C++ (Cpp) euler_to_matrix Examples

Example #1

File: hess.c Project: psi4/libefp

static void get_weight_factor(struct efp *efp, double *mass_fact, mat_t *inertia_fact)
{
	size_t n_frags;
	check_fail(efp_get_frag_count(efp, &n_frags));

	double xyzabc[6 * n_frags];
	check_fail(efp_get_coordinates(efp, xyzabc));

	for (size_t i = 0; i < n_frags; i++) {
		double mass;
		check_fail(efp_get_frag_mass(efp, i, &mass));

		double inertia[3];
		check_fail(efp_get_frag_inertia(efp, i, inertia));

		double a = xyzabc[6 * i + 3];
		double b = xyzabc[6 * i + 4];
		double c = xyzabc[6 * i + 5];

		mat_t rotmat;
		euler_to_matrix(a, b, c, &rotmat);

		mass_fact[i] = 1.0 / sqrt(mass);
		get_inertia_factor(inertia, &rotmat, inertia_fact + i);
	}
}

Example #2

File: efp.c Project: SahanGH/psi4public

static enum efp_result
set_coord_xyzabc(struct frag *frag, const double *coord)
{
	frag->x = coord[0];
	frag->y = coord[1];
	frag->z = coord[2];

	euler_to_matrix(coord[3], coord[4], coord[5], &frag->rotmat);

	update_fragment(frag);
	return EFP_RESULT_SUCCESS;
}

Example #3

File: md.c Project: SahanGH/psi4public

static struct md *md_create(struct state *state)
{
	struct md *md = xcalloc(1, sizeof(struct md));

	md->state = state;
	md->box = box_from_str(cfg_get_string(state->cfg, "periodic_box"));

	switch (cfg_get_enum(state->cfg, "ensemble")) {
		case ENSEMBLE_TYPE_NVE:
			md->get_invariant = get_invariant_nve;
			md->update_step = update_step_nve;
			break;
		case ENSEMBLE_TYPE_NVT:
			md->get_invariant = get_invariant_nvt;
			md->update_step = update_step_nvt;
			md->data = xcalloc(1, sizeof(struct nvt_data));
			break;
		case ENSEMBLE_TYPE_NPT:
			md->get_invariant = get_invariant_npt;
			md->update_step = update_step_npt;
			md->data = xcalloc(1, sizeof(struct npt_data));
			break;
		default:
			assert(0);
	}

	md->n_bodies = state->sys->n_frags;
	md->bodies = xcalloc(md->n_bodies, sizeof(struct body));

	double coord[6 * md->n_bodies];
	check_fail(efp_get_coordinates(state->efp, coord));

	for (size_t i = 0; i < md->n_bodies; i++) {
		struct body *body = md->bodies + i;

		body->pos.x = coord[6 * i + 0];
		body->pos.y = coord[6 * i + 1];
		body->pos.z = coord[6 * i + 2];

		double a = coord[6 * i + 3];
		double b = coord[6 * i + 4];
		double c = coord[6 * i + 5];

		euler_to_matrix(a, b, c, &body->rotmat);

		body->vel.x = md->state->sys->frags[i].vel[0];
		body->vel.y = md->state->sys->frags[i].vel[1];
		body->vel.z = md->state->sys->frags[i].vel[2];

		set_body_mass_and_inertia(state->efp, i, body);

		body->angmom.x = md->state->sys->frags[i].vel[3] * body->inertia.x;
		body->angmom.y = md->state->sys->frags[i].vel[4] * body->inertia.y;
		body->angmom.z = md->state->sys->frags[i].vel[5] * body->inertia.z;

		md->n_freedom += 3;

		if (body->inertia.x > EPSILON)
			md->n_freedom++;
		if (body->inertia.y > EPSILON)
			md->n_freedom++;
		if (body->inertia.z > EPSILON)
			md->n_freedom++;
	}

	return (md);
}