighListIndex
	This is the index according to pointCloud. More...
bool	primitive::Vertex::inGraph
std::vector< Vertex >	primitive::Graph::pts
std::vector< std::vector< int > >	primitive::Graph::rings

Detailed Description

Function Documentation

clearGraph()

primitive::Graph primitive::clearGraph

(

Graph *

currentGraph

)

Function for clearing vectors in Graph after multiple usage.

Function for clearing Graph if it is already filled. This should be called before every frame is read in.

Parameters

[out]

currentGraph

The cleared Graph

Definition at line 444 of file franzblau.cpp.

                                                        {
  //
  std::vector<primitive::Vertex> tempPts;
  std::vector<std::vector<int>> tempRings;
  tempPts.swap(currentGraph->pts);
  tempRings.swap(currentGraph->rings);
  return *currentGraph;
}

countAllRingsFromIndex()

primitive::Graph primitive::countAllRingsFromIndex	(	std::vector< std::vector< int >>	neighHbondList,
		int	maxDepth
	)

Creates a vector of vectors of all possible rings.

Get all possible rings (only atom indices, not IDs). The input neighbour list is in terms of indices. All possible rings (including non-SP) rings are generated using a recursive backtracking algorithm. This function calls the following functions internally:

• primitive::populateGraphFromIndices (for initializing the Graph object)
• primitive::findRings (for getting all rings, using backtracking)
• primitive::restoreEdgesFromIndices (restores back-up of the edges since some may have been removed)

  Parameters

  [in]	neighHbondList	Row-ordered neighbour list by atom index (not ID).
  [in]	maxDepth	The maximum depth upto which rings will be searched. This means that rings larger than maxDepth will not be generated.

  Returns

  The Graph object for the current frame.

Definition at line 64 of file franzblau.cpp.

                                                {
  //
  primitive::Graph fullGraph; // Graph object
  std::vector<int>
      visited; // Contains the indices (NOT IDs) visited for a particular node
  int depth;   // Current depth
 
  // ------------------------------
  // Init
  // Initialize the graph object with all the information from the neighbour
  // list (of indices only)
  fullGraph = primitive::populateGraphFromIndices(neighHbondList);
  // ------------------------------
  // Loop through every vertex
  for (int iatom = 0; iatom < neighHbondList.size(); iatom++) {
    visited.clear();
    depth = 0;
    // Call the function for getting rings
    primitive::findRings(&fullGraph, iatom, &visited, maxDepth, depth);
  } // loop through every vertex
  // ------------------------------
  // Restore back-up of the edges (some may have been removed)
  fullGraph = primitive::restoreEdgesFromIndices(&fullGraph, neighHbondList);
  // ------------------------------
 
  return fullGraph;
}

findRings()

int primitive::findRings	(	Graph *	fullGraph,
		int	v,
		std::vector< int > *	visited,
		int	maxDepth,
		int	depth,
		int	root = -1
	)

Main function that searches for all rings.

All possible rings are searched for in this function, which recursively calls itself. The rings are 'grown' from the root node (which is the first vertex) using the backtracking algorithm. When it is first called (before the root node has been assigned), root is a dummy value (which is equal to -1, a value that can never be legitimate).

Parameters

[in,out]	fullGraph	Graph object containing the vertices (and the neighbour lists). Vertices may be 'removed' from the Graph.
[in]	v	The current vertex being visited or checked. It is added to the list of all vertices visited.
[in]	visited	A vector containing a list of the vertices visited for book-keeping. If the current visited vector fulfills the condition for being a ring, it is added to the rings vector of vector in the Graph.
[in]	maxDepth	The maximum depth upto which rings will be searched. This means that rings larger than maxDepth will not be generated.
[in]	depth	The current depth. When this function is called for the first time from primitive::countAllRingsFromIndex, the depth is initialized to 0. When the depth is greater than or equal to maxDepth, the function exits.
[in]	root	The first vertex, from which the current visited vector (candidate ring) is being grown. This is initialized to a dummy value of -1, when it is called from primitive::countAllRingsFromIndex.

Definition at line 116 of file franzblau.cpp.

