initial import

Code/SimDivPickers/DistPicker.h

@@ -0,0 +1,61 @@
+//
+//  Copyright (C) 2003-2006 Rational Discovery LLC
+//
+//   @@ All Rights Reserved  @@
+//
+#ifndef _RD_DISTPICKER_H
+#define _RD_DISTPICKER_H
+
+#include <RDGeneral/types.h>
+
+namespace RDPickers {
+
+  /*! \brief function to lookup distance from 1D lower traingle distance matrix
+   *
+   *
+   *    \param distMat - a pointer to a 1D lower traingle distance matrix \n
+   *    \param i - row index \n
+   *    \param j - column index \n
+   *
+   *  RETURNS:
+   *
+   *    if (i == j) : 0.0
+   *    if (i > j) : distMat[i*(i-1)/2 + j]
+   *    if (j < i) : distMat[j*(j-1)/2 + i]
+   */
+  double getDistFromLTM(const double *distMat, unsigned int i, unsigned int j);
+      
+  /*! \brief Abstract base class to do perform item picking (typically molecules) using a 
+   *         distance matrix
+   *
+   *  This class should never be instantiated by itself. One of the child classes need to be
+   *  used. The picking algorithm itself is missing here and only the child calsses implement that
+   *  This class contains a pointer to a distance matrix, but it is not responsible for cleaning it up
+   */
+  class DistPicker {
+    
+  public:
+    /*! \brief Default constructor
+     *
+     */
+    DistPicker(){};
+    
+    /*! \brief this is a virtual function specific to the type of algorihtm used
+     *
+     *  The child classes need to implement this function
+     *
+     *  ARGUMENTS:
+     *
+     *    \param distMat - distance matrix - a vector of double. It is assumed that only the 
+     *              lower triangle elements of the matrix are supplied in a 1D array
+     *    \param poolSize - the size of teh pool to pick the items from. It is assumed that the
+     *              distance matrix above contains the right number of elements; i.e.
+     *              poolSize*(poolSize-1)
+     *    \param pickSize - the number items to pick from pool (<= poolSize)
+     */
+    virtual RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize,
+				 unsigned int pickSize) = 0;
+  };
+};
+
+#endif