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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 DSSPLITE_SEEN
#define DSSPLITE_SEEN
typedef double Vector[3];
typedef struct DSSP_
{
/* PDB file vectors */
double *x, *y, *z;
char **resName, **name;
int *resSeq;
/* DSSP vectors */
int len;
double **C, **O, **N, **H, **CA;
char **residue; /* name of residue */
int *Hbond;
int **bondatm;
int **bridgeP, **bridgeA;
int *bridgePn, *bridgeAn;
int *bend;
int *turn5, *turn4, *turn3;
int *cys, *disulph;
char *summary;
} DSSP;
char
*dssplite(double *x, double *y, double *z,
char **resName, int *resSeq, char **name,
int len);
char
*dssplite_interleave(double *coords,
char **resName, int *resSeq, char **name,
int len);
char
*dssplite_mat(double **coords,
char **resName, int *resSeq, char **name,
int len);
int
TestHBond(DSSP *dssp, int hb1, int hb2);
void
FlagBends(DSSP *dssp);
void
FlagTurns(DSSP *dssp);
void
Find5Helices(DSSP *dssp);
void
Find3Helices(DSSP *dssp);
void
FlagBridges(DSSP *dssp);
void
FindStrands(DSSP *dssp);
int
isbridgeP(DSSP *dssp, int atom);
int
isbridgeA(DSSP *dssp, int atom);
int
eqbridgeP(DSSP *dssp, int atom1, int atom2);
int
eqbridgeA(DSSP *dssp, int atom1, int atom2);
void
Find4Helices(DSSP *dssp);
int
FlagHBonds(DSSP *dssp);
void
GetCONHCA(DSSP *dssp);
double
Distance(double **atom1, int atmid1, double **atom2, int atmid2);
double
DistanceSqr(double **atom1, int atmid1, double **atom2, int atmid2);
double
Dihedralangle(double **Ad, int An,
double **Bd, int Bn,
double **Cd, int Cn,
double **Dd, int Dn);
int
HbondEnergy(DSSP *dssp, int co, int nh);
DSSP
*DSSPinit(void);
void
DSSPalloc(DSSP *dssp, int len);
void
DSSPfree(DSSP **dssp);
void
PrintCONHCA(DSSP *dssp);
void
PrintSummary(DSSP *dssp);
#endif
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