[gmx-developers] again: correct usage of do_fit

Martin Höfling martin.hoefling at gmx.de
Mon Mar 5 13:32:21 CET 2007

still puzzeling around with these two guys:

void reset_x(int ncm,atom_id ind_cm[],
	     int nreset,atom_id *ind_reset,rvec x[],real mass[])

If i understood this right, this will set the COM the provided group (via ncm 
and cm[]) to zero (in case of ind_reset==NULL).

void do_fit(int natoms,real *w_rls,rvec *xp,rvec *x)

this will rotate the whole x on xp right? If i need to rotate only one group, 
i can either provide the correct pointers in case it is contigous, if not i 
need to copy it to a new array. Or did i understood sth. wrong? I am 
interested in rotating single groups to find out their orientation changes.


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