src/gromacs/statistics/statistics_test.c

   1 /*
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  37 #include "statistics.h"
  38
  39 #include "config.h"
  40
  41 #include <stdio.h>
  42
  43 #include "gromacs/math/vec.h"
  44 #include "gromacs/random/random.h"
  45 #include "gromacs/utility/real.h"
  46 #include "gromacs/utility/smalloc.h"
  47
  48 static void horizontal()
  49 {
  50     gmx_rng_t   rng;
  51     gmx_stats_t straight;
  52     int         i, ok, n = 1000;
  53     real        y, a, b, da, db, aver, sigma, error, chi2, R, *xh, *yh;
  54     FILE       *fp;
  55
  56     rng      = gmx_rng_init(13);
  57     straight = gmx_stats_init();
  58     for (i = 0; (i < n); i++)
  59     {
  60         y = gmx_rng_uniform_real(rng);
  61         if ((ok = gmx_stats_add_point(straight, i, y, 0, 0)) != estatsOK)
  62         {
  63             fprintf(stderr, "%s\n", gmx_stats_message(ok));
  64         }
  65     }
  66     /* Horizontal test */
  67     if ((ok = gmx_stats_get_ase(straight, &aver, &sigma, &error)) != estatsOK)
  68     {
  69         fprintf(stderr, "%s\n", gmx_stats_message(ok));
  70     }
  71     fp = fopen("straight.xvg", "w");
  72     if ((ok = gmx_stats_dump_xy(straight, fp)) != estatsOK)
  73     {
  74         fprintf(stderr, "%s\n", gmx_stats_message(ok));
  75     }
  76     fclose(fp);
  77     printf("Horizontal line: average %g, sigma %g, error %g\n", aver, sigma, error);
  78     if ((ok = gmx_stats_done(straight)) != estatsOK)
  79     {
  80         fprintf(stderr, "%s\n", gmx_stats_message(ok));
  81     }
  82 }
  83
  84 static void line()
  85 {
  86     gmx_rng_t   rng;
  87     gmx_stats_t line;
  88     int         i, dy, ok, n = 1000;
  89     real        y, a, b, da, db, aver, sigma, error, chi2, R, rfit;
  90     const real  a0 = 0.23, b0 = 2.7;
  91     FILE       *fp;
  92
  93     for (dy = 0; (dy < 2); dy++)
  94     {
  95         rng      = gmx_rng_init(13);
  96         line     = gmx_stats_init();
  97         for (i = 0; (i < n); i++)
  98         {
  99             y = a0*i+b0+50*(gmx_rng_uniform_real(rng)-0.5);
 100             if ((ok = gmx_stats_add_point(line, i, y, 0, dy*0.1)) != estatsOK)
 101             {
 102                 fprintf(stderr, "%s\n", gmx_stats_message(ok));
 103             }
 104         }
 105         /* Line with slope test */
 106         if ((ok = gmx_stats_get_ab(line, elsqWEIGHT_NONE, &a, &b, &da, &db, &chi2, &rfit)) != estatsOK)
 107         {
 108             fprintf(stderr, "%s\n", gmx_stats_message(ok));
 109         }
 110         if ((ok = gmx_stats_get_corr_coeff(line, &R)) != estatsOK)
 111         {
 112             fprintf(stderr, "%s\n", gmx_stats_message(ok));
 113         }
 114         if (dy == 0)
 115         {
 116             fp = fopen("line0.xvg", "w");
 117         }
 118         else
 119         {
 120             fp = fopen("line1.xvg", "w");
 121         }
 122         if ((ok = gmx_stats_dump_xy(line, fp)) != estatsOK)
 123         {
 124             fprintf(stderr, "%s\n", gmx_stats_message(ok));
 125         }
 126         fclose(fp);
 127         printf("Line with eqn. y = %gx + %g with noise%s\n", a0, b0,
 128                (dy == 0) ? "" : " and uncertainties");
 129         printf("Found: a = %g +/- %g, b = %g +/- %g\n", a, da, b, db);
 130         if ((ok = gmx_stats_done(line)) != estatsOK)
 131         {
 132             fprintf(stderr, "%s\n", gmx_stats_message(ok));
 133         }
 134         gmx_rng_destroy(rng);
 135     }
 136 }
 137
 138 static void histogram()
 139 {
 140     gmx_rng_t   rng;
 141     gmx_stats_t camel;
 142     int         i, ok, n = 1000, norm;
 143     real        y, a, b, da, db, aver, sigma, error, chi2, R, *xh, *yh;
 144     const real  a0 = 0.23, b0 = 2.7;
 145     FILE       *fp;
 146     char        fn[256];
 147
 148     for (norm = 0; (norm < 2); norm++)
 149     {
 150         rng      = gmx_rng_init(13);
 151         camel    = gmx_stats_init();
 152         for (i = 0; (i < n); i++)
 153         {
 154             y = sqr(gmx_rng_uniform_real(rng));
 155             if ((ok = gmx_stats_add_point(camel, i, y+1, 0, 0)) != estatsOK)
 156             {
 157                 fprintf(stderr, "%s\n", gmx_stats_message(ok));
 158             }
 159             y = sqr(gmx_rng_uniform_real(rng));
 160             if ((ok = gmx_stats_add_point(camel, i+0.5, y+2, 0, 0)) != estatsOK)
 161             {
 162                 fprintf(stderr, "%s\n", gmx_stats_message(ok));
 163             }
 164         }
 165         /* Histogram test */
 166         if ((ok = gmx_stats_make_histogram(camel, 0, 101, norm, &xh, &yh)) != estatsOK)
 167         {
 168             fprintf(stderr, "%s\n", gmx_stats_message(ok));
 169         }
 170         sprintf(fn, "histo%d-data.xvg", norm);
 171         fp = fopen(fn, "w");
 172         gmx_stats_dump_xy(camel, fp);
 173         fclose(fp);
 174         sprintf(fn, "histo%d.xvg", norm);
 175         fp = fopen(fn, "w");
 176         for (i = 0; (i < 101); i++)
 177         {
 178             fprintf(fp, "%12g  %12g\n", xh[i], yh[i]);
 179         }
 180         fclose(fp);
 181         sfree(xh);
 182         sfree(yh);
 183     }
 184 }
 185
 186 int main(int argc, char *argv[])
 187 {
 188     line();
 189     horizontal();
 190     histogram();
 191
 192     return 0;
 193 }