added Verlet scheme and NxN non-bonded functionality

[gromacs.git] / src / tools / gmx_covar.c

/*
 * 
 *                This source code is part of
 * 
 *                 G   R   O   M   A   C   S
 * 
 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.2.0
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2004, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU General Public License
 * as published by the Free Software Foundation; either version 2
 * of the License, or (at your option) any later version.
 * 
 * If you want to redistribute modifications, please consider that
 * scientific software is very special. Version control is crucial -
 * bugs must be traceable. We will be happy to consider code for
 * inclusion in the official distribution, but derived work must not
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 */
#ifdef HAVE_CONFIG_H
#include <config.h>
#endif
#include "gmx_header_config.h"
#include <math.h>
#include <string.h>
#include <time.h>

#ifdef HAVE_SYS_TIME_H
#include <sys/time.h>
#endif


#ifdef GMX_NATIVE_WINDOWS
#include <direct.h>
#include <io.h>
#endif

#include "statutil.h"
#include "sysstuff.h"
#include "typedefs.h"
#include "smalloc.h"
#include "macros.h"
#include "vec.h"
#include "pbc.h"
#include "copyrite.h"
#include "futil.h"
#include "statutil.h"
#include "index.h"
#include "confio.h"
#include "trnio.h"
#include "mshift.h"
#include "xvgr.h"
#include "do_fit.h"
#include "rmpbc.h"
#include "txtdump.h"
#include "matio.h"
#include "eigio.h"
#include "eigensolver.h"
#include "physics.h"
#include "gmx_ana.h"
#include "string2.h"

/* Portable version of ctime_r implemented in src/gmxlib/string2.c, but we do not want it declared in public installed headers */
char *
gmx_ctime_r(const time_t *clock,char *buf, int n);


int gmx_covar(int argc,char *argv[])
{
  const char *desc[] = {
    "[TT]g_covar[tt] calculates and diagonalizes the (mass-weighted)",
    "covariance matrix.",
    "All structures are fitted to the structure in the structure file.",
    "When this is not a run input file periodicity will not be taken into",
    "account. When the fit and analysis groups are identical and the analysis",
    "is non mass-weighted, the fit will also be non mass-weighted.",
    "[PAR]",
    "The eigenvectors are written to a trajectory file ([TT]-v[tt]).",
    "When the same atoms are used for the fit and the covariance analysis,",
    "the reference structure for the fit is written first with t=-1.",
    "The average (or reference when [TT]-ref[tt] is used) structure is",
    "written with t=0, the eigenvectors",
    "are written as frames with the eigenvector number as timestamp.",
    "[PAR]",
    "The eigenvectors can be analyzed with [TT]g_anaeig[tt].",
    "[PAR]",
    "Option [TT]-ascii[tt] writes the whole covariance matrix to",
    "an ASCII file. The order of the elements is: x1x1, x1y1, x1z1, x1x2, ...",
    "[PAR]",
    "Option [TT]-xpm[tt] writes the whole covariance matrix to an [TT].xpm[tt] file.",
    "[PAR]",
    "Option [TT]-xpma[tt] writes the atomic covariance matrix to an [TT].xpm[tt] file,",
    "i.e. for each atom pair the sum of the xx, yy and zz covariances is",
    "written.",
    "[PAR]",
    "Note that the diagonalization of a matrix requires memory and time",
    "that will increase at least as fast as than the square of the number",
    "of atoms involved. It is easy to run out of memory, in which",
    "case this tool will probably exit with a 'Segmentation fault'. You",
    "should consider carefully whether a reduced set of atoms will meet",
    "your needs for lower costs."
  };
  static gmx_bool bFit=TRUE,bRef=FALSE,bM=FALSE,bPBC=TRUE;
  static int  end=-1;
  t_pargs pa[] = {
    { "-fit",  FALSE, etBOOL, {&bFit},
      "Fit to a reference structure"},
    { "-ref",  FALSE, etBOOL, {&bRef},
      "Use the deviation from the conformation in the structure file instead of from the average" },
    { "-mwa",  FALSE, etBOOL, {&bM},
      "Mass-weighted covariance analysis"},
    { "-last",  FALSE, etINT, {&end}, 
      "Last eigenvector to write away (-1 is till the last)" },
    { "-pbc",  FALSE,  etBOOL, {&bPBC},
      "Apply corrections for periodic boundary conditions" }
  };
  FILE       *out;
  t_trxstatus *status;
  t_trxstatus *trjout;
  t_topology top;
  int        ePBC;
  t_atoms    *atoms;  
  rvec       *x,*xread,*xref,*xav,*xproj;
  matrix     box,zerobox;
  real       *sqrtm,*mat,*eigenvalues,sum,trace,inv_nframes;
  real       t,tstart,tend,**mat2;
  real       xj,*w_rls=NULL;
  real       min,max,*axis;
  int        ntopatoms,step;
  int        natoms,nat,count,nframes0,nframes,nlevels;
  gmx_large_int_t ndim,i,j,k,l;
  int        WriteXref;
  const char *fitfile,*trxfile,*ndxfile;
  const char *eigvalfile,*eigvecfile,*averfile,*logfile;
  const char *asciifile,*xpmfile,*xpmafile;
  char       str[STRLEN],*fitname,*ananame,*pcwd;
  int        d,dj,nfit;
  atom_id    *index,*ifit;
  gmx_bool       bDiffMass1,bDiffMass2;
  time_t     now;
  char       timebuf[STRLEN];
  t_rgb      rlo,rmi,rhi;
  real       *eigenvectors;
  output_env_t oenv;
  gmx_rmpbc_t  gpbc=NULL;

