src/gromacs/gmxana/powerspect.cpp

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  35
  36 #include "gmxpre.h"
  37
  38 #include "powerspect.h"
  39
  40 #include "gromacs/fft/fft.h"
  41 #include "gromacs/gmxana/interf.h"
  42 #include "gromacs/utility/fatalerror.h"
  43 #include "gromacs/utility/futil.h"
  44 #include "gromacs/utility/real.h"
  45 #include "gromacs/utility/smalloc.h"
  46
  47 static void addtoavgenergy(t_complex *list, real *result, int size, int tsteps)
  48 {
  49     int i;
  50     for (i = 0; i < size; i++)
  51     {
  52         result[i] += cabs2(list[i])/tsteps;
  53     }
  54
  55 }
  56
  57
  58 void powerspectavg(real ***intftab, int tsteps, int xbins, int ybins,
  59                    gmx::ArrayRef<const std::string> outfiles)
  60 {
  61     /*Fourier plans and output;*/
  62     gmx_fft_t  fftp;
  63     t_complex *ftspect1;            /* Spatial FFT of interface for each time frame and interface ftint[time,xycoord][0], ftintf[time,xycoord][1] for interface 1 and 2                 respectively */
  64     t_complex *ftspect2;
  65     real      *pspectavg1;          /*power -spectrum 1st interface*/
  66     real      *pspectavg2;          /* -------------- 2nd interface*/
  67     real      *temp;
  68     FILE      *datfile1, *datfile2; /*data-files with interface data*/
  69     int        n;                   /*time index*/
  70     int        fy  = ybins/2+1;     /* number of (symmetric) fourier y elements; */
  71     int        rfl = xbins*fy;      /*length of real - DFT == Symmetric 2D matrix*/
  72
  73 /*Prepare data structures for FFT, with time averaging of power spectrum*/
  74     if (gmx_fft_init_2d_real(&fftp, xbins, ybins, GMX_FFT_FLAG_NONE) != 0)
  75     {
  76         gmx_fatal(FARGS, "Error allocating FFT");
  77     }
  78
  79 /*Initialize arrays*/
  80     snew(ftspect1, rfl);
  81     snew(ftspect2, rfl);
  82     snew(temp, rfl);
  83     snew(pspectavg1, rfl);
  84     snew(pspectavg2, rfl);
  85
  86 /*Fouriertransform directly (no normalization or anything)*/
  87 /*NB! Check carefully indexes here*/
  88
  89     for (n = 0; n < tsteps; n++)
  90     {
  91         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[0][n], ftspect1);
  92         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[1][n], ftspect2);
  93
  94         /*Add to average for interface 1 here*/
  95         addtoavgenergy(ftspect1, pspectavg1, rfl, tsteps);
  96         /*Add to average for interface 2 here*/
  97         addtoavgenergy(ftspect2, pspectavg2, rfl, tsteps);
  98     }
  99     /*Print out average energy-spectrum to outfiles[0] and outfiles[1];*/
 100
 101     datfile1 = gmx_ffopen(outfiles[0], "w");
 102     datfile2 = gmx_ffopen(outfiles[1], "w");
 103
 104 /*Filling dat files with spectral data*/
 105     fprintf(datfile1, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 106     fprintf(datfile2, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 107     for (n = 0; n < rfl; n++)
 108     {
 109         fprintf(datfile1, "%d\t%d\t %8.6f\n", (n / fy), (n % fy), pspectavg1[n]);
 110         fprintf(datfile2, "%d\t%d\t %8.6f\n", (n /fy), (n % fy), pspectavg2[n]);
 111     }
 112     gmx_ffclose(datfile1);
 113     gmx_ffclose(datfile2);
 114
 115     sfree(ftspect1);
 116     sfree(ftspect2);
 117
 118 }
 119
 120 void powerspectavg_intf(t_interf ***if1, t_interf ***if2, int t, int xb, int yb,
 121                         gmx::ArrayRef<const std::string> outfiles)
 122 {
 123     real ***surf;
 124
 125     int     xy = xb*yb;
 126     int     i, n;
 127
 128     snew(surf, 2);
 129     snew(surf[0], t);
 130     snew(surf[1], t);
 131     for (n = 0; n < t; n++)
 132     {
 133         snew(surf[0][n], xy);
 134         snew(surf[1][n], xy);
 135         for (i = 0; i < xy; i++)
 136         {
 137             surf[0][n][i] = if1[n][i]->Z;
 138             surf[1][n][i] = if2[n][i]->Z;
 139         }
 140     }
 141     powerspectavg(surf, t, xb, yb, outfiles);
 142 }