param.h File Reference

Force field parameter file reader. More...

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

Go to the source code of this file.

Classes
struct	mdio_Param_t
	Force field parameter file reader class. More...
Typedefs
typedef mdio_Param_t	mdio_Param
	Force field parameter file reader class.
Functions
mdio_Param *	mdio_createParam (void)
	Constructor.
void	mdio_destroyParam (mdio_Param *)
	Destructor.
int	mdio_readParam (mdio_Param *, const char *name)
	Read force field parameter file.
MD_AtomPrm *	mdio_getAtomParam (mdio_Param *, int *nelems)
	Obtain array of atom parameters.
MD_BondPrm *	mdio_getBondParam (mdio_Param *, int *nelems)
	Obtain array of bond parameters.
MD_AnglePrm *	mdio_getAngleParam (mdio_Param *, int *nelems)
	Obtain array of angle parameters.
MD_TorsPrm *	mdio_getDihedParam (mdio_Param *, int *nelems)
	Obtain array of dihedral parameters.
MD_TorsPrm *	mdio_getImprParam (mdio_Param *, int *nelems)
	Obtain array of improper parameters.
MD_NbfixPrm *	mdio_getNbfixParam (mdio_Param *, int *nelems)
	Obtain array of NBfix parameters.
int	mdio_initializeParam (mdio_Param *)
	Alternative constructor.
void	mdio_cleanupParam (mdio_Param *)
	Alternative destructor.

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Detailed Description

Force field parameter file reader.

Author:

David J. Hardy

Date:

2003-2005

The mdio_Param class reads one or more X-Plor force field parameter files, storing the results into arrays of MDAPI force field parameter data types defined in mdtypes.h. These arrays are continued if subsequent parameter files are read.

The mdio_Param class is derived from mdio_File so that error handling is performed by simply typecasting (mdio_Param *) to a (mdio_File *).

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Typedef Documentation

typedef struct mdio_Param_t mdio_Param

Force field parameter file reader class. Members should be treated as private.

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Function Documentation

void mdio_cleanupParam (  mdio_Param *   )

Alternative destructor. Use to destroy a preallocated mdio_Param object (i.e. one constructed using mdio_initializeParam() ).

mdio_Param* mdio_createParam (  void   )

Constructor. Creates dynamically allocated force field parameter file reader object. Returns: Pointer to new object or NULL on failure.

void mdio_destroyParam (  mdio_Param *   )

Destructor. Frees dynamically allocated force field parameter file reader object after freeing the arrays of collected force field parameter data types. Note that the force field parameter arrays obtained do not persist beyond destruction of the mdio_Param object.

MD_AnglePrm* mdio_getAngleParam (  mdio_Param *  , int *  nelems )

Obtain array of angle parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The angle parameter array as a pointer.

MD_AtomPrm* mdio_getAtomParam (  mdio_Param *  , int *  nelems )

Obtain array of atom parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The atom parameter array as a pointer.

MD_BondPrm* mdio_getBondParam (  mdio_Param *  , int *  nelems )

Obtain array of bond parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The bond parameter array as a pointer.

MD_TorsPrm* mdio_getDihedParam (  mdio_Param *  , int *  nelems )

Obtain array of dihedral parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The dihedral parameter array as a pointer.

MD_TorsPrm* mdio_getImprParam (  mdio_Param *  , int *  nelems )

Obtain array of improper parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The improper parameter array as a pointer.

MD_NbfixPrm* mdio_getNbfixParam (  mdio_Param *  , int *  nelems )

Obtain array of NBfix parameters. Parameters: [out]  nelems  Length of array returned into indicated variable. Returns: The NBfix parameter array as a pointer. Note that the prm[] fields that index the MD_AtomPrm array are left undetermined until the call is made to mdio_indexParamTopo().

int mdio_initializeParam (  mdio_Param *   )

Alternative constructor. Use to construct a preallocated mdio_Param object. See mdio_createParam() for a description of expected arguments.

int mdio_readParam (  mdio_Param *  , const char *  name )

Read force field parameter file. Parameters: [in]  name  A nil-terminated string naming the force field parameter file. Opens the file, reads and parses each line of the file, and closes the file. Incrementally builds arrays storing the force field parameter data types. These arrays are continued if subsequent files are read. Returns: 0 on success, MDIO_ERROR on failure.

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