                                                            {
  //
  int nnumNeighbours; // Number of nearest neighbours for iNode
  int n;              // Node of a neighbour (index)
  // -------------
  // For the first call:
  if (root == -1) {
    root = v;                          // Init the root as the current node
    fullGraph->pts[v].inGraph = false; // Remove the root from the graph
  }                                    // first call
  //
  // Checks
  if (depth >= maxDepth) {
    return 1; // false?
  }           // searched until the maximum length specified
  //
  // Add the current node to the visited vector
  visited->push_back(v);
  // -------------
  // Depth-first search
  // 1. Pick a root node (above)
  // 2. Search all the neighbouring nodes
  // 3. Start a recursion call, from the second nearest neighbours
  // 3(i) If the neighbour equals the root (selected in 1), ring has been found!
  // 3(ii) Or else search for all the unvisited neighbours
  // 4. Remove the root node from the graph
  // 5. Update the vector of vectors containing all rings
  // -------------
  // Start the search
  depth += 1; // Go to the next layer
  nnumNeighbours = fullGraph->pts[v].neighListIndex.size();
  // Loop through the neighbours of iNode
  for (int j = 0; j < nnumNeighbours; j++) {
    n = fullGraph->pts[v].neighListIndex[j]; // Neighbour index
    // Has a ring been found?!
    if (depth > 2 && n == root) {
      // Add the visited vector to the rings vector of vector
      fullGraph->rings.push_back(*visited);
    } // A ring has been found!
    // Otherwise search all the neighbours which have not been searched already
    else if (fullGraph->pts[n].inGraph) {
      fullGraph->pts[n].inGraph = false; // Set to false now
      // Recursive call
      primitive::findRings(fullGraph, n, visited, maxDepth, depth, root);
      fullGraph->pts[n].inGraph = true; // Put n back in the graph
    } // Search the other unsearched neighbours
  }   // end of search through all neighbours
  // -------------
  // When the depth is 2, remove just the root from the neighbours of iNode
  if (depth == 2) {
    // Search for root in the neighbour list of v
    for (int j = 0; j < fullGraph->pts[v].neighListIndex.size(); j++) {
      if (root == fullGraph->pts[v].neighListIndex[j]) {
        fullGraph->pts[v].neighListIndex.erase(
            fullGraph->pts[v].neighListIndex.begin() + j);
      } // end of erase
    }   // end of search
  }     // remove root not edges
 
  //
  (*visited).pop_back();
  //
  return 0;
}

populateGraphFromIndices()

primitive::Graph primitive::populateGraphFromIndices

(

std::vector< std::vector< int >>

nList

)

Creates a graph object and fills it with the information from a neighbour list of INDICES NOT ATOM IDs created before. NOTE: the neighbourListIndex contains the indices and NOT the atom IDs as in the neighbour list

Fills a Graph object with information from the PointCloud and the neighbour list. The indices in the neighbour list in the Vertex object are NOT the atom IDs (they are the atom indices according to the input PointCloud). The input neighbour list is by index NOT atom IDs. Otherwise, this function does the same thing as primitive::populateGraphFromNListID. The only difference is that this function takes the neighbour list BY INDEX.

Parameters

[in]

nList

The row-ordered neighbour list, containing atom indices (according to the input PointCloud).

Returns

The Graph object for the current frame.

Definition at line 248 of file franzblau.cpp.

                                                                   {
  //
  primitive::Graph fullGraph; // Contains all the information of the pointCloud
  primitive::Vertex iVertex;  // The vertex corresponding to a particular point
  int nnumNeighbours;         // Number of nearest neighbours for iatom
  int iatom, jatom;           // Atom index being saved
  // ------------------------------
  // Loop through every point in nList
  for (int i = 0; i < nList.size(); i++) {
    iatom = nList[i][0]; // Atom index of i
    // neighListIndex is simply the i^th row of nList
    //
    // Update iVertex
    iVertex.atomIndex = iatom;
    iVertex.neighListIndex = nList[i];
    // Add to the Graph object
    fullGraph.pts.push_back(iVertex);
  } // end of loop through iatom
 
  return fullGraph;
}

populateGraphFromNListID()

primitive::Graph primitive::populateGraphFromNListID	(	molSys::PointCloud< molSys::Point< double >, double > *	yCloud,
		std::vector< std::vector< int >>	neighHbondList
	)

Creates a graph object and fills it with the information from a neighbour list and pointCloud created before. NOTE: the neighbourListIndex contains the indices and NOT the atom IDs as in the neighbour list

Fills a Graph object with information from the PointCloud and the neighbour list. The indices in the neighbour list in the Vertex object are NOT the atom IDs (they are the atom indices according to the input PointCloud). The input neighbour list is by atom ID.

