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https://github.com/rdkit/rdkit.git
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6cfc8f36a7
* initial commit of Roger's contrib * add the new file to the headers list * clang-format * stub of the python wrapper * code added for testing * code added for testing * add LeaderPicker.seq.h * default pickSize value * first crude python wrapper * Add C++ tests for the LeaderPicker combine the thread and non-thread versions * that was not really a test * support providing a functor from Python * no longer need the .seq header * temporarily disable the threaded version to allow CI runs to pass * some refactoring and cleanup
93 lines
2.7 KiB
C++
93 lines
2.7 KiB
C++
//
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// Copyright (C) 2003-2006 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDGeneral/export.h>
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#ifndef _RD_DISTPICKER_H
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#define _RD_DISTPICKER_H
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#include <RDGeneral/types.h>
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namespace RDPickers {
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/*! \brief function to lookup distance from 1D lower triangular distance matrix
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*
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*
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* \param distMat - a pointer to a 1D lower triangular distance matrix \n
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* \param i - row index \n
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* \param j - column index \n
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*
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* RETURNS:
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*
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* if (i == j) : 0.0
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* if (i > j) : distMat[i*(i-1)/2 + j]
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* if (j < i) : distMat[j*(j-1)/2 + i]
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*/
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RDKIT_SIMDIVPICKERS_EXPORT double getDistFromLTM(const double *distMat,
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unsigned int i,
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unsigned int j);
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/*! \brief Abstract base class to do perform item picking (typically molecules)
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*using a
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* distance matrix
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*
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* This class should never be instantiated by itself. One of the child classes
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*need to be
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* used. The picking algorithm itself is missing here and only the child
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*calsses implement that
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* This class contains a pointer to a distance matrix, but it is not
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*responsible for cleaning it up
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*/
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class RDKIT_SIMDIVPICKERS_EXPORT DistPicker {
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public:
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/*! \brief Default constructor
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*
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*/
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DistPicker(){};
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virtual ~DistPicker(){};
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/*! \brief this is a virtual function specific to the type of algorihtm used
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*
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* The child classes need to implement this function
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*
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* ARGUMENTS:
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*
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* \param distMat - distance matrix - a vector of double. It is assumed
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*that only the
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* lower triangle elements of the matrix are supplied in a 1D
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*array
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* \param poolSize - the size of teh pool to pick the items from. It is
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*assumed that the
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* distance matrix above contains the right number of elements;
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*i.e.
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* poolSize*(poolSize-1)
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* \param pickSize - the number items to pick from pool (<= poolSize)
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*
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* \return a vector with indices of the picked items.
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*/
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virtual RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize,
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unsigned int pickSize) const = 0;
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};
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namespace {
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class RDKIT_SIMDIVPICKERS_EXPORT distmatFunctor {
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public:
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distmatFunctor(const double *distMat) : dp_distMat(distMat){};
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double operator()(unsigned int i, unsigned int j) {
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return getDistFromLTM(this->dp_distMat, i, j);
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}
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private:
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const double *dp_distMat;
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};
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} // namespace
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}; // namespace RDPickers
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#endif
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