src/tools/gmx_rama.c

   1 /*
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   9  *                        VERSION 3.2.0
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  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
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  15  * This program is free software; you can redistribute it and/or
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  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <math.h>
  40 #include "sysstuff.h"
  41 #include "string.h"
  42 #include "typedefs.h"
  43 #include "smalloc.h"
  44 #include "macros.h"
  45 #include "vec.h"
  46 #include "xvgr.h"
  47 #include "physics.h"
  48 #include "pbc.h"
  49 #include "copyrite.h"
  50 #include "futil.h"
  51 #include "statutil.h"
  52 #include "index.h"
  53 #include "nrama.h"
  54 #include "gmx_ana.h"
  55
  56
  57 static void plot_rama(FILE *out,t_xrama *xr)
  58 {
  59   int i;
  60   real phi,psi;
  61
  62   for(i=0; (i<xr->npp); i++) {
  63     phi=xr->dih[xr->pp[i].iphi].ang*RAD2DEG;
  64     psi=xr->dih[xr->pp[i].ipsi].ang*RAD2DEG;
  65     fprintf(out,"%g  %g  %s\n",phi,psi,xr->pp[i].label);
  66   }
  67 }
  68
  69 int gmx_rama(int argc,char *argv[])
  70 {
  71   const char *desc[] = {
  72     "g_rama selects the Phi/Psi dihedral combinations from your topology file",
  73     "and computes these as a function of time.",
  74     "Using simple Unix tools such as [IT]grep[it] you can select out",
  75     "specific residues."
  76   };
  77
  78   FILE      *out;
  79   t_xrama   *xr;
  80   int       j;
  81   output_env_t oenv;
  82   t_filenm  fnm[] = {
  83     { efTRX, "-f", NULL,  ffREAD },
  84     { efTPX, NULL, NULL,  ffREAD },
  85     { efXVG, NULL, "rama",ffWRITE }
  86   };
  87 #define NFILE asize(fnm)
  88
  89   CopyRight(stderr,argv[0]);
  90   parse_common_args(&argc,argv,PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
  91                     NFILE,fnm,0,NULL,asize(desc),desc,0,NULL,&oenv);
  92
  93
  94   snew(xr,1);
  95   init_rama(oenv,ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPX,NFILE,fnm),xr,3);
  96
  97   out=xvgropen(ftp2fn(efXVG,NFILE,fnm),"Ramachandran Plot","Phi","Psi",oenv);
  98   xvgr_line_props(out,0,elNone,ecFrank,oenv);
  99   xvgr_view(out,0.2,0.2,0.8,0.8,oenv);
 100   xvgr_world(out,-180,-180,180,180,oenv);
 101   fprintf(out,"@    xaxis  tick on\n@    xaxis  tick major 60\n@    xaxis  tick minor 30\n");
 102   fprintf(out,"@    yaxis  tick on\n@    yaxis  tick major 60\n@    yaxis  tick minor 30\n");
 103   fprintf(out,"@ s0 symbol 2\n@ s0 symbol size 0.4\n@ s0 symbol fill 1\n");
 104
 105   j=0;
 106   do {
 107     plot_rama(out,xr);
 108     j++;
 109   } while (new_data(xr));
 110   fprintf(stderr,"\n");
 111   ffclose(out);
 112
 113   do_view(oenv,ftp2fn(efXVG,NFILE,fnm),NULL);
 114
 115   thanx(stderr);
 116
 117   return 0;
 118 }