/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 4.5
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
-
+
* This program is free software; you can redistribute it and/or
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Groningen Machine for Chemical Simulation
*/
static void horizontal()
{
- gmx_rng_t rng;
- gmx_stats_t straight;
- int i,ok,n=1000;
- real y,a,b,da,db,aver,sigma,error,chi2,R,*xh,*yh;
- FILE *fp;
-
- rng = gmx_rng_init(13);
- straight = gmx_stats_init();
- for(i=0; (i<n); i++) {
- y = gmx_rng_uniform_real(rng);
- if ((ok = gmx_stats_add_point(straight,i,y,0,0)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- }
- /* Horizontal test */
- if ((ok = gmx_stats_get_ase(straight,&aver,&sigma,&error)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- fp = fopen("straight.xvg","w");
- if ((ok = gmx_stats_dump_xy(straight,fp)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- fclose(fp);
- printf("Horizontal line: average %g, sigma %g, error %g\n",aver,sigma,error);
- if ((ok = gmx_stats_done(straight)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
+ gmx_rng_t rng;
+ gmx_stats_t straight;
+ int i, ok, n = 1000;
+ real y, a, b, da, db, aver, sigma, error, chi2, R, *xh, *yh;
+ FILE *fp;
+
+ rng = gmx_rng_init(13);
+ straight = gmx_stats_init();
+ for (i = 0; (i < n); i++)
+ {
+ y = gmx_rng_uniform_real(rng);
+ if ((ok = gmx_stats_add_point(straight, i, y, 0, 0)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ }
+ /* Horizontal test */
+ if ((ok = gmx_stats_get_ase(straight, &aver, &sigma, &error)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ fp = fopen("straight.xvg", "w");
+ if ((ok = gmx_stats_dump_xy(straight, fp)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ fclose(fp);
+ printf("Horizontal line: average %g, sigma %g, error %g\n", aver, sigma, error);
+ if ((ok = gmx_stats_done(straight)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
}
static void line()
{
- gmx_rng_t rng;
- gmx_stats_t line;
- int i,dy,ok,n=1000;
- real y,a,b,da,db,aver,sigma,error,chi2,R,rfit;
- const real a0=0.23,b0=2.7;
- FILE *fp;
-
- for(dy=0; (dy<2); dy++) {
- rng = gmx_rng_init(13);
- line = gmx_stats_init();
- for(i=0; (i<n); i++) {
- y = a0*i+b0+50*(gmx_rng_uniform_real(rng)-0.5);
- if ((ok = gmx_stats_add_point(line,i,y,0,dy*0.1)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
+ gmx_rng_t rng;
+ gmx_stats_t line;
+ int i, dy, ok, n = 1000;
+ real y, a, b, da, db, aver, sigma, error, chi2, R, rfit;
+ const real a0 = 0.23, b0 = 2.7;
+ FILE *fp;
+
+ for (dy = 0; (dy < 2); dy++)
+ {
+ rng = gmx_rng_init(13);
+ line = gmx_stats_init();
+ for (i = 0; (i < n); i++)
+ {
+ y = a0*i+b0+50*(gmx_rng_uniform_real(rng)-0.5);
+ if ((ok = gmx_stats_add_point(line, i, y, 0, dy*0.1)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ }
+ /* Line with slope test */
+ if ((ok = gmx_stats_get_ab(line, elsqWEIGHT_NONE, &a, &b, &da, &db, &chi2, &rfit)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ if ((ok = gmx_stats_get_corr_coeff(line, &R)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ if (dy == 0)
+ {
+ fp = fopen("line0.xvg", "w");
+ }
+ else
+ {
+ fp = fopen("line1.xvg", "w");
+ }
+ if ((ok = gmx_stats_dump_xy(line, fp)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ fclose(fp);
