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37 #ifndef GMX_MATH_DO_FIT_H
38 #define GMX_MATH_DO_FIT_H
40 #include "gromacs/math/vectypes.h"
41 #include "gromacs/utility/basedefinitions.h"
42 #include "gromacs/utility/real.h"
44 real calc_similar_ind(gmx_bool bRho, int nind, const int* index, const real mass[], rvec x[], rvec xp[]);
45 /* Returns RMSD or Rho (depending on bRho) over all atoms in index */
47 real rmsdev_ind(int nind, int index[], real mass[], rvec x[], rvec xp[]);
48 /* Returns the RMS Deviation betweem x and xp over all atoms in index */
50 real rmsdev(int natoms, real mass[], rvec x[], rvec xp[]);
51 /* Returns the RMS Deviation betweem x and xp over all atoms */
53 real rhodev_ind(int nind, int 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 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 void calc_fit_R(int ndim, int natoms, const real* w_rls, const rvec* xp, rvec* x, matrix R);
64 /* Calculates the rotation matrix R for which
65 * sum_i w_rls_i (xp_i - R x_i).(xp_i - R x_i)
66 * is minimal. ndim=3 gives full fit, ndim=2 gives xy fit.
67 * This matrix is also used do_fit.
68 * x_rotated[i] = sum R[i][j]*x[j]
71 void do_fit_ndim(int ndim, int natoms, real* w_rls, const rvec* xp, rvec* x);
72 /* Do a least squares fit of x to xp. Atoms which have zero mass
73 * (w_rls[i]) are not taken into account in fitting.
74 * This makes is possible to fit eg. on Calpha atoms and orient
75 * all atoms. The routine only fits the rotational part,
76 * therefore both xp and x should be centered round the origin.
79 void do_fit(int natoms, real* w_rls, const rvec* xp, rvec* x);
80 /* Calls do_fit with ndim=3, thus fitting in 3D */
82 void reset_x_ndim(int ndim, int ncm, const int* ind_cm, int nreset, const int* ind_reset, rvec x[], const real mass[]);
83 /* Put the center of mass of atoms in the origin for dimensions 0 to ndim.
84 * The center of mass is computed from the index ind_cm.
85 * When ind_cm!=NULL the COM is determined using ind_cm.
86 * When ind_cm==NULL the COM is determined for atoms 0 to ncm.
87 * When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
88 * When ind_reset==NULL the coordinates up to nreset are reset.
91 void reset_x(int ncm, const int* ind_cm, int nreset, const int* ind_reset, rvec x[], const real mass[]);
92 /* Calls reset_x with ndim=3, thus resetting all dimesions */