67#include "maloc/maloc.h"
75#define PBEPARM_MAXWRITE 20
202 char pbam_3dmapstem[VMAX_ARGLEN];
224VEXTERNC double PBEparm_getIonCharge(
225 PBEparm *thee, /**< PBEparm object */
308 char tok[VMAX_BUFSIZE],
enum ePBEparm_calcForce PBEparm_calcForce
Define ePBEparm_calcForce enumeration as PBEparm_calcForce.
ePBEparm_calcForce
Define force calculation enumeration.
ePBEparm_calcEnergy
Define energy calculation enumeration.
#define PBEPARM_MAXWRITE
Number of things that can be written out in a single calculation.
VEXTERNC void PBEparm_copy(PBEparm *thee, PBEparm *parm)
Copy PBEparm object into thee.
VEXTERNC void PBEparm_dtor(PBEparm **thee)
Object destructor.
enum ePBEparm_calcEnergy PBEparm_calcEnergy
Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.
VEXTERNC int PBEparm_check(PBEparm *thee)
Consistency check for parameter values stored in object.
VEXTERNC void PBEparm_dtor2(PBEparm *thee)
FORTRAN stub for object destructor.
VEXTERNC double PBEparm_getIonRadius(PBEparm *thee, int iion)
Get radius (A) of specified ion species.
VEXTERNC PBEparm * PBEparm_ctor()
Construct PBEparm object.
VEXTERNC int PBEparm_ctor2(PBEparm *thee)
FORTRAN stub to construct PBEparm object.
VEXTERNC double PBEparm_getIonConc(PBEparm *thee, int iion)
Get concentration (M) of specified ion species.
VEXTERNC int PBEparm_parseToken(PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
Parse a keyword from an input file.
enum eVdata_Format Vdata_Format
Declaration of the Vdata_Format type as the Vdata_Format enum.
enum eVsurf_Meth Vsurf_Meth
Declaration of the Vsurf_Meth type as the Vsurf_Meth enum.
enum eVbcfl Vbcfl
Declare Vbcfl type.
#define MAXION
The maximum number of ion species that can be involved in a single PBE calculation.
enum eVhal_PBEType Vhal_PBEType
Declaration of the Vhal_PBEType type as the Vhal_PBEType enum.
enum eVdata_Type Vdata_Type
Declaration of the Vdata_Type type as the Vdata_Type enum.
Parameter structure for PBE variables from input files.
PBEparm_calcEnergy calcenergy
char writematstem[VMAX_ARGLEN]
Vdata_Format writefmt[PBEPARM_MAXWRITE]
char writestem[PBEPARM_MAXWRITE][VMAX_ARGLEN]
Vdata_Type writetype[PBEPARM_MAXWRITE]
PBEparm_calcForce calcforce
Contains generic macro definitions for APBS.
Contains declarations for class Vstring.