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32 static char *SRCID_gbutil_h
= "$Id$";
37 extern void rotate_conf(int natom
,rvec
*x
,rvec
*v
,real alfa
, real beta
,real gamma
);
38 /*rotate() rotates a configuration alfa degrees around the x_axis and beta degrees around the y_axis, *v can be NULL */
40 extern void orient(int natom
,rvec
*x
,rvec
*v
, rvec angle
,matrix box
);
41 /*orient() rotates a configuration until the largest atom-atom distance is
42 *placed along the z-axis and the second largest distance is placed along
43 *the y-axis. Finally the third longest distance is placed along the x-axis
46 extern void genconf(t_atoms
*atoms
,rvec
*x
,rvec
*v
,real
*r
,matrix box
,ivec n_box
);
47 /*genconf() generates a new configuration by adding boxes*/
48 extern void gen_box(int NTB
,int natoms
,rvec
*x
, matrix box
,rvec box_space
,
50 /* gen_box() generates a box around a configuration, box_space is optional
51 * extra space around it. If NTB = 1 then a truncated octahedon will be
52 * generated (don't!) if bCenter then coordinates will be centered in the