src/gromacs/math/veccompare.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "veccompare.h"
  40
  41 #include <cmath>
  42 #include <cstdio>
  43
  44 #include "gromacs/utility/compare.h"
  45
  46 void cmp_rvec(FILE *fp, const char *s, int index, const rvec i1, const rvec i2, real ftol, real abstol)
  47 {
  48     if (!equal_real(i1[XX], i2[XX], ftol, abstol) ||
  49         !equal_real(i1[YY], i2[YY], ftol, abstol) ||
  50         !equal_real(i1[ZZ], i2[ZZ], ftol, abstol))
  51     {
  52         if (index != -1)
  53         {
  54             fprintf(fp, "%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
  55                     s, index, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
  56         }
  57         else
  58         {
  59             fprintf(fp, "%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
  60                     s, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
  61         }
  62     }
  63 }
  64
  65 void cmp_ivec(FILE *fp, const char *s, int index, const ivec i1, const ivec i2)
  66 {
  67     if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ]))
  68     {
  69         if (index != -1)
  70         {
  71             fprintf(fp, "%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n", s, index,
  72                     i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
  73         }
  74         else
  75         {
  76             fprintf(fp, "%s (%8d,%8d,%8d - %8d,%8d,%8d)\n", s,
  77                     i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
  78         }
  79     }
  80 }
  81
  82 static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, const rvec x1[], const rvec x2[],
  83                              real ftol, real abstol)
  84 {
  85     int    i, m;
  86     double rms;
  87
  88     /* For a vector you are usally not interested in a relative difference
  89      * on a component that is very small compared to the other components.
  90      * Therefore we do the relative comparision relative to the RMS component.
  91      */
  92     rms = 0.0;
  93     for (i = 0; (i < n); i++)
  94     {
  95         for (m = 0; m < DIM; m++)
  96         {
  97             rms += x1[i][m]*x1[i][m] + x2[i][m]*x2[i][m];
  98         }
  99     }
 100     rms = sqrt(rms/(2*n*DIM));
 101
 102     /* Convert the relative tolerance into an absolute tolerance */
 103     if (ftol*rms < abstol)
 104     {
 105         abstol = ftol*rms;
 106     }
 107
 108     /* And now do the actual comparision */
 109     for (i = 0; (i < n); i++)
 110     {
 111         cmp_rvec(fp, title, i, x1[i], x2[i], 0.0, abstol);
 112     }
 113 }
 114
 115 void cmp_rvecs(FILE *fp, const char *title, int n, const rvec x1[], const rvec x2[],
 116                gmx_bool bRMSD, real ftol, real abstol)
 117 {
 118     int    i, m;
 119     double d, ssd;
 120
 121     if (bRMSD)
 122     {
 123         ssd = 0;
 124         for (i = 0; (i < n); i++)
 125         {
 126             for (m = 0; m < DIM; m++)
 127             {
 128                 d    = x1[i][m] - x2[i][m];
 129                 ssd += d*d;
 130             }
 131         }
 132         fprintf(fp, "%s RMSD %g\n", title, std::sqrt(ssd/n));
 133     }
 134     else
 135     {
 136         cmp_rvecs_rmstol(fp, title, n, x1, x2, ftol, abstol);
 137     }
 138 }