Parameter which holds useful parameters for Poisson-boltzmann analytical method calculations. More...

Files
file	pbsamparm.c
	Class PBSAMparm methods.
file	pbsamparm.h
	Contains declarations for class PBSAMparm.

Data Structures
struct	sPBSAMparm
	Parameter structure for PBSAM-specific variables from input files. More...

Macros
#define	CHR_MAXLEN 1000
	Number of things that can be written out in a single calculation.

Typedefs
typedef enum ePBSAMparm_CalcType	PBSAMparm_CalcType
	Declare PBSAMparm_CalcType type.
typedef struct sPBSAMparm	PBSAMparm
	Parameter structure for PBSAM-specific variables from input files.

Enumerations
enum	ePBSAMparm_CalcType { PBSAMCT_AUTO =1 }
	Calculation type. More...

Functions
VEXTERNC PBSAMparm *	PBSAMparm_ctor (PBSAMparm_CalcType type)
	Construct PBSAMparm object.
VEXTERNC Vrc_Codes	PBSAMparm_ctor2 (PBSAMparm *thee, PBSAMparm_CalcType type)
	FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
VEXTERNC void	PBSAMparm_dtor (PBSAMparm **thee)
	Object destructor.
VEXTERNC void	PBSAMparm_dtor2 (PBSAMparm *thee)
	FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
VEXTERNC Vrc_Codes	PBSAMparm_check (PBSAMparm *thee)
	Consistency check for parameter values stored in object.
VEXTERNC Vrc_Codes	PBSAMparm_parseToken (PBSAMparm thee, char tok[VMAX_BUFSIZE], Vio sock)
	Parse an MG keyword from an input file.
VEXTERNC void	PBSAMparm_copy (PBSAMparm thee, PBSAMparm parm)
	copy PBSAMparm object int thee.
VPRIVATE Vrc_Codes	PBSAMparm_parseTolsp (PBSAMparm thee, Vio sock)
	Find sphere tolerance for coarse-graining.
VPRIVATE Vrc_Codes	PBSAMparm_parseSurf (PBSAMparm thee, Vio sock)
	Find vertex files for each molecule and save them.
VPRIVATE Vrc_Codes	PBSAMparm_parseImat (PBSAMparm thee, Vio sock)
	Find IMAT files for each molecule and save them.
VPRIVATE Vrc_Codes	PBSAMparm_parseExp (PBSAMparm thee, Vio sock)
	Find expansion files for each molecule and save them.
VPRIVATE Vrc_Codes	PBSAMparm_parseMSMS (PBSAMparm thee, Vio sock)
	Find msms flag for if MSMS is to be run.

Detailed Description

Parameter which holds useful parameters for Poisson-boltzmann analytical method calculations.

Macro Definition Documentation

◆ CHR_MAXLEN

#define CHR_MAXLEN 1000

Number of things that can be written out in a single calculation.

Definition at line 76 of file pbsamparm.h.

Typedef Documentation

◆ PBSAMparm

typedef struct sPBSAMparm PBSAMparm

Parameter structure for PBSAM-specific variables from input files.

Author: Lisa Felberg

Note: If you add/delete/change something in this class, the member functions – especially PBSAMparm_copy – must be modified accordingly

◆ PBSAMparm_CalcType

typedef enum ePBSAMparm_CalcType PBSAMparm_CalcType

Declare PBSAMparm_CalcType type.

Definition at line 95 of file pbsamparm.h.

Enumeration Type Documentation

◆ ePBSAMparm_CalcType

enum ePBSAMparm_CalcType

Calculation type.

Enumerator
PBSAMCT_AUTO	PBSAM-auto

Definition at line 84 of file pbsamparm.h.

Function Documentation

◆ PBSAMparm_check()

VEXTERNC Vrc_Codes PBSAMparm_check ( PBSAMparm * thee )

Consistency check for parameter values stored in object.

Author: Lisa Felberg

Parameters

thee	PBSAMparm object

Returns: Success enumeration

Definition at line 110 of file pbsamparm.c.

◆ PBSAMparm_copy()

VEXTERNC void PBSAMparm_copy	(	PBSAMparm *	thee,
		PBSAMparm *	parm )

copy PBSAMparm object int thee.

Author

Parameters

thee	PBSAMparm object to be copied into
parm	PBSAMparm object.

Definition at line 135 of file pbsamparm.c.

◆ PBSAMparm_ctor()

VEXTERNC PBSAMparm * PBSAMparm_ctor ( PBSAMparm_CalcType type )

Construct PBSAMparm object.

