thrdbwfi.c

Go to the documentation of this file.

Go to the SVN repository for this file.

/* $Id: thrdbwfi.c 32839 2007-03-05 20:41:55Z kazimird $
*===========================================================================
*
*                            PUBLIC DOMAIN NOTICE
*               National Center for Biotechnology Information
*
*  This software/database is a "United States Government Work" under the
*  terms of the United States Copyright Act.  It was written as part of
*  the author's official duties as a United States Government employee and
*  thus cannot be copyrighted.  This software/database is freely available
*  to the public for use. The National Library of Medicine and the U.S.
*  Government have not placed any restriction on its use or reproduction.
*
*  Although all reasonable efforts have been taken to ensure the accuracy
*  and reliability of the software and data, the NLM and the U.S.
*  Government do not and cannot warrant the performance or results that
*  may be obtained by using this software or data. The NLM and the U.S.
*  Government disclaim all warranties, express or implied, including
*  warranties of performance, merchantability or fitness for any particular
*  purpose.
*
*  Please cite the author in any work or product based on this material.
*
* ===========================================================================
*
* File Name:  thrdbwfi.c
*
* Author:  Stephen Bryant
*
* Initial Version Creation Date: 08/16/2000
*
* $Revision: 32839 $
*
* File Description: threader
*/
 
 
 
#include <algo/structure/threader/thrdatd.h>
#include <algo/structure/threader/thrddecl.h>
#include <math.h>
 
/*float*/ void bwfi(Thd_Tbl* ttb, Gib_Scd* gsp, Thd_Tst* tts) {
/*---------------------------------------------------------*/
/* ttb:   Table holding results of Gibbs sampled threading */
/* gsp:   Various control parameters for Gibb's sampling   */
/* tts:   Pameters for local min and convergence tests     */
/*---------------------------------------------------------*/
 
int i;      /* Counter */
int ct;     /* Index of current thread in list traversal */
int nz=0;       /* Number of threads with non-zero Boltzmann weight */
int nt=0;       /* Number of threads within specified ensemble cutoff */
float   tm;     /* Temperature for calculation of Boltzmann weight */
float   gm;     /* Minimum energy value for scaling of exponents */
float   g;      /* Energy value */
float   b;      /* Boltzmann exponent exponents */
float   sb;     /* Sum of Boltzmann exponents */
float   cw;     /* Cumulative sum of Boltzmann factors */
 
 
/* Identify the top threads of the current ensemble */
 
/* Calculate and sum Boltzmann exponents*/
gm=ttb->tg[ttb->mx]; tm=(float)gsp->cet;
sb=0.; ct=ttb->mx; for(i=0; i<ttb->n; i++) {
    if(ttb->tf[ct]==0) {nz=i; break;}
    g=ttb->tg[ct]-gm;
    b=(float) exp(g/tm);
    tts->bw[ct]=b;
    sb+=b;
    /* printf("gm:%.2f sb:%.5f i:%d ct:%d g:%.2f b:%.5f\n",
        gm,sb,i,ct,ttb->tg[ct],b); */
    if(b<NERZRO) {nz=i; break;}
    ct=ttb->nx[ct];}
 
/* Cumulate Boltzmann weights to identify top threads */
cw=0.; ct=ttb->mx; for(i=0; i<=nz; i++) {
    b=tts->bw[ct]/sb;
    tts->bw[ct]=b;
    cw+=b;
    /* printf("gm:%.2f sb:%.5f i:%d ct:%d g:%.2f b:%.5f cw:%.5f\n",
        gm,sb,i,ct,ttb->tg[ct],b,cw); */
    if(cw>((float)gsp->cef)/100.) {nt=i; break;}
    ct=ttb->nx[ct];}
 
 
/* Find the highest random-start count and frequecy for any top thread */
 
tts->ts=-1; tts->tf=-1;
ct=ttb->mx; for(i=0; i<=nt; i++) {
    if(ttb->ts[ct]>tts->ts) {
        tts->ts=ttb->ts[ct];
        tts->tf=ttb->tf[ct]; }
    else if(ttb->ts[ct]==tts->ts && ttb->tf[ct]>tts->tf)
        tts->tf=ttb->tf[ct];
        /* printf("ensi:%d ct:%d dgi:%.1f bfi:%.4f tsi:%d ts:%d
            tfi: %d tf:%d\n",
            i,ct,ttb->tg[ct],tts->bw[ct],ttb->ts[ct],tts->ts,
            ttb->tf[ct],tts->tf); */
    ct=ttb->nx[ct];}
 
}