A ``Direct" Rotation Function

The success of the $PC$-refinement procedure suggests that it might be a good idea to try a ``direct" rotation search in difficult cases, i.e., to rotate the molecule explicitly and compute the $PC$ target at each sampled orientation. The following input file illustrates how to accomplish this. Note that this direct search strategy is quite CPU time-consuming but is feasible on modern workstations or supercomputers.

search.inp

The list of rotation function values in the file ``search.dat" needs to be sorted by value. This can be accomplished by the following FORTRAN program and the UNIX ``sort" facility:

search.f