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37 /* This file is completely threadsafe - keep it that way! */
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"
50 void calc_mu(int start,
52 gmx::ArrayRef<gmx::RVec> x,
60 double mu_x, mu_y, mu_z;
64 mu_x = mu_y = mu_z = 0.0;
65 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
66 num_threads(gmx_omp_nthreads_get(emntDefault))
67 for (int i = start; i < end; i++)
69 // Trivial OpenMP region that cannot throw
70 mu_x += q[i] * x[i][XX];
71 mu_y += q[i] * x[i][YY];
72 mu_z += q[i] * x[i][ZZ];
78 for (m = 0; (m < DIM); m++)
85 mu_x = mu_y = mu_z = 0.0;
86 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
87 num_threads(gmx_omp_nthreads_get(emntDefault))
88 for (int i = start; i < end; i++)
90 // Trivial OpenMP region that cannot throw
91 mu_x += qB[i] * x[i][XX];
92 mu_y += qB[i] * x[i][YY];
93 mu_z += qB[i] * x[i][ZZ];
95 mu_B[XX] = mu_x * ENM2DEBYE;
96 mu_B[YY] = mu_y * ENM2DEBYE;
97 mu_B[ZZ] = mu_z * ENM2DEBYE;
105 gmx_bool read_mu(FILE* fp, rvec mu, real* vol)
107 /* For backward compatibility */
110 if (fread(mmm, static_cast<size_t>(4 * sizeof(real)), 1, fp) != 1)