  t_filenm fnm[] = { 
    { efTRX, "-f",  NULL, ffREAD }, 
    { efTPS, NULL,  NULL, ffREAD },
    { efNDX, NULL,  NULL, ffOPTRD },
    { efXVG, NULL,  "eigenval", ffWRITE },
    { efTRN, "-v",  "eigenvec", ffWRITE },
    { efSTO, "-av", "average.pdb", ffWRITE },
    { efLOG, NULL,  "covar", ffWRITE },
    { efDAT, "-ascii","covar", ffOPTWR },
    { efXPM, "-xpm","covar", ffOPTWR },
    { efXPM, "-xpma","covara", ffOPTWR }
  }; 
#define NFILE asize(fnm) 

  CopyRight(stderr,argv[0]); 
  parse_common_args(&argc,argv,PCA_CAN_TIME | PCA_TIME_UNIT | PCA_BE_NICE,
                    NFILE,fnm,asize(pa),pa,asize(desc),desc,0,NULL,&oenv); 

  clear_mat(zerobox);

  fitfile    = ftp2fn(efTPS,NFILE,fnm);
  trxfile    = ftp2fn(efTRX,NFILE,fnm);
  ndxfile    = ftp2fn_null(efNDX,NFILE,fnm);
  eigvalfile = ftp2fn(efXVG,NFILE,fnm);
  eigvecfile = ftp2fn(efTRN,NFILE,fnm);
  averfile   = ftp2fn(efSTO,NFILE,fnm);
  logfile    = ftp2fn(efLOG,NFILE,fnm);
  asciifile  = opt2fn_null("-ascii",NFILE,fnm);
  xpmfile    = opt2fn_null("-xpm",NFILE,fnm);
  xpmafile   = opt2fn_null("-xpma",NFILE,fnm);

  read_tps_conf(fitfile,str,&top,&ePBC,&xref,NULL,box,TRUE);
  atoms=&top.atoms;

  if (bFit) {
    printf("\nChoose a group for the least squares fit\n"); 
    get_index(atoms,ndxfile,1,&nfit,&ifit,&fitname);
    if (nfit < 3) 
      gmx_fatal(FARGS,"Need >= 3 points to fit!\n");
  } else
    nfit=0;
  printf("\nChoose a group for the covariance analysis\n"); 
  get_index(atoms,ndxfile,1,&natoms,&index,&ananame);

  bDiffMass1=FALSE;
  if (bFit) {
    snew(w_rls,atoms->nr);
    for(i=0; (i<nfit); i++) {
      w_rls[ifit[i]]=atoms->atom[ifit[i]].m;
      if (i)
        bDiffMass1 = bDiffMass1 || (w_rls[ifit[i]]!=w_rls[ifit[i-1]]);
    }
  }
  bDiffMass2=FALSE;
  snew(sqrtm,natoms);
  for(i=0; (i<natoms); i++)
    if (bM) {
      sqrtm[i]=sqrt(atoms->atom[index[i]].m);
      if (i)
        bDiffMass2 = bDiffMass2 || (sqrtm[i]!=sqrtm[i-1]);
    }
    else
      sqrtm[i]=1.0;
  
