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;
}
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;
}
