X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fcorrelationfunctions%2Fautocorr.cpp;fp=src%2Fgromacs%2Fcorrelationfunctions%2Fautocorr.c;h=7cdf48d57796f5b184fa53249d04a480e270e6ea;hb=3dadfbb969e79953a942885fb931908a36fcaf08;hp=72966978ce38d0a90f5fef87c4e35d1f6ffbcf61;hpb=4bd00f0d606ba94e0e61994c087369ee125297b2;p=alexxy%2Fgromacs.git

diff --git a/src/gromacs/correlationfunctions/autocorr.c b/src/gromacs/correlationfunctions/autocorr.cpp
similarity index 97%
rename from src/gromacs/correlationfunctions/autocorr.c
rename to src/gromacs/correlationfunctions/autocorr.cpp
index 72966978ce..7cdf48d577 100644
--- a/src/gromacs/correlationfunctions/autocorr.c
+++ b/src/gromacs/correlationfunctions/autocorr.cpp
@@ -45,10 +45,13 @@
 
 #include "autocorr.h"
 
-#include <math.h>
 #include <stdio.h>
 #include <string.h>
 
+#include <cmath>
+
+#include <algorithm>
+
 #include "gromacs/correlationfunctions/expfit.h"
 #include "gromacs/correlationfunctions/integrate.h"
 #include "gromacs/correlationfunctions/manyautocorrelation.h"
@@ -87,16 +90,12 @@ static void low_do_four_core(int nfour, int nframes, real c1[], real cfour[],
                              int nCos)
 {
     int  i = 0;
-    int  fftcode;
-    real aver, *ans;
 
-    aver = 0.0;
     switch (nCos)
     {
         case enNorm:
             for (i = 0; (i < nframes); i++)
             {
-                aver    += c1[i];
                 cfour[i] = c1[i];
             }
             break;
@@ -116,7 +115,7 @@ static void low_do_four_core(int nfour, int nframes, real c1[], real cfour[],
             gmx_fatal(FARGS, "nCos = %d, %s %d", nCos, __FILE__, __LINE__);
     }
 
-    fftcode = many_auto_correl(1, nframes, nfour, &cfour);
+    many_auto_correl(1, nframes, nfour, &cfour);
 }
 
 /*! \brief Routine to comput ACF without FFT. */
@@ -577,8 +576,8 @@ void low_do_autocorr(const char *fn, const output_env_t oenv, const char *title,
     }
     if (bFour)
     {
-        c0 = log((double)nframes)/log(2.0);
-        k  = c0;
+        c0 = std::log(static_cast<double>(nframes))/std::log(2.0);
+        k  = static_cast<int>(c0);
         if (k < c0)
         {
             k++;
@@ -606,10 +605,9 @@ void low_do_autocorr(const char *fn, const output_env_t oenv, const char *title,
      * In this loop the actual correlation functions are computed, but without
      * normalizing them.
      */
-    k = max(1, pow(10, (int)(log(nitem)/log(100))));
-    for (i = 0; i < nitem; i++)
+    for (int i = 0; i < nitem; i++)
     {
-        if (bVerbose && ((i%k == 0 || i == nitem-1)))
+        if (bVerbose && (((i % 100) == 0) || (i == nitem-1)))
         {
             fprintf(stderr, "\rThingie %d", i+1);
         }
@@ -660,10 +658,10 @@ void low_do_autocorr(const char *fn, const output_env_t oenv, const char *title,
         else
         {
             sum = print_and_integrate(fp, nout, dt, c1[0], NULL, 1);
-            if (bVerbose)
-            {
-                printf("Correlation time (integral over corrfn): %g (ps)\n", sum);
-            }
+        }
+        if (bVerbose)
+        {
+            printf("Correlation time (integral over corrfn): %g (ps)\n", sum);
         }
     }
     else