src/mdlib/calcmu.c

   1 /*
   2  *
   3  *                This source code is part of
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   5  *                 G   R   O   M   A   C   S
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   7  *          GROningen MAchine for Chemical Simulations
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   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35 /* This file is completely threadsafe - keep it that way! */
  36 #ifdef HAVE_CONFIG_H
  37 #include <config.h>
  38 #endif
  39
  40 #include <stdio.h>
  41 #include <stdlib.h>
  42 #include "typedefs.h"
  43 #include "network.h"
  44 #include "vec.h"
  45 #include "gmx_fatal.h"
  46 #include "physics.h"
  47 #include "main.h"
  48 #include "calcmu.h"
  49 #include "gmx_omp_nthreads.h"
  50
  51 void calc_mu(int start,int homenr,rvec x[],real q[],real qB[],
  52              int nChargePerturbed,
  53              dvec mu,dvec mu_B)
  54 {
  55     int i,end,m;
  56     double mu_x, mu_y, mu_z;
  57
  58     end   = start + homenr;
  59
  60     mu_x = mu_y = mu_z = 0.0;
  61 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
  62                          num_threads(gmx_omp_nthreads_get(emntDefault))
  63     for(i=start; i<end; i++)
  64     {
  65         mu_x += q[i]*x[i][XX];
  66         mu_y += q[i]*x[i][YY];
  67         mu_z += q[i]*x[i][ZZ];
  68     }
  69     mu[XX] = mu_x;
  70     mu[YY] = mu_y;
  71     mu[ZZ] = mu_z;
  72
  73     for(m=0; (m<DIM); m++)
  74     {
  75         mu[m] *= ENM2DEBYE;
  76     }
  77
  78     if (nChargePerturbed)
  79     {
  80         mu_x = mu_y = mu_z = 0.0;
  81 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
  82                          num_threads(gmx_omp_nthreads_get(emntDefault))
  83         for(i=start; i<end; i++)
  84         {
  85              mu_x += qB[i]*x[i][XX];
  86              mu_y += qB[i]*x[i][YY];
  87              mu_z += qB[i]*x[i][ZZ];
  88         }
  89         mu_B[XX] = mu_x * ENM2DEBYE;
  90         mu_B[YY] = mu_y * ENM2DEBYE;
  91         mu_B[ZZ] = mu_z * ENM2DEBYE;
  92     }
  93     else
  94     {
  95         copy_dvec(mu,mu_B);
  96     }
  97 }
  98
  99 gmx_bool read_mu(FILE *fp,rvec mu,real *vol)
 100 {
 101     /* For backward compatibility */
 102     real mmm[4];
 103
 104     if (fread(mmm,(size_t)(4*sizeof(real)),1,fp) != 1)
 105     {
 106         return FALSE;
 107     }
 108
 109     copy_rvec(mmm,mu);
 110     *vol = mmm[3];
 111
 112     return TRUE;
 113 }
 114