* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
* Copyright (c) 2012,2014,2015,2017,2018 by the GROMACS development team.
- * Copyright (c) 2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020,2021, 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/math/functions.h"
#include "gromacs/math/vec.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
return static_cast<gmx_stats_t>(stats);
}
-int gmx_stats_get_npoints(gmx_stats_t gstats, int* N)
+StatisticsStatus gmx_stats_get_npoints(gmx_stats_t gstats, int* N)
{
gmx_stats* stats = static_cast<gmx_stats*>(gstats);
*N = stats->np;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
void gmx_stats_free(gmx_stats_t gstats)
sfree(stats);
}
-int gmx_stats_add_point(gmx_stats_t gstats, double x, double y, double dx, double dy)
+StatisticsStatus gmx_stats_add_point(gmx_stats_t gstats, double x, double y, double dx, double dy)
{
gmx_stats* stats = gstats;
stats->np++;
stats->computed = 0;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_point(gmx_stats_t gstats, real* x, real* y, real* dx, real* dy, real level)
+StatisticsStatus gmx_stats_get_point(gmx_stats_t gstats, real* x, real* y, real* dx, real* dy, real level)
{
- gmx_stats* stats = gstats;
- int ok, outlier;
- real rmsd, r;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
+ int outlier;
+ real rmsd, r;
- if ((ok = gmx_stats_get_rmsd(gstats, &rmsd)) != estatsOK)
+ if ((ok = gmx_stats_get_rmsd(gstats, &rmsd)) != StatisticsStatus::Ok)
{
return ok;
}
if (outlier)
{
- return estatsOK;
+ return StatisticsStatus::Ok;
}
}
stats->np_c = 0;
- return estatsNO_POINTS;
+ return StatisticsStatus::NoPoints;
}
-int gmx_stats_add_points(gmx_stats_t gstats, int n, real* x, real* y, real* dx, real* dy)
+StatisticsStatus gmx_stats_add_points(gmx_stats_t gstats, int n, real* x, real* y, real* dx, real* dy)
{
for (int i = 0; (i < n); i++)
{
- int ok;
+ StatisticsStatus ok;
if ((ok = gmx_stats_add_point(
gstats, x[i], y[i], (nullptr != dx) ? dx[i] : 0, (nullptr != dy) ? dy[i] : 0))
- != estatsOK)
+ != StatisticsStatus::Ok)
{
return ok;
}
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-static int gmx_stats_compute(gmx_stats* stats, int weight)
+static StatisticsStatus gmx_stats_compute(gmx_stats* stats, int weight)
{
double yy, yx, xx, sx, sy, dy, chi2, chi2aa, d2;
double ssxx, ssyy, ssxy;
{
if (N < 1)
{
- return estatsNO_POINTS;
+ return StatisticsStatus::NoPoints;
}
xx = xx_nw = 0;
stats->computed = 1;
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_ab(gmx_stats_t gstats, int weight, real* a, real* b, real* da, real* db, real* chi2, real* Rfit)
+StatisticsStatus
+gmx_stats_get_ab(gmx_stats_t gstats, int weight, real* a, real* b, real* da, real* db, real* chi2, real* Rfit)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, weight)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, weight)) != StatisticsStatus::Ok)
{
return ok;
}
*Rfit = stats->Rfit;
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_a(gmx_stats_t gstats, int weight, real* a, real* da, real* chi2, real* Rfit)
+StatisticsStatus gmx_stats_get_a(gmx_stats_t gstats, int weight, real* a, real* da, real* chi2, real* Rfit)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, weight)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, weight)) != StatisticsStatus::Ok)
{
return ok;
}
*Rfit = stats->Rfitaa;
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_average(gmx_stats_t gstats, real* aver)
+StatisticsStatus gmx_stats_get_average(gmx_stats_t gstats, real* aver)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*aver = stats->aver;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_ase(gmx_stats_t gstats, real* aver, real* sigma, real* error)
+StatisticsStatus gmx_stats_get_ase(gmx_stats_t gstats, real* aver, real* sigma, real* error)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*error = stats->error;
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_sigma(gmx_stats_t gstats, real* sigma)
+StatisticsStatus gmx_stats_get_sigma(gmx_stats_t gstats, real* sigma)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*sigma = stats->sigma_aver;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_error(gmx_stats_t gstats, real* error)
+StatisticsStatus gmx_stats_get_error(gmx_stats_t gstats, real* error)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*error = stats->error;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_corr_coeff(gmx_stats_t gstats, real* R)
+StatisticsStatus gmx_stats_get_corr_coeff(gmx_stats_t gstats, real* R)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*R = stats->Rdata;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_get_rmsd(gmx_stats_t gstats, real* rmsd)
+StatisticsStatus gmx_stats_get_rmsd(gmx_stats_t gstats, real* rmsd)
{
- gmx_stats* stats = gstats;
- int ok;
+ gmx_stats* stats = gstats;
