src/gromacs/mdlib/calcmu.cpp

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  37 /* This file is completely threadsafe - keep it that way! */
  38 #include "gmxpre.h"
  39
  40 #include "calcmu.h"
  41
  42 #include <stdio.h>
  43 #include <stdlib.h>
  44
  45 #include "gromacs/gmxlib/network.h"
  46 #include "gromacs/math/units.h"
  47 #include "gromacs/math/vec.h"
  48 #include "gromacs/mdlib/gmx_omp_nthreads.h"
  49
  50 void calc_mu(int start, int homenr, rvec x[], real q[], real qB[],
  51              int nChargePerturbed,
  52              dvec mu, dvec mu_B)
  53 {
  54     int    i, end, m;
  55     double mu_x, mu_y, mu_z;
  56
  57     end   = start + homenr;
  58
  59     mu_x = mu_y = mu_z = 0.0;
  60 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
  61     num_threads(gmx_omp_nthreads_get(emntDefault))
  62     for (i = start; i < end; i++)
  63     {
  64         // Trivial OpenMP region that cannot throw
  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             // Trivial OpenMP region that cannot throw
  86             mu_x += qB[i]*x[i][XX];
  87             mu_y += qB[i]*x[i][YY];
  88             mu_z += qB[i]*x[i][ZZ];
  89         }
  90         mu_B[XX] = mu_x * ENM2DEBYE;
  91         mu_B[YY] = mu_y * ENM2DEBYE;
  92         mu_B[ZZ] = mu_z * ENM2DEBYE;
  93     }
  94     else
  95     {
  96         copy_dvec(mu, mu_B);
  97     }
  98 }
  99
 100 gmx_bool read_mu(FILE *fp, rvec mu, real *vol)
 101 {
 102     /* For backward compatibility */
 103     real mmm[4];
 104
 105     if (fread(mmm, (size_t)(4*sizeof(real)), 1, fp) != 1)
 106     {
 107         return FALSE;
 108     }
 109
 110     copy_rvec(mmm, mu);
 111     *vol = mmm[3];
 112
 113     return TRUE;
 114 }