cuiksample2pdb.c

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#include "defines.h"
#include "filename.h"
#include "bioworld.h"

#include <stdlib.h>

int main(int argc, char **arg)
{ 
  if (argc>1)
    {
      Tparameters parameters;
      TBioWorld bioWorld;

      Tfilename fparam;
      Tfilename fsamples;
      Tfilename fbio;

      boolean nv;
      double *sample;

      FILE *fs;
      char *fout;

      double *conf;
      unsigned int i,r;
      boolean end;
      int token;

      /* 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 */
      InitBioWorld(&parameters,arg[1],NO_UINT,&conf,&bioWorld);

      /* Open the file from where to read the samples */
      r=(unsigned int)(GetParameter(CT_REPRESENTATION,&parameters));
      if (r==REP_JOINTS)
        CreateFileName(NULL,arg[1],"_center",JOINTS_EXT,&fsamples);
      else
        CreateFileName(NULL,arg[1],"_center",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");
      
      /* Open the file where to store the bio-information */
      CreateFileName(NULL,arg[1],"_sample",PDB_EXT,&fbio);
      fout=GetFileFullName(&fbio);
      fprintf(stderr,"Writing bio-info to               : %s\n",fout);

      /* Allocate space for the sample and dof */
      nv=BioWorldConformationSize(&bioWorld);
      NEW(sample,nv,double);

      /* Read one sample from the file of samples */
      end=FALSE;
      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, use the sample to define a pdb 
         and write it to a file */
      if (!end)
        SaveBioWorldBioInfo(&parameters,fout,FALSE,sample,&bioWorld);

      /* Close the input file */
      fclose(fs);

      /* Release memeory */
      free(sample);
      free(conf);
 
      DeleteBioWorld(&bioWorld);
      DeleteParameters(&parameters);

      DeleteFileName(&fparam);
      DeleteFileName(&fbio);
      DeleteFileName(&fsamples);    
    }
  else
    {
      fprintf(stderr,"  Wrong number of parameters.\n");
      fprintf(stderr,"  Use:\n");
      fprintf(stderr,"    cuiksample2pdb <problem_name>\n");
      fprintf(stderr,"  where:\n");
      fprintf(stderr,"    <problem_name>.pdb the prefix to define the bio-info.\n");
      fprintf(stderr,"  The extension (e.g., '.pdb') is required\n");
      fprintf(stderr,"  All the extensions managed by OpenBabel can be used\n");
      fprintf(stderr,"  The output is stored in <proble_name>_sample.pdb\n");
    }
 
  return(EXIT_SUCCESS);
}