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