/usr/include/gromacs/math/do_fit.h is in libgromacs-dev 2016.1-2.
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#ifndef GMX_MATH_DO_FIT_H
#define GMX_MATH_DO_FIT_H
#include "gromacs/math/vectypes.h"
#include "gromacs/utility/basedefinitions.h"
#include "gromacs/utility/real.h"
#ifdef __cplusplus
extern "C" {
#endif
real calc_similar_ind(gmx_bool bRho, int nind, int *index, real mass[],
rvec x[], rvec xp[]);
/* Returns RMSD or Rho (depending on bRho) over all atoms in index */
real rmsdev_ind(int nind, int index[], real mass[],
rvec x[], rvec xp[]);
/* Returns the RMS Deviation betweem x and xp over all atoms in index */
real rmsdev(int natoms, real mass[], rvec x[], rvec xp[]);
/* Returns the RMS Deviation betweem x and xp over all atoms */
real rhodev_ind(int nind, int index[], real mass[], rvec x[], rvec xp[]);
/* Returns size-independent Rho similarity parameter over all atoms in index
* Maiorov & Crippen, PROTEINS 22, 273 (1995).
*/
real rhodev(int natoms, real mass[], rvec x[], rvec xp[]);
/* Returns size-independent Rho similarity parameter over all atoms
* Maiorov & Crippen, PROTEINS 22, 273 (1995).
*/
void calc_fit_R(int ndim, int natoms, real *w_rls, const rvec *xp, rvec *x,
matrix R);
/* Calculates the rotation matrix R for which
* sum_i w_rls_i (xp_i - R x_i).(xp_i - R x_i)
* is minimal. ndim=3 gives full fit, ndim=2 gives xy fit.
* This matrix is also used do_fit.
* x_rotated[i] = sum R[i][j]*x[j]
*/
void do_fit_ndim(int ndim, int natoms, real *w_rls, const rvec *xp, rvec *x);
/* Do a least squares fit of x to xp. Atoms which have zero mass
* (w_rls[i]) are not taken into account in fitting.
* This makes is possible to fit eg. on Calpha atoms and orient
* all atoms. The routine only fits the rotational part,
* therefore both xp and x should be centered round the origin.
*/
void do_fit(int natoms, real *w_rls, const rvec *xp, rvec *x);
/* Calls do_fit with ndim=3, thus fitting in 3D */
void reset_x_ndim(int ndim, int ncm, const int *ind_cm,
int nreset, const int *ind_reset,
rvec x[], const real mass[]);
/* Put the center of mass of atoms in the origin for dimensions 0 to ndim.
* The center of mass is computed from the index ind_cm.
* When ind_cm!=NULL the COM is determined using ind_cm.
* When ind_cm==NULL the COM is determined for atoms 0 to ncm.
* When ind_reset!=NULL the coordinates indexed by ind_reset are reset.
* When ind_reset==NULL the coordinates up to nreset are reset.
*/
void reset_x(int ncm, const int *ind_cm,
int nreset, const int *ind_reset,
rvec x[], const real mass[]);
/* Calls reset_x with ndim=3, thus resetting all dimesions */
#ifdef __cplusplus
}
#endif
#endif
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