cuikpdb2sample.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;
 
      boolean nv;
      double *sample;
 
      unsigned int i,r;
 
      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 */
      InitBioWorld(&parameters,arg[1],NO_UINT,&sample,&bioWorld);
      nv=BioWorldConformationSize(&bioWorld);
 
      /* Open the file where to store the output sample */
      r=(unsigned int)(GetParameter(CT_REPRESENTATION,&parameters));
      if (r==REP_JOINTS)
        CreateFileName(NULL,arg[1],"_pdb",JOINTS_EXT,&fsamples);
      else
        CreateFileName(NULL,arg[1],"_pdb",LINKS_EXT,&fsamples);
      fprintf(stderr,"Writing sample to                 : %s\n",GetFileFullName(&fsamples));
 
      fout=fopen(GetFileFullName(&fsamples),"w");
      if (!fout)
        Error("Could not open the file to write the sample");
 
      /* Save the conformation */
      for(i=0;i<nv;i++)
        fprintf(fout,"%.16f ",sample[i]);
      fprintf(fout,"\n");
 
      /* Close the files */
      fclose(fout);
     
      /* Release memeory */
      free(sample);
 
      DeleteBioWorld(&bioWorld);
      DeleteParameters(&parameters);
 
      DeleteFileName(&fparam);
      DeleteFileName(&fsamples);  
    }
  else
    {
      fprintf(stderr,"  Wrong number of parameters.\n");
      fprintf(stderr,"  Use:\n");
      fprintf(stderr,"    cuikpdb2sample <problem_name>.pdb\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>_pdb.dof\n");
      fprintf(stderr,"  or in <proble_name>_pdb.sample depending on the representation used\n");
    }
 
  return(EXIT_SUCCESS);
}