+ StatisticsStatus ok;
- if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != estatsOK)
+ if ((ok = gmx_stats_compute(stats, elsqWEIGHT_NONE)) != StatisticsStatus::Ok)
{
return ok;
}
*rmsd = stats->rmsd;
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_dump_xy(gmx_stats_t gstats, FILE* fp)
+StatisticsStatus gmx_stats_dump_xy(gmx_stats_t gstats, FILE* fp)
{
gmx_stats* stats = gstats;
fprintf(fp, "%12g %12g %12g %12g\n", stats->x[i], stats->y[i], stats->dx[i], stats->dy[i]);
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_remove_outliers(gmx_stats_t gstats, double level)
+StatisticsStatus gmx_stats_remove_outliers(gmx_stats_t gstats, double level)
{
- gmx_stats* stats = gstats;
- int iter = 1, done = 0, ok;
- real rmsd, r;
+ gmx_stats* stats = gstats;
+ int iter = 1, done = 0;
+ StatisticsStatus ok;
+ real rmsd, r;
while ((stats->np >= 10) && !done)
{
- if ((ok = gmx_stats_get_rmsd(gstats, &rmsd)) != estatsOK)
+ if ((ok = gmx_stats_get_rmsd(gstats, &rmsd)) != StatisticsStatus::Ok)
{
return ok;
}
iter++;
}
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-int gmx_stats_make_histogram(gmx_stats_t gstats, real binwidth, int* nb, int ehisto, int normalized, real** x, real** y)
+StatisticsStatus gmx_stats_make_histogram(gmx_stats_t gstats,
+ real binwidth,
+ int* nb,
+ int ehisto,
+ int normalized,
+ real** x,
+ real** y)
{
gmx_stats* stats = gstats;
int index = 0, nbins = *nb, *nindex;
if (((binwidth <= 0) && (nbins <= 0)) || ((binwidth > 0) && (nbins > 0)))
{
- return estatsINVALID_INPUT;
+ return StatisticsStatus::InvalidInput;
}
if (stats->np <= 2)
{
- return estatsNO_POINTS;
+ return StatisticsStatus::NoPoints;
}
minx = maxx = stats->x[0];
miny = maxy = stats->y[0];
}
else
{
- return estatsINVALID_INPUT;
+ return StatisticsStatus::InvalidInput;
}
if (binwidth == 0)
sfree(nindex);
- return estatsOK;
+ return StatisticsStatus::Ok;
}
-static const char* stats_error[estatsNR] = { "All well in STATS land", "No points",
- "Not enough memory", "Invalid histogram input",
- "Unknown error", "Not implemented yet" };
+static const char* enumValueToString(StatisticsStatus enumValue)
+{
+ constexpr gmx::EnumerationArray<StatisticsStatus, const char*> statisticsStatusNames = {
+ "All well in STATS land", "No points", "Not enough memory",
+ "Invalid histogram input", "Unknown error", "Not implemented yet"
+ };
+ return statisticsStatusNames[enumValue];
+}
-const char* gmx_stats_message(int estats)
+void gmx_stats_message([[maybe_unused]] StatisticsStatus estats)
{
- if ((estats >= 0) && (estats < estatsNR))
- {
- return stats_error[estats];
- }
- else
- {
- return stats_error[estatsERROR];
- }
+ GMX_ASSERT(estats == StatisticsStatus::Ok, enumValueToString(estats));
}
/* Old convenience functions, should be merged with the core
statistics above. */
-int lsq_y_ax(int n, real x[], real y[], real* a)
+StatisticsStatus lsq_y_ax(int n, real x[], real y[], real* a)
{
gmx_stats_t lsq = gmx_stats_init();
- int ok;
real da, chi2, Rfit;
gmx_stats_add_points(lsq, n, x, y, nullptr, nullptr);
- ok = gmx_stats_get_a(lsq, elsqWEIGHT_NONE, a, &da, &chi2, &Rfit);
+ StatisticsStatus ok = gmx_stats_get_a(lsq, elsqWEIGHT_NONE, a, &da, &chi2, &Rfit);
gmx_stats_free(lsq);
return ok;
}
-static int low_lsq_y_ax_b(int n, const real* xr, const double* xd, real yr[], real* a, real* b, real* r, real* chi2)
+static StatisticsStatus
+low_lsq_y_ax_b(int n, const real* xr, const double* xd, real yr[], real* a, real* b, real* r, real* chi2)
{
- gmx_stats_t lsq = gmx_stats_init();
- int ok;
+ gmx_stats_t lsq = gmx_stats_init();
+ StatisticsStatus ok;
for (int i = 0; (i < n); i++)
{
gmx_incons("Either xd or xr has to be non-NULL in low_lsq_y_ax_b()");
}
- if ((ok = gmx_stats_add_point(lsq, pt, yr[i], 0, 0)) != estatsOK)
+ if ((ok = gmx_stats_add_point(lsq, pt, yr[i], 0, 0)) != StatisticsStatus::Ok)
{
gmx_stats_free(lsq);
return ok;
return ok;
}
-int lsq_y_ax_b(int n, real x[], real y[], real* a, real* b, real* r, real* chi2)
+StatisticsStatus lsq_y_ax_b(int n, real x[], real y[], real* a, real* b, real* r, real* chi2)
{
return low_lsq_y_ax_b(n, x, nullptr, y, a, b, r, chi2);
}
-int lsq_y_ax_b_xdouble(int n, double x[], real y[], real* a, real* b, real* r, real* chi2)
+StatisticsStatus lsq_y_ax_b_xdouble(int n, double x[], real y[], real* a, real* b, real* r, real* chi2)
{
return low_lsq_y_ax_b(n, nullptr, x, y, a, b, r, 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)
+StatisticsStatus
+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)
{
- gmx_stats_t lsq = gmx_stats_init();
- int ok;
+ gmx_stats_t lsq = gmx_stats_init();
+ StatisticsStatus ok;
for (int i = 0; (i < n); i++)
{
ok = gmx_stats_add_point(lsq, x[i], y[i], 0, dy[i]);
- if (ok != estatsOK)
+ if (ok != StatisticsStatus::Ok)
{
gmx_stats_free(lsq);
return ok;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff