src/mdlib/calcmu.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 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  * GRowing Old MAkes el Chrono Sweat
  28  */
  29 static char *SRCID_calcmu_c = "$Id$";
  30
  31 #include <stdio.h>
  32 #include <stdlib.h>
  33 #include "typedefs.h"
  34 #include "network.h"
  35 #include "vec.h"
  36 #include "fatal.h"
  37 #include "physics.h"
  38 #include "nsb.h"
  39 #include "main.h"
  40
  41 void calc_mu(t_nsborder *nsb,rvec x[],real q[],rvec mu)
  42 {
  43   int i,start,end,m;
  44
  45   start = START(nsb);
  46   end   = start + HOMENR(nsb);
  47
  48   clear_rvec(mu);
  49   for(i=start; (i<end); i++) {
  50     for(m=0; (m<DIM); m++) {
  51       mu[m] += q[i]*x[i][m];
  52     }
  53   }
  54   for(m=0; (m<DIM); m++)
  55     mu[m] *= ENM2DEBYE;
  56 }
  57
  58 bool read_mu(FILE *fp,rvec mu,real *vol)
  59 {
  60   /* For backward compatibility */
  61   real mmm[4];
  62
  63   if (fread(mmm,(size_t)(4*sizeof(mmm)),1,fp) != 1)
  64     return FALSE;
  65
  66   copy_rvec(mmm,mu);
  67   *vol = mmm[3];
  68
  69   return TRUE;
  70 }
  71