topo.h

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

#ifndef MDIO_TOPO_H
#define MDIO_TOPO_H

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

#ifdef __cplusplus
extern "C" {
#endif

  typedef struct mdio_Topo_t {
    mdio_File file;
    adt_Array atom;
    adt_Array bond;
    adt_Array angle;
    adt_Array dihed;
    adt_Array impr;
    adt_Array excl;
    adt_List dihed_mult;
    adt_List impr_mult;
    char *buffer;
    int bufferlen;
  } mdio_Topo;


/* constructor and destructor */

  mdio_Topo *mdio_createTopo(void);


  void mdio_destroyTopo(mdio_Topo *);


/* reading parameter files, indexing params, obtaining parsed data */

  int mdio_readTopo(mdio_Topo *, const char *name);


  int mdio_indexParamTopo(mdio_Topo *, mdio_Param *p);


  MD_Atom *mdio_getAtomTopo(mdio_Topo *, int *nelems);


  MD_Bond *mdio_getBondTopo(mdio_Topo *, int *nelems);


  MD_Angle *mdio_getAngleTopo(mdio_Topo *, int *nelems);


  MD_Tors *mdio_getDihedTopo(mdio_Topo *, int *nelems);


  MD_Tors *mdio_getImprTopo(mdio_Topo *, int *nelems);


  MD_Excl *mdio_getExclTopo(mdio_Topo *, int *nelems);


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

  int mdio_initializeTopo(mdio_Topo *);


  void mdio_cleanupTopo(mdio_Topo *);

#ifdef __cplusplus
}
#endif

#endif /* MDIO_TOPO_H */

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