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 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, char **outfiles)
  59 {
  60     /*Fourier plans and output;*/
  61     gmx_fft_t  fftp;
  62     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 */
  63     t_complex *ftspect2;
  64     real      *pspectavg1;          /*power -spectrum 1st interface*/
  65     real      *pspectavg2;          /* -------------- 2nd interface*/
  66     real      *temp;
  67     FILE      *datfile1, *datfile2; /*data-files with interface data*/
  68     int        n;                   /*time index*/
  69     int        fy  = ybins/2+1;     /* number of (symmetric) fourier y elements; */
  70     int        rfl = xbins*fy;      /*length of real - DFT == Symmetric 2D matrix*/
  71
  72 /*Prepare data structures for FFT, with time averaging of power spectrum*/
  73     if (gmx_fft_init_2d_real(&fftp, xbins, ybins, GMX_FFT_FLAG_NONE) != 0)
  74     {
  75         gmx_fatal(FARGS, "Error allocating FFT");
  76     }
  77
  78 /*Initialize arrays*/
  79     snew(ftspect1, rfl);
  80     snew(ftspect2, rfl);
  81     snew(temp, rfl);
  82     snew(pspectavg1, rfl);
  83     snew(pspectavg2, rfl);
  84
  85 /*Fouriertransform directly (no normalization or anything)*/
  86 /*NB! Check carefully indexes here*/
  87
  88     for (n = 0; n < tsteps; n++)
  89     {
  90         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[0][n], ftspect1);
  91         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[1][n], ftspect2);
  92
  93         /*Add to average for interface 1 here*/
  94         addtoavgenergy(ftspect1, pspectavg1, rfl, tsteps);
  95         /*Add to average for interface 2 here*/
  96         addtoavgenergy(ftspect2, pspectavg2, rfl, tsteps);
  97     }
  98     /*Print out average energy-spectrum to outfiles[0] and outfiles[1];*/
  99
 100     datfile1 = gmx_ffopen(outfiles[0], "w");
 101     datfile2 = gmx_ffopen(outfiles[1], "w");
 102
 103 /*Filling dat files with spectral data*/
 104     fprintf(datfile1, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 105     fprintf(datfile2, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 106     for (n = 0; n < rfl; n++)
 107     {
 108         fprintf(datfile1, "%d\t%d\t %8.6f\n", (n / fy), (n % fy), pspectavg1[n]);
 109         fprintf(datfile2, "%d\t%d\t %8.6f\n", (n /fy), (n % fy), pspectavg2[n]);
 110     }
 111     gmx_ffclose(datfile1);
 112     gmx_ffclose(datfile2);
 113
 114     sfree(ftspect1);
 115     sfree(ftspect2);
 116
 117 }
 118
 119 void powerspectavg_intf(t_interf ***if1, t_interf ***if2, int t, int xb, int yb, char **fnms)
 120 {
 121     real ***surf;
 122
 123     int     xy = xb*yb;
 124     int     i, n;
 125
 126     snew(surf, 2);
 127     snew(surf[0], t);
 128     snew(surf[1], t);
 129     for (n = 0; n < t; n++)
 130     {
 131         snew(surf[0][n], xy);
 132         snew(surf[1][n], xy);
 133         for (i = 0; i < xy; i++)
 134         {
 135             surf[0][n][i] = if1[n][i]->Z;
 136             surf[1][n][i] = if2[n][i]->Z;
 137         }
 138     }
 139     powerspectavg(surf, t, xb, yb, fnms);
 140 }