C++ (Cpp) efp_points_to_matrixの例

コード例 #1

ファイル: efp.c プロジェクト: SahanGH/psi4public

static enum efp_result
set_coord_points(struct frag *frag, const double *coord)
{
	if (frag->n_atoms < 3) {
		efp_log("fragment must contain at least three atoms");
		return EFP_RESULT_FATAL;
	}

	double ref[9] = {
		frag->lib->atoms[0].x, frag->lib->atoms[0].y, frag->lib->atoms[0].z,
		frag->lib->atoms[1].x, frag->lib->atoms[1].y, frag->lib->atoms[1].z,
		frag->lib->atoms[2].x, frag->lib->atoms[2].y, frag->lib->atoms[2].z
	};

	vec_t p1;
	mat_t rot1, rot2;

	efp_points_to_matrix(coord, &rot1);
	efp_points_to_matrix(ref, &rot2);
	rot2 = mat_transpose(&rot2);
	frag->rotmat = mat_mat(&rot1, &rot2);
	p1 = mat_vec(&frag->rotmat, VEC(frag->lib->atoms[0].x));

	/* center of mass */
	frag->x = coord[0] - p1.x;
	frag->y = coord[1] - p1.y;
	frag->z = coord[2] - p1.z;

	update_fragment(frag);
	return EFP_RESULT_SUCCESS;
}

コード例 #2

ファイル: efp.c プロジェクト: psi4/libefp

static enum efp_result
set_coord_points(struct frag *frag, const double *coord)
{
	/* allow fragments with less than 3 atoms by using multipole points of
	 * ghost atoms; multipole points have the same coordinates as atoms */
	if (frag->n_multipole_pts < 3) {
		efp_log("fragment must contain at least three atoms");
		return EFP_RESULT_FATAL;
	}

	double ref[9] = {
		frag->lib->multipole_pts[0].x,
		frag->lib->multipole_pts[0].y,
		frag->lib->multipole_pts[0].z,
		frag->lib->multipole_pts[1].x,
		frag->lib->multipole_pts[1].y,
		frag->lib->multipole_pts[1].z,
		frag->lib->multipole_pts[2].x,
		frag->lib->multipole_pts[2].y,
		frag->lib->multipole_pts[2].z
	};

	vec_t p1;
	mat_t rot1, rot2;

	efp_points_to_matrix(coord, &rot1);
	efp_points_to_matrix(ref, &rot2);
	rot2 = mat_transpose(&rot2);
	frag->rotmat = mat_mat(&rot1, &rot2);
	p1 = mat_vec(&frag->rotmat, VEC(frag->lib->multipole_pts[0].x));

	/* center of mass */
	frag->x = coord[0] - p1.x;
	frag->y = coord[1] - p1.y;
	frag->z = coord[2] - p1.z;

	update_fragment(frag);
	return EFP_RESULT_SUCCESS;
}