Parameter which holds useful parameters for Poisson-boltzmann analytical method calculations.
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struct | sPBSAMparm |
| Parameter structure for PBSAM-specific variables from input files. More...
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#define | CHR_MAXLEN 1000 |
| Number of things that can be written out in a single calculation.
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Parameter which holds useful parameters for Poisson-boltzmann analytical method calculations.
◆ CHR_MAXLEN
Number of things that can be written out in a single calculation.
Definition at line 76 of file pbsamparm.h.
◆ 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.
◆ ePBSAMparm_CalcType
Calculation type.
Enumerator |
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PBSAMCT_AUTO | PBSAM-auto
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Definition at line 84 of file pbsamparm.h.
◆ PBSAMparm_check()
VEXTERNC Vrc_Codes PBSAMparm_check |
( |
PBSAMparm * | thee | ) |
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Consistency check for parameter values stored in object.
- Author
- Lisa Felberg
- Parameters
-
- Returns
- Success enumeration
Definition at line 110 of file pbsamparm.c.
◆ PBSAMparm_copy()
copy PBSAMparm object int thee.
- Author
- Parameters
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thee | PBSAMparm object to be copied into |
parm | PBSAMparm object. |
Definition at line 135 of file pbsamparm.c.
◆ PBSAMparm_ctor()
Construct PBSAMparm object.
- Author
- Lisa Felberg
- Parameters
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type | Type of PBSAM calculation |
- Returns
- Newly allocated and initialized PBSAMparm object
Definition at line 66 of file pbsamparm.c.
◆ PBSAMparm_ctor2()
FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
- Author
- Lisa Felberg
- Parameters
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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 |
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PBSAMparm ** | thee | ) |
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Object destructor.
- Author
- Lisa Felberg
- Parameters
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thee | Pointer to memory location of PBSAMparm object |
Definition at line 100 of file pbsamparm.c.
◆ PBSAMparm_dtor2()
VEXTERNC void PBSAMparm_dtor2 |
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PBSAMparm * | thee | ) |
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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, |
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Vio * | sock ) |
Find expansion files for each molecule and save them.
- Author
- Parameters
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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 |
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PBSAMparm * | thee, |
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Vio * | sock ) |
Find IMAT files for each molecule and save them.
- Author
- Parameters
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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, |
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Vio * | sock ) |
Find msms flag for if MSMS is to be run.
- Author
- Parameters
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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, |
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Vio * | sock ) |
Find vertex files for each molecule and save them.
- Author
- Parameters
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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 |
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PBSAMparm * | thee, |
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char | tok[VMAX_BUFSIZE], |
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Vio * | sock ) |
Parse an MG keyword from an input file.
- Author
- Lisa Felberg
- Parameters
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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, |
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Vio * | sock ) |
Find sphere tolerance for coarse-graining.
- Author
- Parameters
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thee | PBSAMparm object to be copied into |
sock | The stream from which parameter is taken |
Definition at line 232 of file pbsamparm.c.