+ printf("Line with eqn. y = %gx + %g with noise%s\n", a0, b0,
+ (dy == 0) ? "" : " and uncertainties");
+ printf("Found: a = %g +/- %g, b = %g +/- %g\n", a, da, b, db);
+ if ((ok = gmx_stats_done(line)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ gmx_rng_destroy(rng);
}
- /* Line with slope test */
- if ((ok = gmx_stats_get_ab(line,elsqWEIGHT_NONE,&a,&b,&da,&db,&chi2,&rfit)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- if ((ok = gmx_stats_get_corr_coeff(line,&R)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- if (dy == 0)
- fp = fopen("line0.xvg","w");
- else
- fp = fopen("line1.xvg","w");
- if ((ok = gmx_stats_dump_xy(line,fp)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- fclose(fp);
- printf("Line with eqn. y = %gx + %g with noise%s\n",a0,b0,
- (dy == 0) ? "" : " and uncertainties");
- printf("Found: a = %g +/- %g, b = %g +/- %g\n",a,da,b,db);
- if ((ok = gmx_stats_done(line)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- gmx_rng_destroy(rng);
- }
}
static void histogram()
{
- gmx_rng_t rng;
- gmx_stats_t camel;
- int i,ok,n=1000,norm;
- real y,a,b,da,db,aver,sigma,error,chi2,R,*xh,*yh;
- const real a0=0.23,b0=2.7;
- FILE *fp;
- char fn[256];
-
- for(norm=0; (norm<2); norm++) {
- rng = gmx_rng_init(13);
- camel = gmx_stats_init();
- for(i=0; (i<n); i++) {
- y = sqr(gmx_rng_uniform_real(rng));
- if ((ok = gmx_stats_add_point(camel,i,y+1,0,0)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- y = sqr(gmx_rng_uniform_real(rng));
- if ((ok = gmx_stats_add_point(camel,i+0.5,y+2,0,0)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
+ gmx_rng_t rng;
+ gmx_stats_t camel;
+ int i, ok, n = 1000, norm;
+ real y, a, b, da, db, aver, sigma, error, chi2, R, *xh, *yh;
+ const real a0 = 0.23, b0 = 2.7;
+ FILE *fp;
+ char fn[256];
+
+ for (norm = 0; (norm < 2); norm++)
+ {
+ rng = gmx_rng_init(13);
+ camel = gmx_stats_init();
+ for (i = 0; (i < n); i++)
+ {
+ y = sqr(gmx_rng_uniform_real(rng));
+ if ((ok = gmx_stats_add_point(camel, i, y+1, 0, 0)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ y = sqr(gmx_rng_uniform_real(rng));
+ if ((ok = gmx_stats_add_point(camel, i+0.5, y+2, 0, 0)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ }
+ /* Histogram test */
+ if ((ok = gmx_stats_make_histogram(camel, 0, 101, norm, &xh, &yh)) != estatsOK)
+ {
+ fprintf(stderr, "%s\n", gmx_stats_message(ok));
+ }
+ sprintf(fn, "histo%d-data.xvg", norm);
+ fp = fopen(fn, "w");
+ gmx_stats_dump_xy(camel, fp);
+ fclose(fp);
+ sprintf(fn, "histo%d.xvg", norm);
+ fp = fopen(fn, "w");
+ for (i = 0; (i < 101); i++)
+ {
+ fprintf(fp, "%12g %12g\n", xh[i], yh[i]);
+ }
+ fclose(fp);
+ sfree(xh);
+ sfree(yh);
}
- /* Histogram test */
- if ((ok = gmx_stats_make_histogram(camel,0,101,norm,&xh,&yh)) != estatsOK)
- fprintf(stderr,"%s\n",gmx_stats_message(ok));
- sprintf(fn,"histo%d-data.xvg",norm);
- fp = fopen(fn,"w");
- gmx_stats_dump_xy(camel,fp);
- fclose(fp);
- sprintf(fn,"histo%d.xvg",norm);
- fp = fopen(fn,"w");
- for(i=0; (i<101); i++)
- fprintf(fp,"%12g %12g\n",xh[i],yh[i]);
- fclose(fp);
- sfree(xh);
- sfree(yh);
- }
}
-int main(int argc,char *argv[])
+int main(int argc, char *argv[])
{
- line();
- horizontal();
- histogram();
-
- return 0;
+ line();
+ horizontal();
+ histogram();
+
+ return 0;
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff