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/*
Theseus - maximum likelihood superpositioning of macromolecular structures
Copyright (C) 2004-2015 Douglas L. Theobald
This file is part of THESEUS.
THESEUS 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.
THESEUS 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 THESEUS in the file 'COPYING'. If not, see
<http://www.gnu.org/licenses/>.
-/_|:|_|_\-
*/
#include <stdlib.h>
#include <string.h>
#include <stdio.h>
#include <math.h>
#include <float.h>
#include <time.h>
#include "DLTutils.h"
#include "FragCds.h"
#include "QuarticHornFrag.h"
#include "FragDist.h"
void
FragDist(CdsArray *cdsA, int fraglen, int center_ca)
{
int coord1, coord2;
int i, k, offset, tmp, num, count;
FragCds *frag1 = NULL, *frag2 = NULL;
double *coeff = NULL;
double var;
FILE *distfile = NULL, *distfile2 = NULL;
double biggest;
double *array = NULL;
distfile = fopen("frags_dist.txt", "w");
distfile2 = fopen("frags_dist2.txt", "w");
coeff = (double *) calloc(5, sizeof(double));
frag1 = FragCdsAlloc(fraglen);
frag2 = FragCdsAlloc(fraglen);
offset = (fraglen - 1) / 2;
num = cdsA->vlen * cdsA->cnum * (cdsA->cnum - 1) / 2;
array = (double *) calloc(num, sizeof(double));
biggest = 0.0;
count = 0;
for (coord1 = 0; coord1 < cdsA->cnum; ++coord1)
{
for (coord2 = coord1 + 1; coord2 < cdsA->cnum; ++coord2)
{
for (i = offset; i < cdsA->vlen - offset; ++i)
{
for (k = 0; k < fraglen; ++k)
{
tmp = i + k - offset;
frag1->x[k] = cdsA->cds[coord1]->x[tmp];
frag1->y[k] = cdsA->cds[coord1]->y[tmp];
frag1->z[k] = cdsA->cds[coord1]->z[tmp];
frag2->x[k] = cdsA->cds[coord2]->x[tmp];
frag2->y[k] = cdsA->cds[coord2]->y[tmp];
frag2->z[k] = cdsA->cds[coord2]->z[tmp];
}
if (center_ca == 1)
{
CenterFragCA(frag1);
CenterFragCA(frag2);
}
else if (center_ca == 2)
{
CenterFrag(frag1);
CenterFrag(frag2);
}
var = QuarticHornFrag((const FragCds *) frag1, (const FragCds *) frag2, coeff);
fprintf(distfile, "%-16.8e \n", var);
fprintf(distfile2, "%-16.8e \n", sqrt(var));
if (var > biggest)
biggest = var;
array[count] = sqrt(var);
++count;
}
}
}
FragCdsFree(&frag1);
FragCdsFree(&frag2);
free(coeff);
fclose(distfile);
fclose(distfile2);
free(array);
exit(EXIT_SUCCESS);
}
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