param.h

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

#ifndef MDIO_PARAM_H
#define MDIO_PARAM_H

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

#ifdef __cplusplus
extern "C" {
#endif

  /*
   * Set the "filetype" field to identify the type of parameter files.
   * Must permit param files of only a single type, because the
   * interpretation of PSF depends on the type of param files read.
   *
   * Specifically, X-Plor dihedral multiplicities are determined both by
   * how many terms are read from param file and the number of times that
   * a dihedral interaction is repeated in the PSF.  For example, a set of
   * dihedral parameters of multiplicity 3 may be read in from the param
   * file, but if a dihedral interaction using that set of parameters is
   * listed only once in the PSF, then that dihedral is treated as having
   * multiplicity 1, using just the first term read from the param file.
   *
   * For the first parameter file reading, X-Plor format is assumed.
   * If the first non-white char is '*', then MDIO_PARAM_CHARMM is
   * returned and an attempt is made to read as CHARMM parameter file.
   */
  enum { MDIO_PARAM_XPLOR = 1, MDIO_PARAM_CHARMM = 2 };


  typedef struct mdio_Param_t {
    mdio_File file;
    adt_List atomprm;
    adt_List bondprm;
    adt_List angleprm;
    adt_List dihedprm;
    adt_List imprprm;
    adt_List nbfixprm;
    adt_Table tokentable;
    char *token;
    char *buffer;
    int bufferlen;
    int tokenflags;
    char tokenfmt[32];
    char *startbuf;
    int filetype;
  } mdio_Param;


/* constructor and destructor */

  mdio_Param *mdio_createParam(void);


  void mdio_destroyParam(mdio_Param *);


/* reading parameter files and obtaining parsed data */

  int mdio_readParam(mdio_Param *, const char *name);


  MD_AtomPrm *mdio_getAtomParam(mdio_Param *, int *nelems);


  MD_BondPrm *mdio_getBondParam(mdio_Param *, int *nelems);


  MD_AnglePrm *mdio_getAngleParam(mdio_Param *, int *nelems);


  MD_TorsPrm *mdio_getDihedParam(mdio_Param *, int *nelems);


  MD_TorsPrm *mdio_getImprParam(mdio_Param *, int *nelems);


  MD_NbfixPrm *mdio_getNbfixParam(mdio_Param *, int *nelems);


/* constructor and destructor for preallocated mdio_Param object */

  int mdio_initializeParam(mdio_Param *);


  void mdio_cleanupParam(mdio_Param *);

#ifdef __cplusplus
}
#endif

#endif /* MDIO_PARAM_H */

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