APBS
1.5
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A "class" which consists solely of macro definitions which are used by several other classes. More...
Files | |
file | vhal.h |
Contains generic macro definitions for APBS. | |
Macros | |
#define | APBS_TIMER_WALL_CLOCK 26 |
APBS total execution timer ID. | |
#define | APBS_TIMER_SETUP 27 |
APBS setup timer ID. | |
#define | APBS_TIMER_SOLVER 28 |
APBS solver timer ID. | |
#define | APBS_TIMER_ENERGY 29 |
APBS energy timer ID. | |
#define | APBS_TIMER_FORCE 30 |
APBS force timer ID. | |
#define | APBS_TIMER_TEMP1 31 |
APBS temp timer #1 ID. | |
#define | APBS_TIMER_TEMP2 32 |
APBS temp timer #2 ID. | |
#define | MAXMOL 5 |
The maximum number of molecules that can be involved in a single PBE calculation. | |
#define | MAXION 10 |
The maximum number of ion species that can be involved in a single PBE calculation. | |
#define | MAXFOCUS 5 |
The maximum number of times an MG calculation can be focused. | |
#define | VMGNLEV 4 |
Minimum number of levels in a multigrid calculations. | |
#define | VREDFRAC 0.25 |
Maximum reduction of grid spacing during a focusing calculation. | |
#define | VAPBS_NVS 4 |
Number of vertices per simplex (hard-coded to 3D) | |
#define | VAPBS_DIM 3 |
Our dimension. | |
#define | VAPBS_RIGHT 0 |
Face definition for a volume. More... | |
#define | VAPBS_FRONT 1 |
Face definition for a volume. More... | |
#define | VAPBS_UP 2 |
Face definition for a volume. More... | |
#define | VAPBS_LEFT 3 |
Face definition for a volume. More... | |
#define | VAPBS_BACK 4 |
Face definition for a volume. More... | |
#define | VAPBS_DOWN 5 |
Face definition for a volume. More... | |
#define | VPMGSMALL 1e-12 |
A small number used in Vpmg to decide if points are on/off grid-lines or non-zer0 (etc.) | |
#define | SINH_MIN -85.0 |
Used to set the min values acceptable for sinh chopping. | |
#define | SINH_MAX 85.0 |
Used to set the max values acceptable for sinh chopping. | |
#define | VF77_MANGLE(name, NAME) name |
Name-mangling macro for using FORTRAN functions in C code. | |
#define | VFLOOR(value) floor(value) |
Wrapped floor to fix floating point issues in the Intel compiler. More... | |
#define | VEMBED(rctag) |
Allows embedding of RCS ID tags in object files. More... | |
Typedefs | |
typedef enum eVhal_PBEType | Vhal_PBEType |
Declaration of the Vhal_PBEType type as the Vhal_PBEType enum. | |
typedef enum eVhal_IPKEYType | Vhal_IPKEYType |
Declaration of the Vhal_IPKEYType type as the Vhal_IPKEYType enum. | |
typedef enum eVhal_NONLINType | Vhal_NONLINType |
Declaration of the Vhal_NONLINType type as the Vhal_NONLINType enum. | |
typedef enum eVoutput_Format | Voutput_Format |
Declaration of the Voutput_Format type as the VOutput_Format enum. | |
typedef enum eVbcfl | Vbcfl |
Declare Vbcfl type. | |
typedef enum eVsurf_Meth | Vsurf_Meth |
