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// $Id: DiscreteDistMat.cpp 1528 2010-09-26 17:04:37Z glandrum $
//
// Copyright (C) 2004-2006 Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
#include "DiscreteDistMat.h"
#include "DiscreteValueVect.h"
#include <iostream>
#include "DatastructsException.h"
namespace RDKit {
void _fillDistMat(unsigned int dmat[], unsigned int nBits) {
unsigned int i,j, a, b, ta, tb, dist;
int temp;
unsigned int mask = ((1<<nBits) -1);
for (i = 0; i < 256; ++i) {
for (j = 0; j < 256; ++j) {
dist = 0;
a = i;
b = j;
while (a || b) {
ta = a&mask;
tb = b&mask;
temp = ta-tb;
if (temp > 0) {
dist += temp;
} else {
dist -= temp;
}
a >>= nBits;
b >>= nBits;
}
dmat[i*256 + j] = dist;
}
}
}
DiscreteDistMat::DiscreteDistMat() {
// fill in the distance matrix table
// one bit per value table
_fillDistMat(d_oneBitTab, 1);
// two bits per value table
_fillDistMat(d_twoBitTab, 2);
// four bits per value table
_fillDistMat(d_fourBitTab, 4);
}
unsigned int DiscreteDistMat::getDist(unsigned char v1,
unsigned char v2,
DiscreteValueVect::DiscreteValueType type) {
unsigned int res=0;
int temp;
unsigned int id = static_cast<unsigned int>(v1)*256 + static_cast<unsigned int>(v2);
switch(type) {
case DiscreteValueVect::ONEBITVALUE :
res = d_oneBitTab[id];
break;
case DiscreteValueVect::TWOBITVALUE :
res = d_twoBitTab[id];
break;
case DiscreteValueVect::FOURBITVALUE :
res = d_fourBitTab[id];
break;
case DiscreteValueVect::EIGHTBITVALUE :
temp = static_cast<unsigned int>(v1) - static_cast<unsigned int>(v2);
if (temp < 0) {
res -= temp;
} else {
res += temp;
}
break;
default:
// ummm.. we shouldn't have come here
throw DatastructsException("We shouldn't be here");
}
return res;
}
static DiscreteDistMat discreteDMat;
DiscreteDistMat *getDiscreteDistMat() {
return &discreteDMat;
}
}
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