Parameters

[in]	yCloud	The input PointCloud.
[in]	neighHbondList	The row-ordered neighbour list, containing atom IDs, and not the atom indices.

Returns

The Graph object for the current frame.

Definition at line 192 of file franzblau.cpp.

                                              {
  //
  primitive::Graph fullGraph; // Contains all the information of the pointCloud
  primitive::Vertex iVertex;  // The vertex corresponding to a particular point
  int nnumNeighbours;         // Number of nearest neighbours for iatom
  std::vector<int> iNeigh;    // Neighbours of the current iatom
  int jatomID;                // Atom ID of the nearest neighbour
  int jatomIndex;             // Atom index of the nearest neighbour
  // ------------------------------
  // Loop through every point in yCloud
  for (int iatom = 0; iatom < yCloud->nop; iatom++) {
    // -----
    // Update the neighbours of iatom (only the indices!)
    iNeigh.clear(); // init
    nnumNeighbours = neighHbondList[iatom].size() -
                     1; // The first element is atomID of iatom
    for (int j = 1; j <= nnumNeighbours; j++) {
      jatomID = neighHbondList[iatom][j]; // Atom ID
      // Get the atom index for the vector nearest neighbour list
      auto it = yCloud->idIndexMap.find(jatomID);
      if (it != yCloud->idIndexMap.end()) {
        jatomIndex = it->second;
      } // found jatomIndex
      else {
        std::cerr << "Panic induced!\n";
        return fullGraph;
      } // jatomIndex not found
      // Update iNeigh
      iNeigh.push_back(jatomIndex);
    } // end of loop through nearest neighbours
    // -----
    // Update iVertex
    iVertex.atomIndex = iatom;
    iVertex.neighListIndex = iNeigh;
    // Add to the Graph object
    fullGraph.pts.push_back(iVertex);
  } // end of loop through every iatom
  // ------------------------------
 
  return fullGraph;
}

removeNonSPrings()

primitive::Graph primitive::removeNonSPrings

(

primitive::Graph *

fullGraph

)

Removes the non-SP rings, using the Franzblau shortest path criterion.

Removes non-SP rings (according to the Franzblau shortest path criterion) from the rings vector of vectors member n the Graph object. The rings vector of vectors contains indices and NOT atom IDs. This function calls primitive::shortestPath internally to calculate the shortest path.

Parameters

[in]

fullGraph

The Graph object for the current frame. This also contains the rings vector of vectors, which has all possible rings (possibly inclding non-SP rings).

Returns

The Graph object for the current frame.

Definition at line 307 of file franzblau.cpp.