  if (bFit && bDiffMass1 && !bDiffMass2) {
    bDiffMass1 = natoms != nfit;
    i=0;
    for (i=0; (i<natoms) && !bDiffMass1; i++)
      bDiffMass1 = index[i] != ifit[i];
    if (!bDiffMass1) {
      fprintf(stderr,"\n"
              "Note: the fit and analysis group are identical,\n"
              "      while the fit is mass weighted and the analysis is not.\n"
              "      Making the fit non mass weighted.\n\n");
      for(i=0; (i<nfit); i++)
        w_rls[ifit[i]]=1.0;
    }
  }
  
  /* Prepare reference frame */
  if (bPBC) {
    gpbc = gmx_rmpbc_init(&top.idef,ePBC,atoms->nr,box);
    gmx_rmpbc(gpbc,atoms->nr,box,xref);
  }
  if (bFit)
    reset_x(nfit,ifit,atoms->nr,NULL,xref,w_rls);

  snew(x,natoms);
  snew(xav,natoms);
  ndim=natoms*DIM;
  if (sqrt(GMX_LARGE_INT_MAX)<ndim) {
    gmx_fatal(FARGS,"Number of degrees of freedoms to large for matrix.\n");
  }
  snew(mat,ndim*ndim);

  fprintf(stderr,"Calculating the average structure ...\n");
  nframes0 = 0;
  nat=read_first_x(oenv,&status,trxfile,&t,&xread,box);
  if (nat != atoms->nr)
    fprintf(stderr,"\nWARNING: number of atoms in tpx (%d) and trajectory (%d) do not match\n",natoms,nat);
  do {
    nframes0++;
    /* calculate x: a fitted struture of the selected atoms */
    if (bPBC)
      gmx_rmpbc(gpbc,nat,box,xread);
    if (bFit) {
      reset_x(nfit,ifit,nat,NULL,xread,w_rls);
      do_fit(nat,w_rls,xref,xread);
    }
    for (i=0; i<natoms; i++)
      rvec_inc(xav[i],xread[index[i]]);
  } while (read_next_x(oenv,status,&t,nat,xread,box));
  close_trj(status);
  
  inv_nframes = 1.0/nframes0;
  for(i=0; i<natoms; i++)
    for(d=0; d<DIM; d++) {
      xav[i][d] *= inv_nframes;
      xread[index[i]][d] = xav[i][d];
    }
  write_sto_conf_indexed(opt2fn("-av",NFILE,fnm),"Average structure",
                         atoms,xread,NULL,epbcNONE,zerobox,natoms,index);
  sfree(xread);

  fprintf(stderr,"Constructing covariance matrix (%dx%d) ...\n",(int)ndim,(int)ndim);
  nframes=0;
  nat=read_first_x(oenv,&status,trxfile,&t,&xread,box);
  tstart = t;
  do {
    nframes++;
    tend = t;
    /* calculate x: a (fitted) structure of the selected atoms */
    if (bPBC)
      gmx_rmpbc(gpbc,nat,box,xread);
    if (bFit) {
      reset_x(nfit,ifit,nat,NULL,xread,w_rls);
      do_fit(nat,w_rls,xref,xread);
    }
    if (bRef)
      for (i=0; i<natoms; i++)
        rvec_sub(xread[index[i]],xref[index[i]],x[i]);
    else
      for (i=0; i<natoms; i++)
        rvec_sub(xread[index[i]],xav[i],x[i]);
    
    for (j=0; j<natoms; j++) {
      for (dj=0; dj<DIM; dj++) {
        k=ndim*(DIM*j+dj);
        xj=x[j][dj];
        for (i=j; i<natoms; i++) {
          l=k+DIM*i;
          for(d=0; d<DIM; d++)
            mat[l+d] += x[i][d]*xj;
        }
      }
    }
  } while (read_next_x(oenv,status,&t,nat,xread,box) && 
           (bRef || nframes < nframes0));
  close_trj(status);
  gmx_rmpbc_done(gpbc);

  fprintf(stderr,"Read %d frames\n",nframes);
  
  if (bRef) {
    /* copy the reference structure to the ouput array x */
    snew(xproj,natoms);
    for (i=0; i<natoms; i++)
      copy_rvec(xref[index[i]],xproj[i]);
  } else {
    xproj = xav;
  }

  /* correct the covariance matrix for the mass */
  inv_nframes = 1.0/nframes;
  for (j=0; j<natoms; j++) 
    for (dj=0; dj<DIM; dj++) 
      for (i=j; i<natoms; i++) { 
        k = ndim*(DIM*j+dj)+DIM*i;
        for (d=0; d<DIM; d++)
          mat[k+d] = mat[k+d]*inv_nframes*sqrtm[i]*sqrtm[j];
      }

  /* symmetrize the matrix */
  for (j=0; j<ndim; j++) 
    for (i=j; i<ndim; i++)
      mat[ndim*i+j]=mat[ndim*j+i];
  
  trace=0;
  for(i=0; i<ndim; i++)
    trace+=mat[i*ndim+i];
  fprintf(stderr,"\nTrace of the covariance matrix: %g (%snm^2)\n",
          trace,bM ? "u " : "");
  
  if (asciifile) {
    out = ffopen(asciifile,"w");
    for (j=0; j<ndim; j++) {
      for (i=0; i<ndim; i+=3)
        fprintf(out,"%g %g %g\n",
                mat[ndim*j+i],mat[ndim*j+i+1],mat[ndim*j+i+2]);
    }
    ffclose(out);
  }
  
  if (xpmfile) {
    min = 0;
    max = 0;
    snew(mat2,ndim);
    for (j=0; j<ndim; j++) {
      mat2[j] = &(mat[ndim*j]);
      for (i=0; i<=j; i++) {
        if (mat2[j][i] < min)
          min = mat2[j][i];
        if (mat2[j][j] > max)
          max = mat2[j][i];
      }
    }
    snew(axis,ndim);
    for(i=0; i<ndim; i++)
      axis[i] = i+1;
    rlo.r = 0; rlo.g = 0; rlo.b = 1;
    rmi.r = 1; rmi.g = 1; rmi.b = 1;
    rhi.r = 1; rhi.g = 0; rhi.b = 0;
    out = ffopen(xpmfile,"w");
    nlevels = 80;
    write_xpm3(out,0,"Covariance",bM ? "u nm^2" : "nm^2",
               "dim","dim",ndim,ndim,axis,axis,
               mat2,min,0.0,max,rlo,rmi,rhi,&nlevels);
    ffclose(out);
    sfree(axis);
    sfree(mat2);
  }

  if (xpmafile) {
    min = 0;
    max = 0;
    snew(mat2,ndim/DIM);
    for (i=0; i<ndim/DIM; i++)
      snew(mat2[i],ndim/DIM);
    for (j=0; j<ndim/DIM; j++) {
      for (i=0; i<=j; i++) {
        mat2[j][i] = 0;
        for(d=0; d<DIM; d++)
          mat2[j][i] += mat[ndim*(DIM*j+d)+DIM*i+d];
        if (mat2[j][i] < min)
          min = mat2[j][i];
        if (mat2[j][j] > max)
          max = mat2[j][i];
        mat2[i][j] = mat2[j][i];
      }
    }
    snew(axis,ndim/DIM);
    for(i=0; i<ndim/DIM; i++)
      axis[i] = i+1;
    rlo.r = 0; rlo.g = 0; rlo.b = 1;
    rmi.r = 1; rmi.g = 1; rmi.b = 1;
    rhi.r = 1; rhi.g = 0; rhi.b = 0;
    out = ffopen(xpmafile,"w");
    nlevels = 80;
    write_xpm3(out,0,"Covariance",bM ? "u nm^2" : "nm^2",
               "atom","atom",ndim/DIM,ndim/DIM,axis,axis,
               mat2,min,0.0,max,rlo,rmi,rhi,&nlevels);
    ffclose(out);
    sfree(axis);
    for (i=0; i<ndim/DIM; i++)
      sfree(mat2[i]);
    sfree(mat2);
  }


  /* call diagonalization routine */
  
  snew(eigenvalues,ndim);
  snew(eigenvectors,ndim*ndim);

  memcpy(eigenvectors,mat,ndim*ndim*sizeof(real));
  fprintf(stderr,"\nDiagonalizing ...\n");
  fflush(stderr);
  eigensolver(eigenvectors,ndim,0,ndim,eigenvalues,mat);
  sfree(eigenvectors);
  
  /* now write the output */

  sum=0;
  for(i=0; i<ndim; i++)
    sum+=eigenvalues[i];
  fprintf(stderr,"\nSum of the eigenvalues: %g (%snm^2)\n",
          sum,bM ? "u " : "");
  if (fabs(trace-sum)>0.01*trace)
    fprintf(stderr,"\nWARNING: eigenvalue sum deviates from the trace of the covariance matrix\n");
  
  fprintf(stderr,"\nWriting eigenvalues to %s\n",eigvalfile);

  sprintf(str,"(%snm\\S2\\N)",bM ? "u " : "");
  out=xvgropen(eigvalfile, 
               "Eigenvalues of the covariance matrix",
               "Eigenvector index",str,oenv);  
  for (i=0; (i<ndim); i++)
    fprintf (out,"%10d %g\n",(int)i+1,eigenvalues[ndim-1-i]);
  ffclose(out);  

  if (end==-1) {
    if (nframes-1 < ndim)
      end=nframes-1;
    else
      end=ndim;
  }
  if (bFit) {
    /* misuse lambda: 0/1 mass weighted analysis no/yes */
    if (nfit==natoms) {
      WriteXref = eWXR_YES;
      for(i=0; i<nfit; i++)
        copy_rvec(xref[ifit[i]],x[i]);
    } else
      WriteXref = eWXR_NO;
  } else {
    /* misuse lambda: -1 for no fit */
    WriteXref = eWXR_NOFIT;
  }

  write_eigenvectors(eigvecfile,natoms,mat,TRUE,1,end,
                     WriteXref,x,bDiffMass1,xproj,bM,eigenvalues);

  out = ffopen(logfile,"w");

  time(&now);
  gmx_ctime_r(&now,timebuf,STRLEN);
  fprintf(out,"Covariance analysis log, written %s\n",timebuf);
    
  fprintf(out,"Program: %s\n",argv[0]);
#ifdef GMX_NATIVE_WINDOWS
  pcwd=_getcwd(str,STRLEN);
#else
  pcwd=getcwd(str,STRLEN);
#endif
  if(NULL==pcwd)
  {
      gmx_fatal(FARGS,"Current working directory is undefined");
  }

  fprintf(out,"Working directory: %s\n\n",str);

  fprintf(out,"Read %d frames from %s (time %g to %g %s)\n",nframes,trxfile,
          output_env_conv_time(oenv,tstart),output_env_conv_time(oenv,tend),output_env_get_time_unit(oenv));
  if (bFit)
    fprintf(out,"Read reference structure for fit from %s\n",fitfile);
  if (ndxfile)
    fprintf(out,"Read index groups from %s\n",ndxfile);
  fprintf(out,"\n");

  fprintf(out,"Analysis group is '%s' (%d atoms)\n",ananame,natoms);
  if (bFit)
    fprintf(out,"Fit group is '%s' (%d atoms)\n",fitname,nfit);
  else
    fprintf(out,"No fit was used\n");
  fprintf(out,"Analysis is %smass weighted\n", bDiffMass2 ? "":"non-");
  if (bFit)
    fprintf(out,"Fit is %smass weighted\n", bDiffMass1 ? "":"non-");
  fprintf(out,"Diagonalized the %dx%d covariance matrix\n",(int)ndim,(int)ndim);
  fprintf(out,"Trace of the covariance matrix before diagonalizing: %g\n",
          trace);
  fprintf(out,"Trace of the covariance matrix after diagonalizing: %g\n\n",
          sum);

  fprintf(out,"Wrote %d eigenvalues to %s\n",(int)ndim,eigvalfile);
  if (WriteXref == eWXR_YES)
    fprintf(out,"Wrote reference structure to %s\n",eigvecfile);
  fprintf(out,"Wrote average structure to %s and %s\n",averfile,eigvecfile);
  fprintf(out,"Wrote eigenvectors %d to %d to %s\n",1,end,eigvecfile);

  ffclose(out);

  fprintf(stderr,"Wrote the log to %s\n",logfile);

  thanx(stderr);
  
  return 0;
}