C++ (Cpp) efp_move_pt Examples

Example #1

File: efp.c Project: SahanGH/psi4public

static void
update_fragment(struct frag *frag)
{
	/* update atoms */
	for (size_t i = 0; i < frag->n_atoms; i++)
		efp_move_pt(CVEC(frag->x), &frag->rotmat,
			CVEC(frag->lib->atoms[i].x), VEC(frag->atoms[i].x));

	efp_update_elec(frag);
	efp_update_pol(frag);
	efp_update_disp(frag);
	efp_update_xr(frag);
}

Example #2

File: pol.c Project: SahanGH/psi4public

void
efp_update_pol(struct frag *frag)
{
	for (size_t i = 0; i < frag->n_polarizable_pts; i++) {
		efp_move_pt(CVEC(frag->x), &frag->rotmat,
			CVEC(frag->lib->polarizable_pts[i].x),
			VEC(frag->polarizable_pts[i].x));

		const mat_t *in = &frag->lib->polarizable_pts[i].tensor;
		mat_t *out = &frag->polarizable_pts[i].tensor;

		efp_rotate_t2(&frag->rotmat, (const double *)in, (double *)out);
	}
}

Example #3

File: disp.c Project: psi4/libefp

void
efp_update_disp(struct frag *frag)
{
	for (size_t i = 0; i < frag->n_dynamic_polarizable_pts; i++) {
		const struct dynamic_polarizable_pt *pt_in =
					frag->lib->dynamic_polarizable_pts + i;
		struct dynamic_polarizable_pt *pt_out =
					frag->dynamic_polarizable_pts + i;

		efp_move_pt(CVEC(frag->x), &frag->rotmat, CVEC(pt_in->x), VEC(pt_out->x));

		for (size_t j = 0; j < 12; j++) {
			const mat_t *in = pt_in->tensor + j;
			mat_t *out = pt_out->tensor + j;

			efp_rotate_t2(&frag->rotmat, (const double *)in, (double *)out);
		}
	}
}