4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
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34 * Good ROcking Metal Altar for Chronical Sinners
40 static char *SRCID_edsam_h = "$Id$";
45 extern void ed_open(int nfile,t_filenm fnm[],t_edsamyn *edyn);
46 extern void init_edsam(FILE *log,t_topology *top,
47 t_mdatoms *md,int start,int homenr,
49 t_edsamyn *edyn,t_edpar *edi);
50 extern void read_edi(t_edsamyn *edyn,t_edpar *edi,int nr_mdatoms);
51 extern int read_edint(FILE *file);
52 extern int read_edint2(FILE *file);
53 extern real read_edreal(FILE *file);
54 extern void read_edx(FILE *file,int number,int *anrs,rvec *x);
55 extern void read_edvecs(FILE *in,int nr,t_edvecs *vecs);
56 extern void read_edvec(FILE *in,int nr,t_eigvec *tvec);
57 extern void scan_edvec(FILE *in,int nr,rvec *vec);
58 extern real fitit(int nr, rvec *x,t_edpar *edi,rvec *transvec,
60 extern void do_edfit(int natoms,rvec *xp,rvec *x,matrix R);
61 extern void put_in_origin(int nr,rvec *x,int nmass,int *masnrs,
62 real *mass,real tmass);
63 extern void project(rvec *x,t_edpar *edi,char *mode);
64 extern void do_project(rvec *x, t_eigvec *vec, t_edpar *edi,char *mode);
65 extern void projectx(t_edpar *edi,rvec *x,t_eigvec *vec);
66 extern real do_projectx(t_edpar *edi,rvec *x,rvec *vec);
67 extern real calc_radius(t_eigvec *vec);
68 extern void do_edsam(FILE *log,t_topology *top,t_inputrec *ir,int step,
69 t_mdatoms *md,int start,int homenr,
70 rvec x[],rvec xold[],rvec x_unc[],rvec f[],matrix box,
71 t_edsamyn *edyn,t_edpar *edi,bool bHave_force);
72 extern void rmfit(int ned,rvec *x,rvec *transvec,matrix rotmat);
73 extern void rotate_vec(int nr,rvec *x,matrix rotmat);
74 extern void ed_cons(rvec *x,t_edpar *edi,int step);
75 extern void do_linfix(rvec *x,t_edpar *edi,int step);
76 extern void do_linacc(rvec *x,t_edpar *edi);
77 extern void do_radfix(rvec *x,t_edpar *edi,int step);
78 extern void do_radacc(rvec *x,t_edpar *edi);
79 extern void do_radcon(rvec *x,t_edpar *edi);
80 extern void write_edo(t_edpar *edi,int step,real rmsd);
81 extern void write_proj(FILE *out,t_edpar *edi,char *mode);
82 extern void do_write_proj(FILE *out,t_eigvec *vec,char *mode);
83 extern void write_edidx(FILE *out,t_edpar *edi);