const t_mdatoms gmx_unused *md, t_fcdata gmx_unused *fcd,
int gmx_unused *global_atom_index)
{
- int i, d, ai, aj, ak, type, m;
- int t1, t2;
- real v, vtot;
- ivec jt, dt_ij, dt_kj;
- rvec f_i, f_j, f_k;
- real prefactor, ratio_ante, ratio_post;
- rvec delta_ante, delta_post, vec_temp;
+ int i, d, ai, aj, ak, type, m;
+ int t1, t2;
+ real v, vtot;
+ ivec jt, dt_ij, dt_kj;
+ rvec f_i, f_j, f_k;
+ double prefactor, ratio_ante, ratio_post;
+ rvec delta_ante, delta_post, vec_temp;
vtot = 0.0;
for (i = 0; (i < nbonds); )
void compute_factors_restangles(int type, const t_iparams forceparams[],
rvec delta_ante, rvec delta_post,
- real *prefactor, real *ratio_ante, real *ratio_post, real *v)
+ double *prefactor, double *ratio_ante, double *ratio_post, real *v)
{
- real theta_equil, k_bending;
- real cosine_theta_equil;
- real c_ante, c_cros, c_post;
- real norm;
- real delta_cosine, cosine_theta;
- real sine_theta_sq;
- real term_theta_theta_equil;
+ // These variables are double to make the code
+ // reproducible.
+ double theta_equil, k_bending;
+ double cosine_theta_equil;
+ double c_ante, c_cros, c_post;
+ double norm;
+ double delta_cosine, cosine_theta;
+ double sine_theta_sq;
+ double term_theta_theta_equil;
k_bending = forceparams[type].harmonic.krA;
theta_equil = forceparams[type].harmonic.rA*DEG2RAD;
void compute_factors_restangles(int type, const t_iparams forceparams[],
rvec delta_ante, rvec delta_post,
- real *prefactor, real *ratio_ante, real *ratio_post, real *v);
+ double *prefactor, double *ratio_ante, double *ratio_post, real *v);
/*! \brief Compute factors for restricted dihedral potentials.
{ iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRES, -105.0, 15.0, 2) },
{ iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -100.0, 10.0, 2, -80.0, 20.0) },
{ iListInput(1e-4, 1e-8).setPDihedrals(F_ANGRESZ, -105.0, 15.0, 2) },
- //{ iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0) },
- //{ iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0, 110.0, 45.0) }
+ { iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0) },
+ { iListInput(2e-3, 1e-8).setHarmonic(F_RESTRANGLES, 100.0, 50.0, 110.0, 45.0) }
};
//! Coordinates for testing
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