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. | |
Defines | |
| #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. | |
| #define | MAX_SPHERE_PTS 50000 |
| Maximum number of points on a sphere. | |
| #define | VAPBS_FRONT 1 |
| Face definition for a volume. | |
| #define | VAPBS_UP 2 |
| Face definition for a volume. | |
| #define | VAPBS_LEFT 3 |
| Face definition for a volume. | |
| #define | VAPBS_BACK 4 |
| Face definition for a volume. | |
| #define | VAPBS_DOWN 5 |
| Face definition for a volume. | |
| #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. | |
| #define | VEMBED(rctag) |
| Allows embedding of RCS ID tags in object files. | |
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 } |
Format of data for APBS I/O. More... | |
A "class" which consists solely of macro definitions which are used by several other classes.
| #define MAX_SPHERE_PTS 50000 |
| #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.
1.7.2