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65 lines
1.9 KiB
C++
Executable File
65 lines
1.9 KiB
C++
Executable File
// $Id$
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//
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// Copyright (C) 2003-2007 Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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//
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#include "MaxMinPicker.h"
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#include <RDGeneral/Invariant.h>
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#include <RDGeneral/types.h>
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#include <RDBoost/Exceptions.h>
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#include <cstdlib>
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namespace RDPickers {
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RDKit::INT_VECT MaxMinPicker::pick(const double *distMat,
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unsigned int poolSize, unsigned int pickSize) const {
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CHECK_INVARIANT(distMat, "Invalid Distance Matrix");
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if(poolSize<pickSize)
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throw ValueErrorException("pickSize cannot be larger than the poolSize");
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RDKit::INT_VECT picks;
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picks.reserve(pickSize);
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// enter the pool into a list so that we can pick out of it easily
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RDKit::INT_LIST pool;
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for (unsigned int i = 0; i < poolSize; i++) {
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pool.push_back(i);
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}
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// pick a random entry
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unsigned int pick = rand()%poolSize;
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// add the pick to the picks
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picks.push_back(pick);
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// and remove it from the pool
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pool.remove(pick);
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// now pick 1 compound at a time
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while (picks.size() < pickSize) {
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RDKit::INT_LIST_I plri;
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double maxOFmin = 0.0;
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for (RDKit::INT_LIST_I pli = pool.begin(); pli != pool.end(); ++pli) {
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unsigned int i = (*pli);
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double minTOi = RDKit::MAX_DOUBLE;
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for (RDKit::INT_VECT_CI pi = picks.begin(); pi != picks.end(); ++pi) {
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unsigned int j = (*pi);
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CHECK_INVARIANT(i!=j,"");
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double dist = getDistFromLTM(distMat, i, j);
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if (dist < minTOi) {
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minTOi = dist;
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}
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}
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if (minTOi > maxOFmin) {
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maxOFmin = minTOi;
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pick = i;
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plri = pli;
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}
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}
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// add the new pick to picks and remove it from the pool
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picks.push_back(pick);
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pool.erase(plri);
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}
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return picks;
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}
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}
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