pdbcoord.h

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/*
 * Copyright (C) 2004-2005 by David J. Hardy.  All rights reserved.
 */

#ifndef MDIO_PDBCOORD_H
#define MDIO_PDBCOORD_H

#include "adt/list.h"
#include "mdio/file.h"
#include "mdapi/mdtypes.h"

#ifdef __cplusplus
extern "C" {
#endif

  typedef struct mdio_Pdbcoord_t {
    mdio_File file;
    adt_List dvec;
    adt_List atom;
  } mdio_Pdbcoord;


  typedef struct mdio_Pdbatom_t {
    /*
     *                        definition                         columns
     */
    char record[8];  
    char serial[8];  
    char name[8];    
    char altLoc[4];  
    char resName[4]; 
    char chainID[4]; 
    char resSeq[8];  
    char iCode[4];   
    float occupancy; 
    float tempFactor;
    char segID[8];   
    char element[4]; 
    char charge[4];  
  } mdio_Pdbatom;


/* constructor and destructor */

  mdio_Pdbcoord *mdio_createPdbcoord(void);


  void mdio_destroyPdbcoord(mdio_Pdbcoord *);


/* reading file and obtaining data */

  int mdio_readPdbcoord(mdio_Pdbcoord *, const char *name, int n_expect);


  MD_Dvec *mdio_getPdbcoord(mdio_Pdbcoord *, int *nelems);


  mdio_Pdbatom *mdio_getAtomPdbcoord(mdio_Pdbcoord *, int *nelems);


/* providing data and writing files */

  int mdio_setPdbcoord(mdio_Pdbcoord *, MD_Dvec *dvec, int nelems);


  int mdio_setAtomPdbcoord(mdio_Pdbcoord *, mdio_Pdbatom *atom, int nelems);


  int mdio_writePdbcoord(mdio_Pdbcoord *, const char *name);


/* constructor and destructor for pre-allocated mdio_Pdbcoord object */

  int mdio_initializePdbcoord(mdio_Pdbcoord *);


  void mdio_cleanupPdbcoord(mdio_Pdbcoord *);

#ifdef __cplusplus
}
#endif

#endif /* MDIO_PDBCOORD_H */

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