src/tools/g_rama.c

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