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40 static char *SRCID_do_fit_h = "$Id$";
46 #ident "@(#) do_fit.h 1.8 2/2/97"
47 #endif /* HAVE_IDENT */
48 extern real calc_similar_ind(bool bRho,int nind,atom_id *index,real mass[],
50 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
52 extern real rmsdev_ind(int nind,atom_id index[],real mass[],
54 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
56 extern real rmsdev(int natoms,real mass[],rvec x[],rvec xp[]);
57 /* Returns the RMS Deviation betweem x and xp over all atoms */
59 extern real rhodev_ind(int nind,atom_id index[],real mass[],rvec x[],rvec xp[]);
60 /* Returns size-independent Rho similarity parameter over all atoms in index
61 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
64 extern real rhodev(int natoms,real mass[],rvec x[],rvec xp[]);
65 /* Returns size-independent Rho similarity parameter over all atoms
66 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
69 extern void do_fit(int natoms,real *w_rls,rvec *xp,rvec *x);
70 /* Do a least squares fit of x to xp. Atoms which have zero mass
71 * (w_rls[i]) are not take into account in fitting.
72 * This makes is possible to fit eg. on Calpha atoms and orient
73 * all atoms. The routine only fits the rotational part,
74 * therefore both xp and x should be centered round the origin.
77 extern void reset_x(int ncm,atom_id ind_cm[],
78 int nreset,atom_id *ind_reset,rvec x[],real mass[]);
79 /* Put the center of mass of atoms in the origin.
80 * The center of mass is computed from the index ind_cm.
81 * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
82 * When ind_reset==NULL the coordinates up to nreset are reset.
85 #endif /* _do_fit_h */