Declaration of the Vsurf_Meth type as the Vsurf_Meth enum. | |
typedef enum eVchrg_Meth | Vchrg_Meth |
Declaration of the Vchrg_Meth type as the Vchrg_Meth enum. | |
typedef enum eVchrg_Src | Vchrg_Src |
Declaration of the Vchrg_Src type as the Vchrg_Meth enum. | |
typedef enum eVdata_Type | Vdata_Type |
Declaration of the Vdata_Type type as the Vdata_Type enum. | |
typedef enum eVdata_Format | Vdata_Format |
Declaration of the Vdata_Format type as the Vdata_Format enum. | |
Enumerations | |
enum | eVrc_Codes { VRC_WARNING =-1, VRC_FAILURE =0, VRC_SUCCESS =1 } |
Return code enumerations. More... | |
enum | eVsol_Meth { VSOL_CGMG, VSOL_Newton, VSOL_MG, VSOL_CG, VSOL_SOR, VSOL_RBGS, VSOL_WJ, VSOL_Richardson, VSOL_CGMGAqua, VSOL_NewtonAqua } |
Solution Method enumerations. More... | |
enum | eVsurf_Meth { VSM_MOL =0, VSM_MOLSMOOTH =1, VSM_SPLINE =2, VSM_SPLINE3 =3, VSM_SPLINE4 =4 } |
Types of molecular surface definitions. More... | |
enum | eVhal_PBEType { PBE_LPBE, PBE_NPBE, PBE_LRPBE, PBE_NRPBE, PBE_SMPBE } |
Version of PBE to solve. More... | |
enum | eVhal_IPKEYType { IPKEY_SMPBE = -2, IPKEY_LPBE, IPKEY_NPBE } |
Type of ipkey to use for MG methods. More... | |
enum | eVhal_NONLINType { NONLIN_LPBE = 0, NONLIN_NPBE, NONLIN_SMPBE, NONLIN_LPBEAQUA, NONLIN_NPBEAQUA } |
Type of nonlinear to use for MG methods. | |
enum | eVoutput_Format { OUTPUT_NULL, OUTPUT_FLAT } |
Output file format. More... | |
enum | eVbcfl { BCFL_ZERO =0, BCFL_SDH =1, BCFL_MDH =2, BCFL_UNUSED =3, BCFL_FOCUS =4, BCFL_MEM =5, BCFL_MAP =6 } |
Types of boundary conditions. More... | |
enum | eVchrg_Meth { VCM_TRIL =0, VCM_BSPL2 =1, VCM_BSPL4 =2 } |
Types of charge discretization methods. More... | |
enum | eVchrg_Src { VCM_CHARGE =0, VCM_PERMANENT =1, VCM_INDUCED =2, VCM_NLINDUCED =3 } |
Charge source. More... | |
enum | eVdata_Type { VDT_CHARGE, VDT_POT, VDT_ATOMPOT, VDT_SMOL, VDT_SSPL, VDT_VDW, VDT_IVDW, VDT_LAP, VDT_EDENS, VDT_NDENS, VDT_QDENS, VDT_DIELX, VDT_DIELY, VDT_DIELZ, VDT_KAPPA } |
Types of (scalar) data that can be written out of APBS. More... | |
enum | eVdata_Format { VDF_DX =0, VDF_UHBD =1, VDF_AVS =2, VDF_MCSF =3, VDF_GZ =4, VDF_FLAT =5, VDF_DXBIN =6 } |
Format of data for APBS I/O. More... | |
A "class" which consists solely of macro definitions which are used by several other classes.
#define VAPBS_BACK 4 |
#define VAPBS_DOWN 5 |
#define VAPBS_FRONT 1 |
#define VAPBS_LEFT 3 |
#define VAPBS_RIGHT 0 |
#define VAPBS_UP 2 |
#define VEMBED | ( | rctag | ) |
#define VFLOOR | ( | value | ) | floor(value) |
enum eVbcfl |
Types of boundary conditions.
enum eVchrg_Meth |
Types of charge discretization methods.
enum eVchrg_Src |
enum eVdata_Format |
enum eVdata_Type |
Types of (scalar) data that can be written out of APBS.
enum eVhal_IPKEYType |
enum eVhal_PBEType |
enum eVoutput_Format |
enum eVrc_Codes |
enum eVsol_Meth |
enum eVsurf_Meth |
Types of molecular surface definitions.