                                                                    {
  //
  int nVertices = fullGraph->pts.size(); // Number of vertices in the graph
  int nRings = fullGraph->rings.size();  // Number of rings
  std::vector<bool> ringsToRemove; // Vector containing the logical values for
                                   // removal of the current ring index
  std::vector<int> currentRing;    // Current ring being evaluated
  int ringSize;                    // Length of the current ring
  bool removeRing; // Logical for removing the current ring (true) or not
  std::vector<std::vector<int>>
      emptyTempRings; // Empty vector of vectors to swap
  std::vector<std::vector<int>>
      primitiveRings; // Vector of vectors of rings after removing non SP rings
  int currentV;       // Current vertex
  int currentN;       // Current neighbour
  int dist_r;         // Distance over ring
  int dist_g;         // Distance over the entire graph
  int d_jk;           // Absolute difference between j and k
  std::vector<int> path;    // Vector containing a path
  std::vector<int> visited; // Vector containing the visited points
  // -------------------
  // Make sure all the vertices are in the graph before removing non-SP rings
  for (int iVer = 0; iVer < nVertices; iVer++) {
    fullGraph->pts[iVer].inGraph = true;
  } // end of loop through every vertex
  // -------------------
  // Loop through every ring
  for (int iRing = 0; iRing < nRings; iRing++) {
    currentRing = fullGraph->rings[iRing]; // Current ring
    ringSize = currentRing.size();         // Length of the current ring
    removeRing = false;                    // init
    // Loop through every j^th vertex
    for (int jVer = 0; jVer < ringSize; jVer++) {
      // connect with all other, skip j-j (distance=0) and j-(j+1) (nearest
      // neighbors)
      for (int kVer = jVer + 2; kVer < ringSize; kVer++) {
        // If not remove
        if (!removeRing) {
          currentV = currentRing[jVer]; // current 'vertex'
          currentN = currentRing[kVer]; // Current 'neighbour'
          d_jk = std::abs(jVer - kVer);
          dist_r = std::min(d_jk, std::abs(d_jk - ringSize)) +
                   1;   // Distance over the ring
          path.clear(); // init
          visited.clear();
          // Call shortest path function
          primitive::shortestPath(fullGraph, currentV, currentN, &path,
                                  &visited, dist_r, 0);
          dist_g = path.size(); // Length of the path over the graph
          if (dist_g < dist_r) {
            removeRing = true;
          } // Decide whether to keep or remove the ring
        }   // If ring is not to be removed
      }     // end of loop through k^th vertex
    }       // end of loop through j^th vertex
    // Update bool value for removal of currentRing
    ringsToRemove.push_back(removeRing);
  } // end of loop through rings
  // -------------------
  // Remove all the rings whose indices are given in the ringsToRemove vector
  for (int i = 0; i < ringsToRemove.size(); i++) {
    if (!ringsToRemove[i]) {
      primitiveRings.push_back(fullGraph->rings[i]);
    } // updates new copy
  }   // end of loop through ringsToRemove
  // -------------------
  // Update the graph rings with the primitiveRings
  emptyTempRings.swap(fullGraph->rings);
  fullGraph->rings = primitiveRings;
  // -------------------
  return *fullGraph;
}

restoreEdgesFromIndices()

primitive::Graph primitive::restoreEdgesFromIndices	(	Graph *	fullGraph,
		std::vector< std::vector< int >>	nList
	)

Re-fills the neighbour lists of a graph object from a neighbour list of INDICES NOT ATOM IDs created before. NOTE: the neighbourListIndex contains the indices and NOT the atom IDs as in the neighbour list

Re-fills the neighbour lists of a Graph object from a row-ordered neighbour list (which is BY INDEX not IDs). Some vertices may have been removed while rings were generated using the backtracking algorithm (primitive::findRings). Also, the indices in the neighbour list in the Vertex object are not the atom IDs.

Parameters

[in]	fullGraph	The Graph object for the current frame. The neighbour lists of component Vertex objects may have been depleted.
[in]	nList	The row-ordered neighbour list, containing atom indices (according to the input PointCloud).

Returns

The Graph object for the current frame.

Definition at line 283 of file franzblau.cpp.

                                                                    {
  //
  // ------------------------------
  // Loop through every point in nList
  for (int i = 0; i < nList.size(); i++) {
    // neighListIndex is simply the i^th row of nList
    // Update the neighListIndex list in the graph object
    fullGraph->pts[i].neighListIndex = nList[i];
  } // end of loop through iatom
 
  return *fullGraph;
}

ringNetwork()

std::vector< std::vector< int > > primitive::ringNetwork	(	std::vector< std::vector< int >>	nList,
		int	maxDepth
	)

Returns a vector of vectors containing the rings (of all sizes), by atom index, given the neighbour list also by index (preferably the hydrogen-bonded neighbour list). Internally uses the Graph and Vertex objects.

The vector of vector of rings, by index, is returned, given a neighbour list (also by index) and the maximum depth upto which rings will be searched, using the Franzblau algorithm for shortest paths. This function is registered in Lua and exposed to the user. This internally calls the functions:

• primitive::countAllRingsFromIndex (to generate all rings)
• primitive::removeNonSPrings (to only get the primitive rings)

  Parameters

  [in]	nList	Row-ordered neighbour list by index (and NOT the atom ID)
  [in]	maxDepth	The maximum depth upto which rings will be searched. This means that rings larger than maxDepth in length will not be generated.

