src/mdlib/callf77.c

   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 3.2.0
  11  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  12  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  13  * Copyright (c) 2001-2004, The GROMACS development team,
  14  * check out http://www.gromacs.org for more information.
  15
  16  * This program is free software; you can redistribute it and/or
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  36 /* This file is completely threadsafe - keep it that way! */
  37 #ifdef HAVE_CONFIG_H
  38 #include <config.h>
  39 #endif
  40
  41 #include "callf77.h"
  42 #include "fatal.h"
  43
  44 /* This file provides the interface to fortran routines in a machine
  45  * independent way.
  46  */
  47
  48 /* Fortran versions of shake and settle */
  49
  50 #ifdef USE_FORTRAN
  51 extern void F77_FUNC(forsettle,FORSETTLE)(int *nshake,int owptr[],real
  52                                           b4[],real after[],real
  53                                           *dOH,real *dHH,real *mO,real
  54                                           *mH,int *error);
  55 extern void F77_FUNC(forshake,FORSHAKE)(atom_id iatom[],int *ncon,
  56                                         int *nit, int *maxnit,
  57                                         real dist2[],real xp[],
  58                                         real rij[],real m2[],
  59                                         real *omega,
  60                                         real invmass[],real tt[],
  61                                         real lambda[],int *error);
  62 extern void F77_FUNC(forlincs,FORLINCS)(real *x,real *xp,int *nc,
  63                                         int *bla1,int *bla2,int *blnr,
  64                                         int *blbnb,real *bllen,
  65                                         real *blc,real *blcc,real *blm,
  66                                         int *nit,int *nrec,real *invmass,
  67                                         real *r,real *temp1,real *temp2,
  68                                         real *temp3,real *wangle,
  69                                         int *warn,real *lambda);
  70 #endif
  71
  72 void fsettle(int *nshake,int owptr[],real b4[],real after[],real *dOH,real *dHH,real *mO,real *mH,int *error)
  73 {
  74 #ifdef USE_FORTRAN
  75   F77_FUNC(forsettle,FORSETTLE) (nshake,owptr,b4,after,dOH,dHH,mO,mH,error);
  76 #else
  77   fatal_error(0,"fsettle called (Fortran routine from %s %d)",__FILE__,__LINE__);
  78 #endif
  79 }
  80
  81 void fshake(atom_id iatom[],int *ncon,int *nit,int *maxnit,real dist2[],real xp[],real rij[],real m2[],real *omega,real invmass[],real tt[],real lambda[],int *error)
  82 {
  83 #ifdef USE_FORTRAN
  84   F77_FUNC(forshake,FORSHAKE)(iatom,ncon,nit,maxnit,dist2,xp,rij,m2,omega,
  85                               invmass,tt,lambda,error);
  86 #else
  87   fatal_error(0,"fshake called (Fortran routine from %s %d)",__FILE__,__LINE__);
  88 #endif
  89 }
  90
  91 /* LINCS */
  92
  93 void flincs(real *x,real *xp,int *nc,int *bla1,int *bla2,int *blnr,int *blbnb,real *bllen,real *blc,real *blcc,real *blm,int *nit,int *nrec,real *invmass,real *r,real *temp1,real *temp2,real *temp3,real *wangle,int *warn,real *lambda)
  94 {
  95 #ifdef USE_FORTRAN
  96   F77_FUNC(forlincs,FORLINCS)(x,xp,nc,bla1,bla2,blnr,blbnb,bllen,blc,blcc,
  97         blm,nit,nrec,invmass,r,temp1,temp2,temp3,wangle,warn,lambda);
  98 #else
  99   fatal_error(0,"flincs called (Fortran routine from %s %d)",__FILE__,__LINE__);
 100 #endif
 101 }