include/callf77.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 _callf77_h
  31 #define _callf77_h
  32
  33 static char *SRCID_callf77_h = "$Id$";
  34
  35 #include "typedefs.h"
  36
  37 /* Initiate invsqrt calculations in fortran */
  38 extern void fillbuf(void);
  39
  40 /* Fortran versions of shake and settle */
  41 extern void fsettle(int *nshake,int owptr[],
  42                     real b4[],real after[],
  43                     real *dOH,real *dHH,real *mO,real *mH,int *error);
  44
  45 extern void fshake(atom_id iatom[],int *ncon,int *nit,int *maxnit,
  46                    real dist2[],real xp[],real rij[],real m2[],
  47                    real invmass[],real tt[],real lambda[],int *error);
  48
  49 /* Fortran routines for LINCS algorithm */
  50 extern void flincs(real *x,real *xp,int *nc,
  51                    int *bla1,int *bla2,int *blnr,
  52                    int *blbnb,real *bllen,real *blc,real *blcc,real *blm,
  53                    int *nit,int *nrec,real *invmass,real *r,real *temp1,
  54                    real *temp2,real *temp3,real *wangle,int *warn,
  55                    real *lambda);
  56
  57 extern void fql77(int *n,real *x, real *d, real *e, int *nmax);
  58
  59 #endif