/*
* 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.
#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"
#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;
// 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);
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;
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;