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39 #include "veccompare.h"
44 #include "gromacs/utility/compare.h"
46 void cmp_rvec(FILE* fp, const char* s, int index, const rvec i1, const rvec i2, real ftol, real abstol)
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))
54 "%s[%5d] (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
67 "%s (%12.5e %12.5e %12.5e) - (%12.5e %12.5e %12.5e)\n",
79 void cmp_ivec(FILE* fp, const char* s, int index, const ivec i1, const ivec i2)
81 if ((i1[XX] != i2[XX]) || (i1[YY] != i2[YY]) || (i1[ZZ] != i2[ZZ]))
86 "%s[%5d] (%8d,%8d,%8d - %8d,%8d,%8d)\n",
98 fprintf(fp, "%s (%8d,%8d,%8d - %8d,%8d,%8d)\n", s, i1[XX], i1[YY], i1[ZZ], i2[XX], i2[YY], i2[ZZ]);
103 static void cmp_rvecs_rmstol(FILE* fp, const char* title, int n, const rvec x1[], const rvec x2[], real ftol, real abstol)
108 /* For a vector you are usally not interested in a relative difference
109 * on a component that is very small compared to the other components.
110 * Therefore we do the relative comparision relative to the RMS component.
113 for (i = 0; (i < n); i++)
115 for (m = 0; m < DIM; m++)
117 rms += x1[i][m] * x1[i][m] + x2[i][m] * x2[i][m];
120 rms = sqrt(rms / (2 * n * DIM));
122 /* Convert the relative tolerance into an absolute tolerance */
123 if (ftol * rms < abstol)
128 /* And now do the actual comparision */
129 for (i = 0; (i < n); i++)
131 cmp_rvec(fp, title, i, x1[i], x2[i], 0.0, abstol);
135 void cmp_rvecs(FILE* fp, const char* title, int n, const rvec x1[], const rvec x2[], gmx_bool bRMSD, real ftol, real abstol)
143 for (i = 0; (i < n); i++)
145 for (m = 0; m < DIM; m++)
147 d = x1[i][m] - x2[i][m];
151 fprintf(fp, "%s RMSD %g\n", title, std::sqrt(ssd / n));
155 cmp_rvecs_rmstol(fp, title, n, x1, x2, ftol, abstol);