4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-1999
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
17 * GROMACS: A message-passing parallel molecular dynamics implementation
18 * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
19 * Comp. Phys. Comm. 91, 43-56 (1995)
21 * Also check out our WWW page:
22 * http://md.chem.rug.nl/~gmx
27 * Good ROcking Metal Altar for Chronical Sinners
33 static char *SRCID_do_fit_h = "$Id$";
40 #ident "@(#) do_fit.h 1.8 2/2/97"
41 #endif /* HAVE_IDENT */
42 extern real calc_similar_ind(bool bRho,int nind,atom_id *index,real mass[],
44 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
46 extern real rmsdev_ind(int nind,atom_id index[],real mass[],
48 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
50 extern real rmsdev(int natoms,real mass[],rvec x[],rvec xp[]);
51 /* Returns the RMS Deviation betweem x and xp over all atoms */
53 extern real rhodev_ind(int nind,atom_id index[],real mass[],rvec x[],rvec xp[]);
54 /* Returns size-independent Rho similarity parameter over all atoms in index
55 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
58 extern real rhodev(int natoms,real mass[],rvec x[],rvec xp[]);
59 /* Returns size-independent Rho similarity parameter over all atoms
60 * Maiorov & Crippen, PROTEINS 22, 273 (1995).
63 extern void do_fit(int natoms,real *w_rls,rvec *xp,rvec *x);
64 /* Do a least squares fit of x to xp. Atoms which have zero mass
65 * (w_rls[i]) are not take into account in fitting.
66 * This makes is possible to fit eg. on Calpha atoms and orient
67 * all atoms. The routine only fits the rotational part,
68 * therefore both xp and x should be centered round the origin.
71 extern void reset_x(int ncm,atom_id ind_cm[],
72 int nreset,atom_id *ind_reset,rvec x[],real mass[]);
73 /* Put the center of mass of atoms in the origin.
74 * The center of mass is computed from the index ind_cm.
75 * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
76 * When ind_reset==NULL the coordinates up to nreset are reset.
79 #endif /* _do_fit_h */