BALL

BALL (Biochemical Algorithms Library) is a C++ library containing common algorithms used in biochemistry and bioinformatics. The library also has Python bindings. Among the supported systems are Linux, Solaris, Microsoft Windows. The library can be used for command-line utilities, but it also supports display with Qt and OpenGL.

A structure viewer BALLView that allows viewing PDB, HIN and other formats.

BALL is available under LGPL and GPL licences.

It is developed and maintained by Hans-Peter Lenhof, Oliver Kohlbacher, Andreas Hildebrandt and Andreas Moll.

Example

This small program reads PDB file and outputs names and positions of all atoms in human-readable format.

#include

 using namespace std;
 using namespace BALL;

 int main() {
   // System is a basic data structure representing all molecules
   System sys;

   // Read a molecule from PDB file and add it to the system
   PDBFile pdb_file("input.pdb");

pdb_file >> sys;

   pdb_file.close();

   // Iterate over all atoms in the system
   AtomIterator ai;
   for(ai = sys.beginAtom(); !ai.isEnd(); ++ai) {
       // Get atom's position

Vector3 v = ai->getPosition();

       // Print atom's name and atom's position

cout << "Atom " << ai->getFullName() << " is located at position <" << v.x << ", " << v.y << ", " << v.z << ">" << endl;

   return 0;
 }