4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Good ROcking Metal Altar for Chronical Sinners
33 static char *SRCID_edsam_h = "$Id$";
39 extern void ed_open(int nfile,t_filenm fnm[],t_edsamyn *edyn);
40 extern void init_edsam(FILE *log,t_topology *top,
41 t_mdatoms *md,int start,int homenr,
43 t_edsamyn *edyn,t_edpar *edi);
44 extern void read_edi(t_edsamyn *edyn,t_edpar *edi,int nr_mdatoms);
45 extern int read_edint(FILE *file);
46 extern int read_edint2(FILE *file);
47 extern real read_edreal(FILE *file);
48 extern void read_edx(FILE *file,int number,int *anrs,rvec *x);
49 extern void read_edvecs(FILE *in,int nr,t_edvecs *vecs);
50 extern void read_edvec(FILE *in,int nr,t_eigvec *tvec);
51 extern void scan_edvec(FILE *in,int nr,rvec *vec);
52 extern real fitit(int nr, rvec *x,t_edpar *edi,rvec *transvec,
54 extern void do_edfit(int natoms,rvec *xp,rvec *x,matrix R);
55 extern void put_in_origin(int nr,rvec *x,int nmass,int *masnrs,
56 real *mass,real tmass);
57 extern void project(rvec *x,t_edpar *edi,char *mode);
58 extern void do_project(rvec *x, t_eigvec *vec, t_edpar *edi,char *mode);
59 extern void projectx(t_edpar *edi,rvec *x,t_eigvec *vec);
60 extern real do_projectx(t_edpar *edi,rvec *x,rvec *vec);
61 extern real calc_radius(t_eigvec *vec);
62 extern void do_edsam(FILE *log,t_topology *top,t_inputrec *ir,int step,
63 t_mdatoms *md,int start,int homenr,
64 rvec x[],rvec xold[],rvec x_unc[],rvec f[],matrix box,
65 t_edsamyn *edyn,t_edpar *edi,bool bHave_force);
66 extern void rmfit(int ned,rvec *x,rvec *transvec,matrix rotmat);
67 extern void rotate_vec(int nr,rvec *x,matrix rotmat);
68 extern void ed_cons(rvec *x,t_edpar *edi,int step);
69 extern void do_linfix(rvec *x,t_edpar *edi,int step);
70 extern void do_linacc(rvec *x,t_edpar *edi);
71 extern void do_radfix(rvec *x,t_edpar *edi,int step);
72 extern void do_radacc(rvec *x,t_edpar *edi);
73 extern void do_radcon(rvec *x,t_edpar *edi);
74 extern void write_edo(t_edpar *edi,int step,real rmsd);
75 extern void write_proj(FILE *out,t_edpar *edi,char *mode);
76 extern void do_write_proj(FILE *out,t_eigvec *vec,char *mode);
77 extern void write_edidx(FILE *out,t_edpar *edi);