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38 /* This file is completely threadsafe - keep it that way! */
46 #include "gromacs/gmxlib/network.h"
47 #include "gromacs/math/units.h"
48 #include "gromacs/math/vec.h"
49 #include "gromacs/mdlib/gmx_omp_nthreads.h"
50 #include "gromacs/utility/arrayref.h"
52 void calc_mu(int start,
54 gmx::ArrayRef<const gmx::RVec> x,
62 double mu_x, mu_y, mu_z;
66 mu_x = mu_y = mu_z = 0.0;
67 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
68 num_threads(gmx_omp_nthreads_get(emntDefault))
69 for (int i = start; i < end; i++)
71 // Trivial OpenMP region that cannot throw
72 mu_x += q[i] * x[i][XX];
73 mu_y += q[i] * x[i][YY];
74 mu_z += q[i] * x[i][ZZ];
80 for (m = 0; (m < DIM); m++)
87 mu_x = mu_y = mu_z = 0.0;
88 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
89 num_threads(gmx_omp_nthreads_get(emntDefault))
90 for (int i = start; i < end; i++)
92 // Trivial OpenMP region that cannot throw
93 mu_x += qB[i] * x[i][XX];
94 mu_y += qB[i] * x[i][YY];
95 mu_z += qB[i] * x[i][ZZ];
97 mu_B[XX] = mu_x * ENM2DEBYE;
98 mu_B[YY] = mu_y * ENM2DEBYE;
99 mu_B[ZZ] = mu_z * ENM2DEBYE;
107 gmx_bool read_mu(FILE* fp, rvec mu, real* vol)
109 /* For backward compatibility */
112 if (fread(mmm, static_cast<size_t>(4 * sizeof(real)), 1, fp) != 1)