src/gromacs/gmxana/powerspect.c

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
   3  *
   4  * Copyright (c) 2010,2011,2013,2014, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
   6  * and including many others, as listed in the AUTHORS file in the
   7  * top-level source directory and at http://www.gromacs.org.
   8  *
   9  * GROMACS is free software; you can redistribute it and/or
  10  * modify it under the terms of the GNU Lesser General Public License
  11  * as published by the Free Software Foundation; either version 2.1
  12  * of the License, or (at your option) any later version.
  13  *
  14  * GROMACS is distributed in the hope that it will be useful,
  15  * but WITHOUT ANY WARRANTY; without even the implied warranty of
  16  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
  17  * Lesser General Public License for more details.
  18  *
  19  * You should have received a copy of the GNU Lesser General Public
  20  * License along with GROMACS; if not, see
  21  * http://www.gnu.org/licenses, or write to the Free Software Foundation,
  22  * Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301  USA.
  23  *
  24  * If you want to redistribute modifications to GROMACS, please
  25  * consider that scientific software is very special. Version
  26  * control is crucial - bugs must be traceable. We will be happy to
  27  * consider code for inclusion in the official distribution, but
  28  * derived work must not be called official GROMACS. Details are found
  29  * in the README & COPYING files - if they are missing, get the
  30  * official version at http://www.gromacs.org.
  31  *
  32  * To help us fund GROMACS development, we humbly ask that you cite
  33  * the research papers on the package. Check out http://www.gromacs.org.
  34  */
  35
  36 #include "config.h"
  37
  38 #include "gromacs/utility/smalloc.h"
  39 #include "gromacs/fft/fft.h"
  40 #include "gromacs/utility/fatalerror.h"
  41 #include "gromacs/utility/futil.h"
  42 #include "interf.h"
  43 #include "powerspect.h"
  44
  45 void addtoavgenergy(t_complex *list, real *result, int size, int tsteps)
  46 {
  47     int i;
  48     for (i = 0; i < size; i++)
  49     {
  50         result[i] += cabs2(list[i])/tsteps;
  51     }
  52
  53 }
  54
  55
  56 void powerspectavg(real ***intftab, int tsteps, int xbins, int ybins, char **outfiles)
  57 {
  58     /*Fourier plans and output;*/
  59     gmx_fft_t  fftp;
  60     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 */
  61     t_complex *ftspect2;
  62     real      *pspectavg1;          /*power -spectrum 1st interface*/
  63     real      *pspectavg2;          /* -------------- 2nd interface*/
  64     real      *temp;
  65     FILE      *datfile1, *datfile2; /*data-files with interface data*/
  66     int        n;                   /*time index*/
  67     int        fy  = ybins/2+1;     /* number of (symmetric) fourier y elements; */
  68     int        rfl = xbins*fy;      /*length of real - DFT == Symmetric 2D matrix*/
  69     int        status;
  70
  71 /*Prepare data structures for FFT, with time averaging of power spectrum*/
  72     if ( (status = gmx_fft_init_2d_real(&fftp, xbins, ybins, GMX_FFT_FLAG_NONE) ) != 0)
  73     {
  74         gmx_fatal(status, __FILE__, __LINE__, "Error allocating FFT");
  75     }
  76
  77 /*Initialize arrays*/
  78     snew(ftspect1, rfl);
  79     snew(ftspect2, rfl);
  80     snew(temp, rfl);
  81     snew(pspectavg1, rfl);
  82     snew(pspectavg2, rfl);
  83
  84 /*Fouriertransform directly (no normalization or anything)*/
  85 /*NB! Check carefully indexes here*/
  86
  87     for (n = 0; n < tsteps; n++)
  88     {
  89         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[0][n], ftspect1);
  90         gmx_fft_2d_real(fftp, GMX_FFT_REAL_TO_COMPLEX, intftab[1][n], ftspect2);
  91
  92         /*Add to average for interface 1 here*/
  93         addtoavgenergy(ftspect1, pspectavg1, rfl, tsteps);
  94         /*Add to average for interface 2 here*/
  95         addtoavgenergy(ftspect2, pspectavg2, rfl, tsteps);
  96     }
  97     /*Print out average energy-spectrum to outfiles[0] and outfiles[1];*/
  98
  99     datfile1 = gmx_ffopen(outfiles[0], "w");
 100     datfile2 = gmx_ffopen(outfiles[1], "w");
 101
 102 /*Filling dat files with spectral data*/
 103     fprintf(datfile1, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 104     fprintf(datfile2, "%s\n", "kx\t ky\t\tPower(kx,ky)");
 105     for (n = 0; n < rfl; n++)
 106     {
 107         fprintf(datfile1, "%d\t%d\t %8.6f\n", (n / fy), (n % fy), pspectavg1[n]);
 108         fprintf(datfile2, "%d\t%d\t %8.6f\n", (n /fy), (n % fy), pspectavg2[n]);
 109     }
 110     gmx_ffclose(datfile1);
 111     gmx_ffclose(datfile2);
 112
 113     sfree(ftspect1);
 114     sfree(ftspect2);
 115
 116 }
 117
 118 void powerspectavg_intf(t_interf ***if1, t_interf ***if2, int t, int xb, int yb, char **fnms)
 119 {
 120     real ***surf;
 121
 122     int     xy = xb*yb;
 123     int     i, n;
 124
 125     snew(surf, 2);
 126     snew(surf[0], t);
 127     snew(surf[1], t);
 128     for (n = 0; n < t; n++)
 129     {
 130         snew(surf[0][n], xy);
 131         snew(surf[1][n], xy);
 132         for (i = 0; i < xy; i++)
 133         {
 134             surf[0][n][i] = if1[n][i]->Z;
 135             surf[1][n][i] = if2[n][i]->Z;
 136         }
 137     }
 138     powerspectavg(surf, t, xb, yb, fnms);
 139 }