Looking for a program_II

[FyD <fyd-: at :-u-picardie.fr>]

Dear Edward Berry, Dear All,
 > How do you want to specify the 'modification of orientation'
 > in a non-graphical program? If you can specify a rotation
 > matrix or rotation angle about an axis defined
 > by direction cosines, or a series of rotations about
 > principal axes, then this is a very simple program.
 > pdbset  (CCP4) or moleman (USF) do this and much more,
 > and are free to academic users. Otherwise they meet
 > your criteria.
 I get a lot of answers with graphical rotation controls using the mouse: I
 think I have to explain how I "would like/need" to control the
 orientation of
 my structure: I am NOT interested in controlling the orientation of my
 structures using the mouse, i.e. I am NOT interested in a graphical control but
 I would like to control the orientation using for instance atom names (in a
 script):
 - I would like first to put the center of mass at 0, 0, 0
 - Then, select 2 atom names "A", "B" to define the O -> x
 axis and a third
 one, "C" to define the plane o, x, y. Then, apply the rotation as
 previously
 defined and save the structure to 'a' format.
 - I would also be interested in any other non-graphical reorientation
 procedure. The idea is simply to have 'a' control of the structure orientation.
 I also forgot to tell you that I need to load an input structure at a format
 allowing at least 4 digits after the decimal points and obviously to save the
 ouput reoriented structure with these same 4 digits. It means PDB format can be
 used but the saved structure must be writen with these 4 digits. Another
 solution are the sybyl or xyz formats.
 Thanks, regards, Francois