https://github.com/michal-brylinski/efindsite
Revision 72f012435573ecfab2dc5c5478bf16ec459f5937 authored by Michal Brylinski on 25 October 2018, 17:56:05 UTC, committed by GitHub on 25 October 2018, 17:56:05 UTC
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Tip revision: 72f012435573ecfab2dc5c5478bf16ec459f5937 authored by Michal Brylinski on 25 October 2018, 17:56:05 UTC
Update 13gsA.profile
Update 13gsA.profile
Tip revision: 72f0124
tanimoto.C
/*
===============================================================================
___________.__ .____________.__ __
____\_ _____/|__| ____ __| _/ _____/|__|/ |_ ____
_/ __ \| __) | |/ \ / __ |\_____ \ | \ __\/ __ \
\ ___/| \ | | | \/ /_/ |/ \| || | \ ___/
\___ >___ / |__|___| /\____ /_______ /|__||__| \___ >
\/ \/ \/ \/ \/ \/
eFindSite - ligand-binding site prediction from meta-threading
Computational Systems Biology Group
Department of Biological Sciences
Center for Computation & Technology
Louisiana State University
407 Choppin Hall, Baton Rouge, LA 70803, USA
http://www.brylinski.org
Report bugs to michal@brylinski.org
Copyright 2013 Michal Brylinski
This file is part of eFindSite.
eFindSite is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
eFindSite is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with eFindSite. If not, see <http://www.gnu.org/licenses/>.
===============================================================================
*/
#include "tanimoto.h"
using namespace std;
double getTanimoto1024( bitset<MAXSMI> &tc_fpt1, bitset<MAXSMI> &tc_fpt2 )
{
bitset<MAXSMI> xftp1 = tc_fpt1;
bitset<MAXSMI> xftp2 = tc_fpt2;
int v1 = (xftp1^=xftp2).count();
int v2 = (xftp1&=xftp2).count();
int v3 = (xftp1|=xftp2).count();
double tc1 = 0.0;
if ( ( v1 - v2 + v3 ) > 0 )
tc1 = ( ( (double) ( v3 - v2 ) ) / ( (double) ( v1 - v2 + v3 ) ) );
return tc1;
}
double getTanimotoAve1024( bitset<MAXSMI> &tc_fpt1, bitset<MAXSMI> &tc_fpt2 )
{
bitset<MAXSMI> xftp1 = tc_fpt1;
bitset<MAXSMI> xftp2 = tc_fpt2;
bitset<MAXSMI> xftp3 = tc_fpt1; xftp3 = xftp3.flip();
bitset<MAXSMI> xftp4 = tc_fpt2; xftp4 = xftp4.flip();
int v1r = (xftp1^=xftp2).count();
int v2r = (xftp1&=xftp2).count();
int v3r = (xftp1|=xftp2).count();
int v1f = (xftp3^=xftp4).count();
int v2f = (xftp3&=xftp4).count();
int v3f = (xftp3|=xftp4).count();
double tc1 = 0.0;
if ( ( v1r - v2r + v3r ) > 0 )
tc1 = ( 0.5 * ( ( ( (double) ( v3r - v2r ) ) / ( (double) ( v1r - v2r + v3r ) ) ) + ( ( (double) ( v3f - v2f ) ) / ( (double) ( v1f - v2f + v3f ) ) ) ) );
return tc1;
}
double getTanimotoCnt1024( bitset<MAXSMI> &tc_fpt1, double tc_fpt2[] )
{
std::string xftp2 = tc_fpt1.to_string<char,char_traits<char>,allocator<char> >();
string::iterator xftp3;
int xftp4;
double v1 = 0;
double v2 = 0;
double v3 = 0;
for ( xftp3 = xftp2.begin(), xftp4 = 0; xftp3 < xftp2.end(); xftp3++, xftp4++ )
{
if ( (*xftp3) == '1' )
{
v3 += tc_fpt2[xftp4];
v2++;
}
v1 += ( tc_fpt2[xftp4] * tc_fpt2[xftp4] );
}
double tc1 = 0.0;
if ( ( v1 + v2 - v3 ) > 0 )
tc1 = ( v3 / ( v1 + v2 - v3 ) );
return tc1;
}
double getTanimoto166( bitset<MAXMAC> &tc_fpt1, bitset<MAXMAC> &tc_fpt2 )
{
bitset<MAXMAC> xftp1 = tc_fpt1;
bitset<MAXMAC> xftp2 = tc_fpt2;
int v1 = (xftp1^=xftp2).count();
int v2 = (xftp1&=xftp2).count();
int v3 = (xftp1|=xftp2).count();
double tc1 = 0.0;
if ( ( v1 - v2 + v3 ) > 0 )
tc1 = ( ( (double) ( v3 - v2 ) ) / ( (double) ( v1 - v2 + v3 ) ) );
return tc1;
}
double getTanimotoAve166( bitset<MAXMAC> &tc_fpt1, bitset<MAXMAC> &tc_fpt2 )
{
bitset<MAXMAC> xftp1 = tc_fpt1;
bitset<MAXMAC> xftp2 = tc_fpt2;
bitset<MAXMAC> xftp3 = tc_fpt1; xftp3 = xftp3.flip();
bitset<MAXMAC> xftp4 = tc_fpt2; xftp4 = xftp4.flip();
int v1r = (xftp1^=xftp2).count();
int v2r = (xftp1&=xftp2).count();
int v3r = (xftp1|=xftp2).count();
int v1f = (xftp3^=xftp4).count();
int v2f = (xftp3&=xftp4).count();
int v3f = (xftp3|=xftp4).count();
double tc1 = 0.0;
if ( ( v1r - v2r + v3r ) > 0 )
tc1 = ( 0.5 * ( ( ( (double) ( v3r - v2r ) ) / ( (double) ( v1r - v2r + v3r ) ) ) + ( ( (double) ( v3f - v2f ) ) / ( (double) ( v1f - v2f + v3f ) ) ) ) );
return tc1;
}
double getTanimotoCnt166( bitset<MAXMAC> &tc_fpt1, double tc_fpt2[] )
{
std::string xftp2 = tc_fpt1.to_string<char,char_traits<char>,allocator<char> >();
string::iterator xftp3;
int xftp4;
double v1 = 0;
double v2 = 0;
double v3 = 0;
for ( xftp3 = xftp2.begin(), xftp4 = 0; xftp3 < xftp2.end(); xftp3++, xftp4++ )
{
if ( (*xftp3) == '1' )
{
v3 += tc_fpt2[xftp4];
v2++;
}
v1 += ( tc_fpt2[xftp4] * tc_fpt2[xftp4] );
}
double tc1 = 0.0;
if ( ( v1 + v2 - v3 ) > 0 )
tc1 = ( v3 / ( v1 + v2 - v3 ) );
return tc1;
}
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