  Returns

  A vector of vectors of the rings; each ring contains the atom indices of the ring members.

Definition at line 32 of file franzblau.cpp.

                                                                    {
  //
  primitive::Graph fullGraph; // Graph object, contains the connectivity
                              // information from the neighbourlist
 
  // Find all possible rings, using backtracking. This may contain non-primitive
  // rings as well.
  fullGraph = primitive::countAllRingsFromIndex(nList, maxDepth);
 
  // Remove all non-SP rings using the Franzblau algorithm.
  fullGraph = primitive::removeNonSPrings(&fullGraph);
 
  // The rings vector of vectors inside the fullGraph graph object is the ring
  // network information we want
  return fullGraph.rings;
}

shortestPath()

int primitive::shortestPath	(	Graph *	fullGraph,
		int	v,
		int	goal,
		std::vector< int > *	path,
		std::vector< int > *	visited,
		int	maxDepth,
		int	depth = 1
	)

Calculates the shortest path.

Calculates the shortest path for a particular ring. This function uses recursion.

Parameters

[in]	fullGraph	The Graph object for the current frame.
[in]	v	The current vertex being checked.
[in]	goal	The first element of the candidate ring being checked (the root node).
[in]	path	The path or length of the visited points (This basically contains all the indices in the visited vector, excluding the current vertex).
[in]	visited	This vector contains the indices of the vertices visited or checked (for book-keeping).
[in]	maxDepth	The maximum depth or maximum length of the rings.
[in]	depth	The current depth. When this function is called from primitive::removeNonSPrings, the depth is initialized as 0.

Returns

The Graph object for the current frame.

Definition at line 397 of file franzblau.cpp.

                                                     {
  int len_path = 0;   // Length of the path
  int nnumNeighbours; // Number of neighbours for a particular v
  int n;              // Index of the nearest neighbour of v
  // Start the search for the shortest path
  if (depth < maxDepth) {
    depth += 1; // One layer below
    (*visited).push_back(
        v); // Add the current vertex to the path (visited points)
    //
    if (v == goal) {
      len_path = (*path).size(); // Path of the length of visited points
      // If the current path is shorter OR this is the first path found
      if (depth < len_path || len_path == 0) {
        (*path) = (*visited);
        maxDepth = depth;
      } // Current path is the shortest
    }   // Goal reached
    // Recursive calls to function
    else {
      nnumNeighbours = fullGraph->pts[v].neighListIndex.size();
      // Search all the neighbours
      for (int j = 0; j < nnumNeighbours; j++) {
        n = fullGraph->pts[v].neighListIndex[j]; // Index of nearest neighbour
        // If n has not already been searched:
        if (fullGraph->pts[n].inGraph == true) {
          fullGraph->pts[n].inGraph = false; // Set to false
          primitive::shortestPath(fullGraph, n, goal, path, visited, maxDepth,
                                  depth);   // Recursive call
          fullGraph->pts[n].inGraph = true; // Put back in the graph
        } // If n is in the graph, call recursively
      }   // End of loop over all neighbours
    }     // Goal not reached
    //
    // Pop the vector
    (*visited).pop_back();
  } // for depth less than maxDepth
  return 0;
}

Variable Documentation

atomIndex

int primitive::Vertex::atomIndex

Definition at line 91 of file franzblau.hpp.

inGraph

bool primitive::Vertex::inGraph

Initial value:

=
      true

Contains the INDICES (not the atomIDs) of the neighbouring vertices

Definition at line 94 of file franzblau.hpp.

neighListIndex

std::vector<int> primitive::Vertex::neighListIndex

This is the index according to pointCloud.

Definition at line 92 of file franzblau.hpp.

pts

std::vector<Vertex> primitive::Graph::pts

Definition at line 109 of file franzblau.hpp.

rings

std::vector<std::vector<int> > primitive::Graph::rings

Collection of vertices. The index of each should be the same as that in pointCloud

Definition at line 112 of file franzblau.hpp.