APBS 3.0.0
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PBSAMparm class

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 PBSAMparmPBSAMparm_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

Declare PBSAMparm_CalcType type.

Definition at line 95 of file pbsamparm.h.

Enumeration Type Documentation

◆ 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
theePBSAMparm 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
theePBSAMparm object to be copied into
parmPBSAMparm 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
typeType 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
theeSpace for PBSAMparm object
typeType 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
theePointer 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
theePointer 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
theePBSAMparm object to be copied into
sockThe 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
theePBSAMparm object to be copied into
sockThe 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
theePBSAMparm object to be copied into
sockThe 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
theePBSAMparm object to be copied into
sockThe 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
theePBSAMparm object
tokToken to parse
sockStream 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
theePBSAMparm object to be copied into
sockThe stream from which parameter is taken

Definition at line 232 of file pbsamparm.c.