cuikpdb2world.c

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#include "world.h"
#include "bioworld.h"
#include "parameters.h"
 
#include "defines.h"
#include "error.h"
#include "filename.h"
 
#include <stdlib.h>
 
int main(int argc, char **arg)
{
  TBioWorld bioWorld;      /* The description of the problem */
  Tparameters parameters;  /* Parameters  */
 
  Tfilename fparam;
  double *dof;
  unsigned int maxAtoms;
  
  if (argc>1)
    {
     
      /* Init parameters */
      CreateFileName(NULL,arg[1],NULL,PARAM_EXT,&fparam);
      fprintf(stderr,"Reading parameters from           : %s\n",GetFileFullName(&fparam));
      InitParametersFromFile(GetFileFullName(&fparam),&parameters);
 
      if (argc>2)
        maxAtoms=atoi(arg[2]);
      else
        maxAtoms=NO_UINT;
 
      /* Read the problem from file */
      InitBioWorld(&parameters,arg[1],maxAtoms,&dof,&bioWorld);
 
      /* Print the world information (a world) */
      PrintBioWorld(&parameters,arg[1],argc,arg,&bioWorld);
 
      /* Release allocated objects. */
      free(dof);
      DeleteParameters(&parameters);
      DeleteBioWorld(&bioWorld);
 
      DeleteFileName(&fparam);
    }
 else
   {
     fprintf(stderr,"  Wrong number of parameters.\n");
     fprintf(stderr,"  Use:\n");   
     fprintf(stderr,"      cuikpdb2world <problem filename>.pdb [maxAtoms]\n");
     fprintf(stderr,"  where <problem filename>.pdb contains the molecular information\n");
     fprintf(stderr,"        maxAtoms [optional] Maximum number of atoms in a rigid compound to be represented in a fancy way.\n");
     fprintf(stderr,"        Rigids clusters larger than this limit are represented using wireframe. The advantage is that\n");
     fprintf(stderr,"        wireframe is significantly faster when displaying conformations. The problems is that wireframe\n");
     fprintf(stderr,"        is not used when computing collisions. If not given all atoms are represented in a fancy way\n");
     fprintf(stderr,"  The extension (e.g., '.pdb') is required\n");
     fprintf(stderr,"  All the extensions managed by OpenBabel can be used\n");
   }
  return(EXIT_SUCCESS);
}