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37 /* This file is completely threadsafe - keep it that way! */
43 #include "gromacs/legacyheaders/typedefs.h"
44 #include "gromacs/legacyheaders/network.h"
45 #include "gromacs/math/vec.h"
46 #include "gromacs/math/units.h"
47 #include "gromacs/legacyheaders/calcmu.h"
48 #include "gromacs/legacyheaders/gmx_omp_nthreads.h"
50 void calc_mu(int start, int homenr, rvec x[], real q[], real qB[],
55 double mu_x, mu_y, mu_z;
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++)
64 mu_x += q[i]*x[i][XX];
65 mu_y += q[i]*x[i][YY];
66 mu_z += q[i]*x[i][ZZ];
72 for (m = 0; (m < DIM); m++)
79 mu_x = mu_y = mu_z = 0.0;
80 #pragma omp parallel for reduction(+: mu_x, mu_y, mu_z) schedule(static) \
81 num_threads(gmx_omp_nthreads_get(emntDefault))
82 for (i = start; i < end; i++)
84 mu_x += qB[i]*x[i][XX];
85 mu_y += qB[i]*x[i][YY];
86 mu_z += qB[i]*x[i][ZZ];
88 mu_B[XX] = mu_x * ENM2DEBYE;
89 mu_B[YY] = mu_y * ENM2DEBYE;
90 mu_B[ZZ] = mu_z * ENM2DEBYE;
98 gmx_bool read_mu(FILE *fp, rvec mu, real *vol)
100 /* For backward compatibility */
103 if (fread(mmm, (size_t)(4*sizeof(real)), 1, fp) != 1)