X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=blobdiff_plain;f=src%2Fgromacs%2Fcorrelationfunctions%2Fmanyautocorrelation.cpp;fp=src%2Fgromacs%2Fcorrelationfunctions%2Fmanyautocorrelation.c;h=8474c867a35ace234da337d420bee75d393805c8;hb=3dadfbb969e79953a942885fb931908a36fcaf08;hp=c4fb7db465c5716f7d5a32ac7e21759cea165f85;hpb=4bd00f0d606ba94e0e61994c087369ee125297b2;p=alexxy%2Fgromacs.git

diff --git a/src/gromacs/correlationfunctions/manyautocorrelation.c b/src/gromacs/correlationfunctions/manyautocorrelation.cpp
similarity index 89%
rename from src/gromacs/correlationfunctions/manyautocorrelation.c
rename to src/gromacs/correlationfunctions/manyautocorrelation.cpp
index c4fb7db465..8474c867a3 100644
--- a/src/gromacs/correlationfunctions/manyautocorrelation.c
+++ b/src/gromacs/correlationfunctions/manyautocorrelation.cpp
@@ -1,7 +1,7 @@
 /*
  * This file is part of the GROMACS molecular simulation package.
  *
- * Copyright (c) 2014, by the GROMACS development team, led by
+ * Copyright (c) 2014,2015, by the GROMACS development team, led by
  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
  * and including many others, as listed in the AUTHORS file in the
  * top-level source directory and at http://www.gromacs.org.
@@ -43,10 +43,13 @@
 
 #include "manyautocorrelation.h"
 
-#include <math.h>
 #include <stdio.h>
 #include <stdlib.h>
 
+#include <cmath>
+
+#include <algorithm>
+
 #include "gromacs/fft/fft.h"
 #include "gromacs/legacyheaders/macros.h"
 #include "gromacs/utility/gmxomp.h"
@@ -57,7 +60,7 @@ int many_auto_correl(int nfunc, int ndata, int nfft, real **c)
     #pragma omp parallel
     {
         typedef real complex[2];
-        int          i, t, j, fftcode;
+        int          i, j;
         gmx_fft_t    fft1;
         complex     *in, *out;
         int          i0, i1;
@@ -70,9 +73,9 @@ int many_auto_correl(int nfunc, int ndata, int nfft, real **c)
             // fprintf(stderr, "There are %d threads for correlation functions\n", nthreads);
         }
         i0 = thread_id*nfunc/nthreads;
-        i1 = min(nfunc, (thread_id+1)*nfunc/nthreads);
+        i1 = std::min(nfunc, (thread_id+1)*nfunc/nthreads);
 
-        fftcode = gmx_fft_init_1d(&fft1, nfft, GMX_FFT_FLAG_CONSERVATIVE);
+        gmx_fft_init_1d(&fft1, nfft, GMX_FFT_FLAG_CONSERVATIVE);
         /* Allocate temporary arrays */
         snew(in, nfft);
         snew(out, nfft);
@@ -88,7 +91,7 @@ int many_auto_correl(int nfunc, int ndata, int nfft, real **c)
                 in[j][0] = in[j][1] = 0;
             }
 
-            fftcode = gmx_fft_1d(fft1, GMX_FFT_BACKWARD, (void *)in, (void *)out);
+            gmx_fft_1d(fft1, GMX_FFT_BACKWARD, (void *)in, (void *)out);
             for (j = 0; j < nfft; j++)
             {
                 in[j][0] = (out[j][0]*out[j][0] + out[j][1]*out[j][1])/nfft;
@@ -99,7 +102,7 @@ int many_auto_correl(int nfunc, int ndata, int nfft, real **c)
                 in[j][0] = in[j][1] = 0;
             }
 
-            fftcode = gmx_fft_1d(fft1, GMX_FFT_FORWARD, (void *)in, (void *)out);
+            gmx_fft_1d(fft1, GMX_FFT_FORWARD, (void *)in, (void *)out);
             for (j = 0; (j < nfft); j++)
             {
                 c[i][j] = out[j][0]/ndata;