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/*
Theseus - maximum likelihood superpositioning of macromolecular structures
Copyright (C) 2004-2014 Douglas L. Theobald
This program 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 2 of the License, or
(at your option) any later version.
This program 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 this program; if not, write to the:
Free Software Foundation, Inc.,
59 Temple Place, Suite 330,
Boston, MA 02111-1307 USA
-/_|:|_|_\-
*/
#include <stdlib.h>
#include <string.h>
#include <stdio.h>
#include <ctype.h>
#include <math.h>
#include <float.h>
#include "DLTmath.h"
#include "FragCds.h"
FragCds
*FragCdsAlloc(int fraglen)
{
int i;
FragCds *frag = NULL;
frag = (FragCds *) malloc(sizeof(FragCds));
frag->fraglen = fraglen;
frag->x = (double *) calloc((size_t) fraglen, sizeof(double));
frag->y = (double *) calloc((size_t) fraglen, sizeof(double));
frag->z = (double *) calloc((size_t) fraglen, sizeof(double));
frag->w = (double *) calloc((size_t) fraglen, sizeof(double));
frag->var = (double *) calloc((size_t) fraglen, sizeof(double));
if (frag->x == NULL ||
frag->y == NULL ||
frag->z == NULL ||
frag->var == NULL ||
frag->w == NULL)
{
perror("\n\n ERROR");
fprintf(stderr, "\n ERROR51: could not allocate memory in function FragCdsAlloc(). \n\n");
exit(EXIT_FAILURE);
}
for(i = 0; i < fraglen; ++i)
frag->var[i] = frag->w[i] = 1.0;
return(frag);
}
void
FragCdsFree(FragCds **frag_ptr)
{
FragCds *frag = *frag_ptr;
free(frag->x);
free(frag->y);
free(frag->z);
free(frag->var);
free(frag->w);
free(frag);
*frag_ptr = NULL;
}
void
CenterFrag(FragCds *frag)
{
int i;
double x, y, z, len;
len = (double) frag->fraglen;
x = y = z = 0.0;
for (i = 0; i < frag->fraglen; ++i)
{
x += frag->x[i];
y += frag->y[i];
z += frag->z[i];
}
frag->center[0] = x / len;
frag->center[1] = y / len;
frag->center[2] = z / len;
for (i = 0; i < frag->fraglen; ++i)
{
frag->x[i] -= frag->center[0];
frag->y[i] -= frag->center[1];
frag->z[i] -= frag->center[2];
}
}
void
CenterFragCA(FragCds *frag)
{
int i, center;
center = (frag->fraglen - 1) / 2;
frag->center[0] = frag->x[center];
frag->center[1] = frag->y[center];
frag->center[2] = frag->z[center];
for (i = 0; i < frag->fraglen; ++i)
{
frag->x[i] -= frag->center[0];
frag->y[i] -= frag->center[1];
frag->z[i] -= frag->center[2];
}
}
double
DiffDist(FragCds *frag1, FragCds *frag2, double **distmat1, double **distmat2)
{
int i, j;
int len;
double sum;
len = frag1->fraglen;
for (i = 0; i < len; ++i)
for (j = 0; j < len; ++j)
distmat1[i][j] = sqrt(SqrFragCdsDist(frag1, i, frag1, j));
for (i = 0; i < len; ++i)
for (j = 0; j < len; ++j)
distmat2[i][j] = sqrt(SqrFragCdsDist(frag2, i, frag2, j));
sum = 0.0;
for (i = 0; i < len; ++i)
for (j = 0; j < len; ++j)
sum += mysquare(distmat2[i][j] - distmat1[i][j]);
/* sum = sqrt(sum);*/
/* sum /= (double) len * len; */
return(sum);
}
double
SqrFragCdsDist(FragCds *cds1, int atom1, FragCds *cds2, int atom2)
{
double sqrdist;
double xdist, ydist, zdist;
double xx, yy, zz;
xdist = cds2->x[atom2] - cds1->x[atom1];
ydist = cds2->y[atom2] - cds1->y[atom1];
zdist = cds2->z[atom2] - cds1->z[atom1];
xx = mysquare(xdist);
yy = mysquare(ydist);
zz = mysquare(zdist);
sqrdist = xx + yy + zz;
return(sqrdist);
}
double
RadGyrSqrFrag(const FragCds *frag)
{
int i;
double sum, tmpx, tmpy, tmpz;
const double *x = frag->x, *y = frag->y, *z = frag->z;
sum = 0.0;
for (i = 0; i < frag->fraglen; ++i)
{
tmpx = x[i];
tmpy = y[i];
tmpz = z[i];
sum += (tmpx * tmpx + tmpy * tmpy + tmpz * tmpz);
}
return(sum);
}
void
PrintFragCds(FragCds *cds)
{
int i;
fprintf(stderr, "\n fraglen = %d \n", cds->fraglen);
for (i = 0; i < cds->fraglen; ++i)
{
fprintf(stderr,
" %4d %8.3f %8.3f %8.3f\n",
i+1,
cds->x[i],
cds->y[i],
cds->z[i]);
}
fprintf(stderr, " END \n\n");
}
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