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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/>.
-/_|:|_|_\-
*/
#ifndef FRAGCOORDS_SEEN
#define FRAGCOORDS_SEEN
typedef struct FragCds_
{
int fraglen; /* number of coordinates */
double *x, *y, *z; /* x,y,z atomic coordinates */
double *w; /* weight = o/b */
double *var;
double center[3]; /* centroid of coordinates */
} FragCds;
FragCds
*FragCdsAlloc(int fraglen);
void
FragCdsFree(FragCds **frag_ptr);
void
CenterFrag(FragCds *frag);
void
CenterFragCA(FragCds *frag);
double
DiffDist(FragCds *frag1, FragCds *frag2, double **distmat1, double **distmat2);
double
SqrFragCdsDist(FragCds *cds1, int atom1, FragCds *cds2, int atom2);
double
RadGyrSqrFrag(const FragCds *frag);
void
PrintFragCds(FragCds *cds);
#endif
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