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41 #include "visibility.h"
49 real calc_similar_ind(gmx_bool bRho,int nind,atom_id *index,real mass[],
51 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
54 real rmsdev_ind(int nind,atom_id index[],real mass[],
56 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
59 real rmsdev(int natoms,real mass[],rvec x[],rvec xp[]);
60 /* Returns the RMS Deviation betweem x and xp over all atoms */
62 real rhodev_ind(int nind,atom_id index[],real mass[],rvec x[],rvec xp[]);
63 /* Returns size-independent Rho similarity parameter over all atoms in index
64 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
67 real rhodev(int natoms,real mass[],rvec x[],rvec xp[]);
68 /* Returns size-independent Rho similarity parameter over all atoms
69 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
73 void calc_fit_R(int ndim,int natoms,real *w_rls,rvec *xp,rvec *x,
75 /* Calculates the rotation matrix R for which
76 * sum_i w_rls_i (xp_i - R x_i).(xp_i - R x_i)
77 * is minimal. ndim=3 gives full fit, ndim=2 gives xy fit.
78 * This matrix is also used do_fit.
79 * x_rotated[i] = sum R[i][j]*x[j]
83 void do_fit_ndim(int ndim,int natoms,real *w_rls,rvec *xp,rvec *x);
84 /* Do a least squares fit of x to xp. Atoms which have zero mass
85 * (w_rls[i]) are not taken into account in fitting.
86 * This makes is possible to fit eg. on Calpha atoms and orient
87 * all atoms. The routine only fits the rotational part,
88 * therefore both xp and x should be centered round the origin.
92 void do_fit(int natoms,real *w_rls,rvec *xp,rvec *x);
93 /* Calls do_fit with ndim=3, thus fitting in 3D */
96 void reset_x_ndim(int ndim,int ncm,const atom_id *ind_cm,
97 int nreset,const atom_id *ind_reset,
98 rvec x[],const real mass[]);
99 /* Put the center of mass of atoms in the origin for dimensions 0 to ndim.
100 * The center of mass is computed from the index ind_cm.
101 * When ind_cm!=NULL the COM is determined using ind_cm.
102 * When ind_cm==NULL the COM is determined for atoms 0 to ncm.
103 * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
104 * When ind_reset==NULL the coordinates up to nreset are reset.
108 void reset_x(int ncm,const atom_id *ind_cm,
109 int nreset,const atom_id *ind_reset,
110 rvec x[],const real mass[]);
111 /* Calls reset_x with ndim=3, thus resetting all dimesions */
117 #endif /* _do_fit_h */