include/do_fit.h

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  36
  37 #ifndef _do_fit_h
  38 #define _do_fit_h
  39
  40 #ifdef HAVE_CONFIG_H
  41 #include <config.h>
  42 #endif
  43
  44
  45 extern real calc_similar_ind(bool bRho,int nind,atom_id *index,real mass[],
  46                              rvec x[],rvec xp[]);
  47 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
  48
  49 extern real rmsdev_ind(int nind,atom_id index[],real mass[],
  50                        rvec x[],rvec xp[]);
  51 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
  52
  53 extern real rmsdev(int natoms,real mass[],rvec x[],rvec xp[]);
  54 /* Returns the RMS Deviation betweem x and xp over all atoms */
  55
  56 extern real rhodev_ind(int nind,atom_id index[],real mass[],rvec x[],rvec xp[]);
  57 /* Returns size-independent Rho similarity parameter over all atoms in index
  58  * Maiorov & Crippen, PROTEINS 22, 273 (1995).
  59  */
  60
  61 extern real rhodev(int natoms,real mass[],rvec x[],rvec xp[]);
  62 /* Returns size-independent Rho similarity parameter over all atoms
  63  * Maiorov & Crippen, PROTEINS 22, 273 (1995).
  64  */
  65
  66 extern void calc_fit_R(int natoms,real *w_rls,rvec *xp,rvec *x,matrix R);
  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. This matrix is also used do_fit.
  70  * x_rotated[i] = sum R[i][j]*x[j]
  71  */
  72
  73 extern void do_fit(int natoms,real *w_rls,rvec *xp,rvec *x);
  74 /* Do a least squares fit of x to xp. Atoms which have zero mass
  75  * (w_rls[i]) are not taken into account in fitting.
  76  * This makes is possible to fit eg. on Calpha atoms and orient
  77  * all atoms. The routine only fits the rotational part,
  78  * therefore both xp and x should be centered round the origin.
  79  */
  80
  81 extern void reset_x(int ncm,atom_id ind_cm[],
  82                     int nreset,atom_id *ind_reset,rvec x[],real mass[]);
  83 /* Put the center of mass of atoms in the origin.
  84  * The center of mass is computed from the index ind_cm.
  85  * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
  86  * When ind_reset==NULL the coordinates up to nreset are reset.
  87  */
  88
  89 #endif  /* _do_fit_h */