Detailed Program Flow

Implementation in C++

The code is written in C++ for speed. We attempt to use an somewhat object-based approach, but a good many of the member variables are declared as static global to allow their access across threads.

Here is a breakdown of the main classes and functions in the program. There are numerous other functions but this is the core of the program:

• Main()
  • Spawns threads: collisiondetectionthread , linkforcesthread and applyforcesthread depending on the USETHREAD_COLLISION , USETHREAD_LINKFORCES and USETHREAD_APPLYFORCES parameters.
  • Parses the comet_params.ini file to read parameters. All of the parameters are implemented as globals (should fix at some point)
  • Creates the main theactin and nuc_object objects.
  • Runs through the main iteration loop, calling theactin.iterate() and saving snapshots every so often.
• Actin class
  • There is only one actin object, theactin , which constitutes the network, i.e.~contains the nodes and the functions that deal with them.
  • The iterate() function does one iteration pass, calling:
    • nucleator_node_interactions() displaces any nodes out of the nucleator object along a normal to the nucleator surface
    • nucleate() adds new harbinger nodes to the surface of the nucleator
    • crosslinknewnodes() crosslinks harbingers once they are ready
    • sortnodesbygridpoint() orders nodes by gridpoint. The {\it only} reason for this is for the division of labor when using threads: We do repulsion by gridpoint to save re-calculating nearby nodes if there are multiple nodes on one gridpoint, and we do not want to divide nodes on one gridpoint across multiple threads.
    • collisiondetection() detects whether nodes are within NODE_REPULSIVE_RANGE of one another and adds the repulsive force to rep_force_vec[] .
    • linkforces() Calculates the forces between nodes due to links and puts into link_force_vec[] . If a link goes above a certain threshold force, marks it as broken and removes next time (again to prevent thread problems---since a link is removed both ways and we can't guarantee that both nodes are being processed by same thread)
    • applyforces() updates the positions of all the nodes. Sums over the threads for rep_force_vec[] , link_force_vec[] and repulsion_displacement_vec[] .
    • Numerous other functions for things like saving bmps, vrml etc.
  • Nucleator class
    • There is only one nucleator object at the moment, nuc_object , which is closely linked to the actin object
    • The nucleator is either a sphere, a capsule (i.e.~a sphere with a cylindrical segment stuck in the middle) or ellipsoid
    • addnodes() adds harbingers to the surface of the nucleator. The probablility of addition of nodes is normalized by surface area and is symmetric if ASYMMETRIC_NUCLEATION is zero, or asymmetric if 1 or 2 (stepped or linear bias)
    • definenucleatorgrid() sets a list of gridpoints to check in case of nodes entering the nucleator. Called once at the beginning.
    • iswithinnucleator() returns true if the node is within the nucleator
    • collision() moves a node out of the nucleator along a normal vector
  • Nodes class
    • Nodes exist only as members of the actin object
    • nodegrid is a 3 dimensional C++ vector of node pointers. Each nodegrid entry starts a circularly linked list of nodes representing the nodes within that gridpoint voxel.
    • The actin class contains a vector of nodes. Each node has an associated nodenum , x y and z position, nextnode and prevnode node pointers for the nodegrid linked list, rep_force_vec[] , link_force_vec[] and repulsion_displacement_vec[] as described above, the grid position of the node, harbinger and polymer flags and a listoflinks i.e. a vector of link object which attach this node to other nodes.
    • polymerize() Creates a node as a harbinger. Adds its pointer to the gridpoint linked list.
    • depolymerize() Removes a node, deletes all links and removes from grid.
    • setgridcoords() Calculates new grid co-ordinates based on x,y,z position
    • addtogrid() adds the node to the current gridpoint
    • removefromgrid() removes node from the grid
    • updategrid() checks to see if node has moved gridpoints, and updates grid is needs to
    • removelink() removes the specified node from the list of links
  • Links class
    • Links exist only as members of the node objects
    • Each link has an associated linkednodeptr which points to the target node that the link is to and a broken flag which is read by actin::linkforces() and tells it to delete the link if it broke.
    • orig_dist and orig_distsqr store the original distance of the link
    • breakcount stores the number of consecutive iterations the link force has been above LINK_BREAKAGE_FORCE and is used to increase the probability of breakage
    • getlinkforces() returns the force acting on the link. Also sets the broken flag and increments breakcount if appropriate

Figure 2: Comet program flow (detailed)