Author: Lisa Felberg

Parameters

type	Type of PBSAM calculation

Returns: Newly allocated and initialized PBSAMparm object

Definition at line 66 of file pbsamparm.c.

◆ PBSAMparm_ctor2()

VEXTERNC Vrc_Codes PBSAMparm_ctor2	(	PBSAMparm *	thee,
		PBSAMparm_CalcType	type )

FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!

Author: Lisa Felberg

Parameters

thee	Space for PBSAMparm object
type	Type of MG calculation

Returns: Success enumeration

Definition at line 77 of file pbsamparm.c.

◆ PBSAMparm_dtor()

VEXTERNC void PBSAMparm_dtor ( PBSAMparm ** thee )

Object destructor.

Author: Lisa Felberg

Parameters

thee	Pointer to memory location of PBSAMparm object

Definition at line 100 of file pbsamparm.c.

◆ PBSAMparm_dtor2()

VEXTERNC void PBSAMparm_dtor2 ( PBSAMparm * thee )

FORTRAN stub for object destructor ?????????!!!!!!!!!!!!

Author: Lisa Felberg

Parameters

thee	Pointer to PBSAMparm object

Definition at line 108 of file pbsamparm.c.

◆ PBSAMparm_parseExp()

VPRIVATE Vrc_Codes PBSAMparm_parseExp	(	PBSAMparm *	thee,
		Vio *	sock )

Find expansion files for each molecule and save them.

Author

Parameters

thee	PBSAMparm object to be copied into
sock	The stream from which parameter is taken

Definition at line 218 of file pbsamparm.c.

◆ PBSAMparm_parseImat()

VPRIVATE Vrc_Codes PBSAMparm_parseImat	(	PBSAMparm *	thee,
		Vio *	sock )

Find IMAT files for each molecule and save them.

Author

Parameters

thee	PBSAMparm object to be copied into
sock	The stream from which parameter is taken

Definition at line 203 of file pbsamparm.c.

◆ PBSAMparm_parseMSMS()

VPRIVATE Vrc_Codes PBSAMparm_parseMSMS	(	PBSAMparm *	thee,
		Vio *	sock )

Find msms flag for if MSMS is to be run.

Author

Parameters

thee	PBSAMparm object to be copied into
sock	The stream from which parameter is taken

Definition at line 182 of file pbsamparm.c.

◆ PBSAMparm_parseSurf()

VPRIVATE Vrc_Codes PBSAMparm_parseSurf	(	PBSAMparm *	thee,
		Vio *	sock )

Find vertex files for each molecule and save them.

Author

Parameters

thee	PBSAMparm object to be copied into
sock	The stream from which parameter is taken

Definition at line 166 of file pbsamparm.c.

◆ PBSAMparm_parseToken()

VEXTERNC Vrc_Codes PBSAMparm_parseToken	(	PBSAMparm *	thee,
		char	tok[VMAX_BUFSIZE],
		Vio *	sock )

Parse an MG keyword from an input file.

Author: Lisa Felberg

Parameters

thee	PBSAMparm object
tok	Token to parse
sock	Stream for more tokens

Returns: Success enumeration (1 if matched and assigned; -1 if matched, but there's some sort of error (i.e., too few args); 0 if not matched)

Definition at line 252 of file pbsamparm.c.

◆ PBSAMparm_parseTolsp()

VPRIVATE Vrc_Codes PBSAMparm_parseTolsp	(	PBSAMparm *	thee,
		Vio *	sock )

Find sphere tolerance for coarse-graining.

Author

Parameters

thee	PBSAMparm object to be copied into
sock	The stream from which parameter is taken

Definition at line 232 of file pbsamparm.c.

Files

Data Structures

Macros

Typedefs

Enumerations

Functions

Detailed Description

Macro Definition Documentation

◆ CHR_MAXLEN

Typedef Documentation

◆ PBSAMparm

◆ PBSAMparm_CalcType

Enumeration Type Documentation

◆ ePBSAMparm_CalcType

Function Documentation

◆ PBSAMparm_check()

◆ PBSAMparm_copy()

◆ PBSAMparm_ctor()

◆ PBSAMparm_ctor2()

◆ PBSAMparm_dtor()

◆ PBSAMparm_dtor2()

◆ PBSAMparm_parseExp()

◆ PBSAMparm_parseImat()

◆ PBSAMparm_parseMSMS()

◆ PBSAMparm_parseSurf()

◆ PBSAMparm_parseToken()

◆ PBSAMparm_parseTolsp()