*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2010,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2010,2014,2015,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/utility/real.h"
//! Abstract container type
-typedef struct gmx_stats *gmx_stats_t;
+typedef struct gmx_stats* gmx_stats_t;
//! Error codes returned by the routines
-enum {
- estatsOK, estatsNO_POINTS, estatsNO_MEMORY, estatsERROR,
- estatsINVALID_INPUT, estatsNOT_IMPLEMENTED, estatsNR
+enum
+{
+ estatsOK,
+ estatsNO_POINTS,
+ estatsNO_MEMORY,
+ estatsERROR,
+ estatsINVALID_INPUT,
+ estatsNOT_IMPLEMENTED,
+ estatsNR
};
//! Enum for statistical weights
-enum {
- elsqWEIGHT_NONE, elsqWEIGHT_X, elsqWEIGHT_Y,
- elsqWEIGHT_XY, elsqWEIGHT_NR
+enum
+{
+ elsqWEIGHT_NONE,
+ elsqWEIGHT_X,
+ elsqWEIGHT_Y,
+ elsqWEIGHT_XY,
+ elsqWEIGHT_NR
};
//! Enum determining which coordinate to histogram
-enum {
- ehistoX, ehistoY, ehistoNR
+enum
+{
+ ehistoX,
+ ehistoY,
+ ehistoNR
};
/*! \brief
* \param[in] dy The error in the y value
* \return error code
*/
-int gmx_stats_add_point(gmx_stats_t stats, double x, double y,
- double dx, double dy);
+int gmx_stats_add_point(gmx_stats_t stats, double x, double y, double dx, double dy);
/*! \brief
* Add a series of datapoints at once. The arrays dx and dy may
* \param[in] dy The error in the y value
* \return error code
*/
-int gmx_stats_add_points(gmx_stats_t stats, int n, real *x, real *y,
- real *dx, real *dy);
+int gmx_stats_add_points(gmx_stats_t stats, int n, real* x, real* y, real* dx, real* dy);
/*! \brief
* Delivers data points from the statistics.
* \param[in] level sigma level (see above)
* \return error code
*/
-int gmx_stats_get_point(gmx_stats_t stats, real *x, real *y,
- real *dx, real *dy, real level);
+int gmx_stats_get_point(gmx_stats_t stats, real* x, real* y, real* dx, real* dy, real level);
/*! \brief
* Fit the data to y = ax + b, possibly weighted, if uncertainties
* \param[out] Rfit correlation coefficient
* \return error code
*/
-int gmx_stats_get_ab(gmx_stats_t stats, int weight,
- real *a, real *b,
- real *da, real *db, real *chi2, real *Rfit);
+int gmx_stats_get_ab(gmx_stats_t stats, int weight, real* a, real* b, real* da, real* db, real* chi2, real* Rfit);
/*! \brief
* Fit the data to y = ax, possibly weighted, if uncertainties have
* \param[out] Rfit correlation coefficient
* \return error code
*/
-int gmx_stats_get_a(gmx_stats_t stats, int weight,
- real *a, real *da, real *chi2, real *Rfit);
+int gmx_stats_get_a(gmx_stats_t stats, int weight, real* a, real* da, real* chi2, real* Rfit);
/*! \brief
* Get the correlation coefficient.
* \param[out] R the correlation coefficient between the data (x and y) as input to the structure.
* \return error code
*/
-int gmx_stats_get_corr_coeff(gmx_stats_t stats, real *R);
+int gmx_stats_get_corr_coeff(gmx_stats_t stats, real* R);
/*! \brief
* Get the root mean square deviation.
* \param[out] rmsd the root mean square deviation between x and y values.
* \return error code
*/
-int gmx_stats_get_rmsd(gmx_stats_t stats, real *rmsd);
+int gmx_stats_get_rmsd(gmx_stats_t stats, real* rmsd);
/*! \brief
* Get the number of points.
* \param[out] N number of data points
* \return error code
*/
-int gmx_stats_get_npoints(gmx_stats_t stats, int *N);
+int gmx_stats_get_npoints(gmx_stats_t stats, int* N);
/*! \brief
* Computes and returns the average value.
* \param[out] aver Average value
* \return error code
*/
-int gmx_stats_get_average(gmx_stats_t stats, real *aver);
+int gmx_stats_get_average(gmx_stats_t stats, real* aver);
/*! \brief
* Computes and returns the standard deviation.
* \param[out] sigma Standard deviation
* \return error code
*/
-int gmx_stats_get_sigma(gmx_stats_t stats, real *sigma);
+int gmx_stats_get_sigma(gmx_stats_t stats, real* sigma);
/*! \brief
* Computes and returns the standard error.
* \param[out] error Standard error
* \return error code
*/
-int gmx_stats_get_error(gmx_stats_t stats, real *error);
+int gmx_stats_get_error(gmx_stats_t stats, real* error);
/*! \brief
* Pointers may be null, in which case no assignment will be done.
* \param[out] error Standard error
* \return error code
*/
-int gmx_stats_get_ase(gmx_stats_t stats, real *aver, real *sigma, real *error);
+int gmx_stats_get_ase(gmx_stats_t stats, real* aver, real* sigma, real* error);
/*! \brief
* Dump the x, y, dx, dy data to a text file
* \param[in] fp File pointer
* \return error code
*/
-int gmx_stats_dump_xy(gmx_stats_t stats, FILE *fp);
+int gmx_stats_dump_xy(gmx_stats_t stats, FILE* fp);
/*! \brief
* Make a histogram of the data present.
* \param[out] y see above
* \return error code
*/
-int gmx_stats_make_histogram(gmx_stats_t stats, real binwidth, int *nbins,
- int ehisto,
- int normalized, real **x, real **y);
+int gmx_stats_make_histogram(gmx_stats_t stats,
+ real binwidth,
+ int* nbins,
+ int ehisto,
+ int normalized,
+ real** x,
+ real** y);
/*! \brief
* Return message belonging to error code
* \param[in] estats error code
*/
-const char *gmx_stats_message(int estats);
+const char* gmx_stats_message(int estats);
/****************************************************
* Some statistics utilities for convenience: useful when a complete data
* \param[out] a slope
* \return error code
*/
-int lsq_y_ax(int n, real x[], real y[], real *a);
+int lsq_y_ax(int n, real x[], real y[], real* a);
/*! \brief
* Fit a straight line y=ax+b thru the n data points x, y.
* \param[out] chi2 quality of fit
* \return error code
*/
-int lsq_y_ax_b(int n, real x[], real y[], real *a, real *b, real *r,
- real *chi2);
+int lsq_y_ax_b(int n, real x[], real y[], real* a, real* b, real* r, real* chi2);
/*! \copydoc lsq_y_ax_b
*/
-int lsq_y_ax_b_xdouble(int n, double x[], real y[],
- real *a, real *b, real *r, real *chi2);
+int lsq_y_ax_b_xdouble(int n, double x[], real y[], real* a, real* b, real* r, real* chi2);
/*! \brief
* Fit a straight line y=ax+b thru the n data points x, y.
* \param[out] chi2 quality of fit
* \return error code
*/
-int lsq_y_ax_b_error(int n, real x[], real y[], real dy[],
- real *a, real *b, real *da, real *db,
- real *r, real *chi2);
+int lsq_y_ax_b_error(int n, real x[], real y[], real dy[], real* a, real* b, real* da, real* db, real* r, real* chi2);
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff