Parallel vs. sequentiual code: I get binary identical result (apart from comment...

[gromacs/qmmm-gamess-us.git] / src / tools / gmx_h2order.c

/*
 * 
 *                This source code is part of
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 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
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 * check out http://www.gromacs.org for more information.

 * This program is free software; you can redistribute it and/or
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#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <math.h>

#include "sysstuff.h"
#include "string.h"
#include "typedefs.h"
#include "smalloc.h"
#include "macros.h"
#include "princ.h"
#include "rmpbc.h"
#include "vec.h"
#include "xvgr.h"
#include "pbc.h"
#include "copyrite.h"
#include "futil.h"
#include "statutil.h"
#include "index.h"
#include "gmx_ana.h"


/****************************************************************************/
/* This program calculates the ordering of water molecules across a box, as */
/* function of the z-coordinate. This implies averaging over slices and over*/
/* time. Output is the average cos of the angle of the dipole with the      */
/* normal, per slice.                                                       */
/* In addition, it calculates the average dipole moment itself in three     */
/* directions.                                                              */
/****************************************************************************/

void calc_h2order(const char *fn, atom_id index[], int ngx, rvec **slDipole,
                  real **slOrder, real *slWidth, int *nslices, 
                  t_topology *top, int ePBC,
                  int axis, bool bMicel, atom_id micel[], int nmic,
                  const output_env_t oenv)
{
  rvec *x0,              /* coordinates with pbc */
       dipole,           /* dipole moment due to one molecules */
       normal,
       com;              /* center of mass of micel, with bMicel */
  rvec *dip;             /* sum of dipoles, unnormalized */
  matrix box;            /* box (3x3) */
  int   status;
  real  t,               /* time from trajectory */
       *sum,             /* sum of all cosines of dipoles, per slice */
       *frame;           /* order over one frame */
  int natoms,            /* nr. atoms in trj */
      i,j,teller = 0,
      slice=0,           /* current slice number */
      *count;            /* nr. of atoms in one slice */

  if ((natoms = read_first_x(oenv,&status,fn,&t,&x0,box)) == 0)
    gmx_fatal(FARGS,"Could not read coordinates from statusfile\n");

  if (! *nslices)
    *nslices = (int)(box[axis][axis] * 10); /* default value */


  switch(axis)
  {
  case 0:
    normal[0] = 1; normal[1] = 0; normal[2] = 0;
    break;
  case 1:
    normal[0] = 0; normal[1] = 1; normal[2] = 0;
    break;
  case 2:
    normal[0] = 0; normal[1] = 0; normal[2] = 1;
    break;
  default:
      gmx_fatal(FARGS,"No valid value for -axis-. Exiting.\n");
      /* make compiler happy */
      normal[0] = 1; normal[1] = 0; normal[2] = 0;
  }

  clear_rvec(dipole);
  snew(count, *nslices);
  snew(sum, *nslices);
  snew(dip, *nslices);
  snew(frame, *nslices);

  *slWidth = box[axis][axis]/(*nslices);
  fprintf(stderr,"Box divided in %d slices. Initial width of slice: %f\n",
          *nslices, *slWidth);

  teller = 0; 

  /*********** Start processing trajectory ***********/
  do 
  {
    *slWidth = box[axis][axis]/(*nslices);
    teller++;
    
    rm_pbc(&(top->idef),ePBC,top->atoms.nr,box,x0,x0);

    if (bMicel)
      calc_xcm(x0, nmic, micel, top->atoms.atom, com, FALSE);
    
    for (i = 0; i < ngx/3; i++)
    {
      /* put all waters in box */
      for (j = 0; j < DIM; j++)
      {
        if (x0[index[3*i]][j] < 0)
        {
          x0[index[3*i]][j] += box[j][j];
          x0[index[3*i+1]][j] += box[j][j];
          x0[index[3*i+2]][j] += box[j][j];
        }
        if (x0[index[3*i]][j] > box[j][j])
        {
          x0[index[3*i]][j] -= box[j][j];
          x0[index[3*i+1]][j] -= box[j][j];
          x0[index[3*i+2]][j] -= box[j][j];
        }
      }
   
      for (j = 0; j < DIM; j++)
        dipole[j] = 
          x0[index[3*i]][j] * top->atoms.atom[index[3*i]].q +
          x0[index[3*i+1]][j] * top->atoms.atom[index[3*i+1]].q +
          x0[index[3*i+2]][j] * top->atoms.atom[index[3*i+2]].q;

      /* now we have a dipole vector. Might as well safe it. Then the 
         rest depends on whether we're dealing with
         a flat or a spherical interface.
       */
      
      if (bMicel)
      { /* this is for spherical interfaces */
        rvec_sub(com, x0[index[3*i]], normal); /* vector from Oxygen to COM */
        slice = norm(normal)/(*slWidth);         /* spherical slice           */

        sum[slice] += iprod(dipole, normal) / (norm(dipole) * norm(normal));
        frame[slice] += iprod(dipole, normal) / (norm(dipole) * norm(normal));
        count[slice]++;

      } else { 
        /* this is for flat interfaces      */

        /* determine which slice atom is in */
        slice = (x0[index[3*i]][axis] / (*slWidth)); 
        if (slice < 0 || slice >= *nslices)
        {
          fprintf(stderr,"Coordinate: %f ",x0[index[3*i]][axis]);
          fprintf(stderr,"HELP PANIC! slice = %d, OUT OF RANGE!\n",slice);
        }
        else
        {
          rvec_add(dipole, dip[slice], dip[slice]);
          /* Add dipole to total. mag[slice] is total dipole in axis direction */
          sum[slice] += iprod(dipole,normal)/norm(dipole);
          frame[slice] += iprod(dipole,normal)/norm(dipole);
          /* increase count for that slice */
          count[slice]++;
        }
      }
    }

  } while (read_next_x(oenv,status,&t,natoms,x0,box));
  /*********** done with status file **********/
 
  fprintf(stderr,"\nRead trajectory. Printing parameters to file\n");

  for (i = 0; i < *nslices; i++)  /* average over frames */
  {
    fprintf(stderr,"%d waters in slice %d\n",count[i],i);
    if (count[i] > 0)   /* divide by number of molecules in each slice */
      {
        sum[i] = sum[i] / count[i]; 
        dip[i][XX] = dip[i][XX] / count[i];
        dip[i][YY] = dip[i][YY] / count[i];
        dip[i][ZZ] = dip[i][ZZ] / count[i];
      }
    else 
      fprintf(stderr,"No water in slice %d\n",i);
  }

  *slOrder = sum;  /* copy a pointer, I hope */
  *slDipole = dip; 
  sfree(x0);  /* free memory used by coordinate arrays */
}

void h2order_plot(rvec dipole[], real order[], const char *afile, 
                  int nslices, real slWidth, const output_env_t oenv)
{
  FILE       *ord;                /* xvgr files with order parameters  */
  int        slice;               /* loop index     */
  char       buf[256];            /* for xvgr title */
  real       factor;              /* conversion to Debye from electron*nm */

  /*  factor = 1e-9*1.60217733e-19/3.336e-30 */
  factor = 1.60217733/3.336e-2; 
  fprintf(stderr,"%d slices\n",nslices);
  sprintf(buf,"Water orientation with respect to normal");
  ord = xvgropen(afile,buf,
                 "box (nm)","mu_x, mu_y, mu_z (D), cosine with normal",oenv);
 
  for (slice = 0; slice < nslices; slice++)
    fprintf(ord,"%8.3f %8.3f %8.3f %8.3f %e\n", slWidth*slice, 
            factor*dipole[slice][XX], factor*dipole[slice][YY], 
            factor*dipole[slice][ZZ], order[slice]);
  
  ffclose(ord);
}

int gmx_h2order(int argc,char *argv[])
{
  const char *desc[] = {
    "Compute the orientation of water molecules with respect to the normal",
    "of the box. The program determines the average cosine of the angle",
    "between de dipole moment of water and an axis of the box. The box is",
    "divided in slices and the average orientation per slice is printed.",
    "Each water molecule is assigned to a slice, per time frame, based on the",
    "position of the oxygen. When -nm  is used the angle between the water",
    "dipole and the axis from the center of mass to the oxygen is calculated",
    "instead of the angle between the dipole and a box axis."
  };
  static int  axis = 2;                       /* normal to memb. default z  */
  static const char *axtitle="Z"; 
  static int  nslices = 0;                    /* nr of slices defined       */
  t_pargs pa[] = {
    { "-d",   FALSE, etSTR, {&axtitle}, 
      "Take the normal on the membrane in direction X, Y or Z." },
    { "-sl",  FALSE, etINT, {&nslices},
      "Calculate order parameter as function of boxlength, dividing the box"
      " in #nr slices."}
  };
  const char *bugs[] = {
    "The program assigns whole water molecules to a slice, based on the first"
    "atom of three in the index file group. It assumes an order O,H,H."
    "Name is not important, but the order is. If this demand is not met,"
    "assigning molecules to slices is different."
  };

  output_env_t oenv;
  real      *slOrder,                       /* av. cosine, per slice      */
            slWidth = 0.0;                  /* width of a slice           */
  rvec      *slDipole;                      
  char      *grpname,                       /* groupnames                 */
            *micname;
  int       ngx,                            /* nr. of atomsin sol group   */
            nmic;                           /* nr. of atoms in micelle    */
  t_topology *top;                          /* topology                   */ 
  int       ePBC;
  atom_id    *index,                        /* indices for solvent group  */
             *micelle;
  bool       bMicel =  FALSE;               /* think we're a micel        */
  t_filenm  fnm[] = {                       /* files for g_order          */
    { efTRX, "-f", NULL,  ffREAD },         /* trajectory file            */
    { efNDX, NULL, NULL,  ffREAD },         /* index file                 */
    { efNDX, "-nm", NULL, ffOPTRD },        /* index with micelle atoms   */
    { efTPX, NULL, NULL,  ffREAD },         /* topology file              */
    { efXVG,"-o",  "order", ffWRITE },      /* xvgr output file           */
  };

#define NFILE asize(fnm)

  CopyRight(stderr,argv[0]);
  parse_common_args(&argc, argv, 
                    PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE, NFILE,
                    fnm, asize(pa),pa,asize(desc),desc,asize(bugs),bugs,&oenv);
  bMicel = opt2bSet("-nm",NFILE,fnm);

  top = read_top(ftp2fn(efTPX,NFILE,fnm),&ePBC);   /* read topology file */

  rd_index(ftp2fn(efNDX,NFILE,fnm),1,&ngx,&index,&grpname); 
  
  if (bMicel)
    rd_index(opt2fn("-nm",NFILE,fnm), 1, &nmic, &micelle, &micname);

  calc_h2order(ftp2fn(efTRX,NFILE,fnm), index, ngx, &slDipole, &slOrder, 
               &slWidth, &nslices, top, ePBC, axis, bMicel, micelle, nmic,
               oenv); 

  h2order_plot(slDipole, slOrder, opt2fn("-o",NFILE,fnm), nslices, 
               slWidth, oenv);

  do_view(oenv,opt2fn("-o",NFILE,fnm),"-nxy");      /* view xvgr file */
  thanx(stderr);
  
  return 0;
}