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44 extern real
calc_similar_ind(bool bRho
,int nind
,atom_id
*index
,real mass
[],
46 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
48 extern real
rmsdev_ind(int nind
,atom_id index
[],real mass
[],
50 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
52 extern real
rmsdev(int natoms
,real mass
[],rvec x
[],rvec xp
[]);
53 /* Returns the RMS Deviation betweem x and xp over all atoms */
55 extern real
rhodev_ind(int nind
,atom_id index
[],real mass
[],rvec x
[],rvec xp
[]);
56 /* Returns size-independent Rho similarity parameter over all atoms in index
57 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
60 extern real
rhodev(int natoms
,real mass
[],rvec x
[],rvec xp
[]);
61 /* Returns size-independent Rho similarity parameter over all atoms
62 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
65 extern void calc_fit_R(int ndim
,int natoms
,real
*w_rls
,rvec
*xp
,rvec
*x
,
67 /* Calculates the rotation matrix R for which
68 * sum_i w_rls_i (xp_i - R x_i).(xp_i - R x_i)
69 * is minimal. ndim=3 gives full fit, ndim=2 gives xy fit.
70 * This matrix is also used do_fit.
71 * x_rotated[i] = sum R[i][j]*x[j]
74 extern void do_fit_ndim(int ndim
,int natoms
,real
*w_rls
,rvec
*xp
,rvec
*x
);
75 /* Do a least squares fit of x to xp. Atoms which have zero mass
76 * (w_rls[i]) are not taken into account in fitting.
77 * This makes is possible to fit eg. on Calpha atoms and orient
78 * all atoms. The routine only fits the rotational part,
79 * therefore both xp and x should be centered round the origin.
82 extern void do_fit(int natoms
,real
*w_rls
,rvec
*xp
,rvec
*x
);
83 /* Calls do_fit with ndim=3, thus fitting in 3D */
85 extern void reset_x_ndim(int ndim
,int ncm
,atom_id ind_cm
[],
86 int nreset
,atom_id
*ind_reset
,rvec x
[],real mass
[]);
87 /* Put the center of mass of atoms in the origin for dimensions 0 to ndim.
88 * The center of mass is computed from the index ind_cm.
89 * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
90 * When ind_reset==NULL the coordinates up to nreset are reset.
93 extern void reset_x(int ncm
,atom_id ind_cm
[],
94 int nreset
,atom_id
*ind_reset
,rvec x
[],real mass
[]);
95 /* Calls reset_x with ndim=3, thus resetting all dimesions */
97 #endif /* _do_fit_h */