src/tools/gmx_rama.c

   1 /*
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  38 #ifdef HAVE_CONFIG_H
  39 #include <config.h>
  40 #endif
  41
  42 #include <math.h>
  43 #include "sysstuff.h"
  44 #include <string.h>
  45 #include "typedefs.h"
  46 #include "smalloc.h"
  47 #include "macros.h"
  48 #include "vec.h"
  49 #include "xvgr.h"
  50 #include "physics.h"
  51 #include "pbc.h"
  52 #include "copyrite.h"
  53 #include "futil.h"
  54 #include "statutil.h"
  55 #include "index.h"
  56 #include "nrama.h"
  57 #include "gmx_ana.h"
  58
  59
  60 static void plot_rama(FILE *out,t_xrama *xr)
  61 {
  62   int i;
  63   real phi,psi;
  64
  65   for(i=0; (i<xr->npp); i++) {
  66     phi=xr->dih[xr->pp[i].iphi].ang*RAD2DEG;
  67     psi=xr->dih[xr->pp[i].ipsi].ang*RAD2DEG;
  68     fprintf(out,"%g  %g  %s\n",phi,psi,xr->pp[i].label);
  69   }
  70 }
  71
  72 int gmx_rama(int argc,char *argv[])
  73 {
  74   const char *desc[] = {
  75     "[TT]g_rama[tt] selects the [GRK]phi[grk]/[GRK]psi[grk] dihedral combinations from your topology file",
  76     "and computes these as a function of time.",
  77     "Using simple Unix tools such as [IT]grep[it] you can select out",
  78     "specific residues."
  79   };
  80
  81   FILE      *out;
  82   t_xrama   *xr;
  83   int       j;
  84   output_env_t oenv;
  85   t_filenm  fnm[] = {
  86     { efTRX, "-f", NULL,  ffREAD },
  87     { efTPX, NULL, NULL,  ffREAD },
  88     { efXVG, NULL, "rama",ffWRITE }
  89   };
  90 #define NFILE asize(fnm)
  91
  92   CopyRight(stderr,argv[0]);
  93   parse_common_args(&argc,argv,PCA_CAN_VIEW | PCA_CAN_TIME | PCA_BE_NICE,
  94                     NFILE,fnm,0,NULL,asize(desc),desc,0,NULL,&oenv);
  95
  96
  97   snew(xr,1);
  98   init_rama(oenv,ftp2fn(efTRX,NFILE,fnm),ftp2fn(efTPX,NFILE,fnm),xr,3);
  99
 100   out=xvgropen(ftp2fn(efXVG,NFILE,fnm),"Ramachandran Plot","Phi","Psi",oenv);
 101   xvgr_line_props(out,0,elNone,ecFrank,oenv);
 102   xvgr_view(out,0.2,0.2,0.8,0.8,oenv);
 103   xvgr_world(out,-180,-180,180,180,oenv);
 104   fprintf(out,"@    xaxis  tick on\n@    xaxis  tick major 60\n@    xaxis  tick minor 30\n");
 105   fprintf(out,"@    yaxis  tick on\n@    yaxis  tick major 60\n@    yaxis  tick minor 30\n");
 106   fprintf(out,"@ s0 symbol 2\n@ s0 symbol size 0.4\n@ s0 symbol fill 1\n");
 107
 108   j=0;
 109   do {
 110     plot_rama(out,xr);
 111     j++;
 112   } while (new_data(xr));
 113   fprintf(stderr,"\n");
 114   ffclose(out);
 115
 116   do_view(oenv,ftp2fn(efXVG,NFILE,fnm),NULL);
 117
 118   thanx(stderr);
 119
 120   return 0;
 121 }