include/edsam.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  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)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Good ROcking Metal Altar for Chronical Sinners
  28  */
  29
  30 #ifndef _edsam_h
  31 #define _edsam_h
  32
  33 static char *SRCID_edsam_h = "$Id$";
  34
  35 extern void ed_open(int nfile,t_filenm fnm[],t_edsamyn *edyn);
  36 extern void init_edsam(FILE *log,t_topology *top,
  37            t_mdatoms *md,int start,int homenr,
  38            rvec x[],matrix box,
  39            t_edsamyn *edyn,t_edpar *edi);
  40 extern void read_edi(t_edsamyn *edyn,t_edpar *edi,int nr_mdatoms);
  41 extern int  read_edint(FILE *file);
  42 extern int  read_edint2(FILE *file);
  43 extern real read_edreal(FILE *file);
  44 extern void read_edx(FILE *file,int number,int *anrs,rvec *x);
  45 extern void read_edvecs(FILE *in,int nr,t_edvecs *vecs);
  46 extern void read_edvec(FILE *in,int nr,t_eigvec *tvec);
  47 extern void scan_edvec(FILE *in,int nr,rvec *vec);
  48 extern real fitit(int nr, rvec *x,t_edpar *edi,rvec *transvec,
  49                        matrix rmat);
  50 extern void do_edfit(int natoms,rvec *xp,rvec *x,matrix R);
  51 extern void put_in_origin(int nr,rvec *x,int nmass,int *masnrs,
  52                                real *mass,real tmass);
  53 extern void project(rvec *x,t_edpar *edi,char *mode);
  54 extern void do_project(rvec *x, t_eigvec *vec, t_edpar *edi,char *mode);
  55 extern void projectx(t_edpar *edi,rvec *x,t_eigvec *vec);
  56 extern real do_projectx(t_edpar *edi,rvec *x,rvec *vec);
  57 extern real calc_radius(t_eigvec *vec);
  58 extern void do_edsam(FILE *log,t_topology *top,t_inputrec *ir,int step,
  59                      t_mdatoms *md,int start,int homenr,
  60                      rvec x[],rvec xold[],rvec x_unc[],rvec f[],matrix box,
  61                      t_edsamyn *edyn,t_edpar *edi,bool bHave_force);
  62 extern void rmfit(int ned,rvec *x,rvec *transvec,matrix rotmat);
  63 extern void rotate_vec(int nr,rvec *x,matrix rotmat);
  64 extern void ed_cons(rvec *x,t_edpar *edi,int step);
  65 extern void do_linfix(rvec *x,t_edpar *edi,int step);
  66 extern void do_linacc(rvec *x,t_edpar *edi);
  67 extern void do_radfix(rvec *x,t_edpar *edi,int step);
  68 extern void do_radacc(rvec *x,t_edpar *edi);
  69 extern void do_radcon(rvec *x,t_edpar *edi);
  70 extern void write_edo(t_edpar *edi,int step,real rmsd);
  71 extern void write_proj(FILE *out,t_edpar *edi,char *mode);
  72 extern void do_write_proj(FILE *out,t_eigvec *vec,char *mode);
  73 extern void write_edidx(FILE *out,t_edpar *edi);
  74 #endif  /* _edsam_h */
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