RDKit: DistPicker.h Source File

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DistPicker.h
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1//
2// Copyright (C) 2003-2006 Rational Discovery LLC
3//
4// @@ All Rights Reserved @@
5// This file is part of the RDKit.
6// The contents are covered by the terms of the BSD license
7// which is included in the file license.txt, found at the root
8// of the RDKit source tree.
9//
10#include <RDGeneral/export.h>
11#ifndef _RD_DISTPICKER_H
12#define _RD_DISTPICKER_H
13
14#include <RDGeneral/types.h>
15
16 namespace RDPickers {
17
18/*! \brief function to lookup distance from 1D lower triangular distance matrix
19 *
20 *
21 * \param distMat - a pointer to a 1D lower triangular distance matrix \n
22 * \param i - row index \n
23 * \param j - column index \n
24 *
25 * RETURNS:
26 *
27 * if (i == j) : 0.0
28 * if (i > j) : distMat[i*(i-1)/2 + j]
29 * if (j < i) : distMat[j*(j-1)/2 + i]
30 */
31 RDKIT_SIMDIVPICKERS_EXPORT double getDistFromLTM(const double *distMat,
32 unsigned int i,
33 unsigned int j);
34
35/*! \brief Abstract base class to do perform item picking (typically molecules)
36 *using a
37 * distance matrix
38 *
39 * This class should never be instantiated by itself. One of the child classes
40 *need to be
41 * used. The picking algorithm itself is missing here and only the child
42 *classes implement that
43 * This class contains a pointer to a distance matrix, but it is not
44 *responsible for cleaning it up
45 */
46 class RDKIT_SIMDIVPICKERS_EXPORT DistPicker {
47 public:
48 /*! \brief Default constructor
49 *
50 */
51 DistPicker() {}
52 virtual ~DistPicker() {}
53
54 /*! \brief this is a virtual function specific to the type of algorihtm used
55 *
56 * The child classes need to implement this function
57 *
58 * ARGUMENTS:
59 *
60 * \param distMat - distance matrix - a vector of double. It is assumed
61 *that only the
62 * lower triangle elements of the matrix are supplied in a 1D
63 *array
64 * \param poolSize - the size of the pool to pick the items from. It is
65 *assumed that the
66 * distance matrix above contains the right number of elements;
67 *i.e.
68 * poolSize*(poolSize-1)
69 * \param pickSize - the number items to pick from pool (<= poolSize)
70 *
71 * \return a vector with indices of the picked items.
72 */
73 virtual RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize,
74 unsigned int pickSize) const = 0;
75};
76
77namespace {
78class distmatFunctor {
79 public:
80 distmatFunctor(const double *distMat) : dp_distMat(distMat) {}
81 double operator()(unsigned int i, unsigned int j) {
82 return getDistFromLTM(this->dp_distMat, i, j);
83 }
84
85 private:
86 const double *dp_distMat;
87};
88} // namespace
89
90}; // namespace RDPickers
91
92#endif
RDPickers::DistPicker::DistPicker
DistPicker()
Default constructor.
Definition DistPicker.h:51
RDPickers::DistPicker::pick
virtual RDKit::INT_VECT pick(const double *distMat, unsigned int poolSize, unsigned int pickSize) const =0
this is a virtual function specific to the type of algorihtm used
RDPickers::DistPicker::~DistPicker
virtual ~DistPicker()
Definition DistPicker.h:52
export.h
RDKIT_SIMDIVPICKERS_EXPORT
#define RDKIT_SIMDIVPICKERS_EXPORT
Definition export.h:529
RDKit::INT_VECT
std::vector< int > INT_VECT
Definition types.h:303
RDPickers
Definition DistPicker.h:16
RDPickers::getDistFromLTM
RDKIT_SIMDIVPICKERS_EXPORT double getDistFromLTM(const double *distMat, unsigned int i, unsigned int j)
function to lookup distance from 1D lower triangular distance matrix
types.h