cuiksamples2atoms.c

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#include "defines.h"
#include "filename.h"
#include "world.h"
 
#include <stdlib.h>
 
int main(int argc, char **arg)
{ 
  if (argc>1)
    {
      Tparameters parameters;
      Tworld world;
 
      Tfilename fparam;
      Tfilename fsamples;
      Tfilename fatoms;
 
      boolean nv;
      double *sample;
 
      char *fn;
      FILE *fs;
 
      unsigned int i,r;
      boolean end;
      int token;
 
      FILE *fout;
 
      /* Init parameters */
      CreateFileName(NULL,arg[1],NULL,PARAM_EXT,&fparam);      
      fprintf(stderr,"Reading parameters                : %s\n",GetFileFullName(&fparam));
 
      InitParametersFromFile(GetFileFullName(&fparam),&parameters);
 
      /* Read the problem file */
      InitWorldFromFile(&parameters,FALSE,TRUE,arg[1],&world);
 
      if (!IsMechanismInWorldAllSpheres(&world))
        Warning("The world is not sphere-only");
 
      /* Open the file from where to read the samples */
      r=(unsigned int)(GetParameter(CT_REPRESENTATION,&parameters));
      if (r==REP_JOINTS)
        CreateFileName(NULL,arg[1],NULL,JOINTS_EXT,&fsamples);
      else
        CreateFileName(NULL,arg[1],NULL,LINKS_EXT,&fsamples);
 
      fprintf(stderr,"Reading one sample from           : %s\n",GetFileFullName(&fsamples));
 
      fs=fopen(GetFileFullName(&fsamples),"r");
 
      if (!fs)
        Error("Could not open the file to read the samples");
 
      if (argc>2)
        fn=arg[2];
      else
        fn=arg[1];
 
      /* Open the file where to store the bio-information */
      CreateFileName(NULL,fn,NULL,ATOM_EXT,&fatoms);
      fprintf(stderr,"Writing atoms to                  : %s\n",GetFileFullName(&fatoms));
 
      /* Allocate space for the sample/dof */
      nv=GetWorldNumSystemVariables(&world);
      NEW(sample,nv,double);
 
      /* Read one sample from the file of samples */
      fout=fopen(GetFileFullName(&fatoms),"w");
      if (!fout)
        Error("Could not open the file to store the atom positions");
 
      end=FALSE;
      do {
        for(i=0;((!end)&&(i<nv));i++)
          {
            token=fscanf(fs,"%lf",&(sample[i]));
            if ((token==EOF)||(token==0))
              end=TRUE;
          }
        /* If the sample could be read correctly, save the atom positions */
        if (!end)
          WorldPrintAtoms(&parameters,fout,sample,&world);
      } while (!end);
 
      fclose(fout);
  
      /* Close the input file */
      fclose(fs);
 
      /* Release memeory */
      free(sample);
      DeleteWorld(&world);
      DeleteParameters(&parameters);
 
      DeleteFileName(&fparam);
      DeleteFileName(&fsamples); 
      DeleteFileName(&fatoms);    
    }
  else
    {
      fprintf(stderr,"Use:\n");
      fprintf(stderr,"  cuiksamples2atoms <problem_name> <out_name>\n");
      fprintf(stderr,"    <problem_name> the prefix to define the world,\n");
      fprintf(stderr,"        .params and .samples files.\n");
      fprintf(stderr,"    <out_name> [optional] The output atom file.\n");
      fprintf(stderr,"CAUTION: This only works for carefully defined worlds\n");
      fprintf(stderr,"         where the atoms are in the same order as in\n");
      fprintf(stderr,"         the PDB. This is NOT the case for automatically\n");
      fprintf(stderr,"         generated worlds (as those generated for protein loops)\n");
    }
 
  return(EXIT_SUCCESS);
}