|
#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 | 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 | MAX_HASH_DIM 75 |
|
#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.
|
|
#define | PRINT_FUNC __PRETTY_FUNCTION__ |
|
#define | OS_SEP_STR "/" |
|
#define | OS_SEP_CHAR '/' |
|
#define | ANNOUNCE_FUNCTION |
|
#define | WARN_UNTESTED |
|
#define | WARN_PARTTESTED |
|
#define | VCHANNELEDMESSAGE0(channel, msg) |
|
#define | VCHANNELEDMESSAGE1(channel, msg, arg0) |
|
#define | VCHANNELEDMESSAGE2(channel, msg, arg0, arg1) |
|
#define | VCHANNELEDMESSAGE3(channel, msg, arg0, arg1, arg2) |
|
#define | VMESSAGE0(msg) VCHANNELEDMESSAGE0(0, msg) |
|
#define | VMESSAGE1(msg, arg0) VCHANNELEDMESSAGE1(0, msg, arg0) |
|
#define | VMESSAGE2(msg, arg0, arg1) VCHANNELEDMESSAGE2(0, msg, arg0, arg1) |
|
#define | VMESSAGE3(msg, arg0, arg1, arg2) VCHANNELEDMESSAGE3(0, msg, arg0, arg1, arg2) |
|
#define | VERRMSG0(msg) VCHANNELEDMESSAGE0(2, msg) |
|
#define | VERRMSG1(msg, arg0) VCHANNELEDMESSAGE1(2, msg, arg0) |
|
#define | VERRMSG2(msg, arg0, arg1) VCHANNELEDMESSAGE2(2, msg, arg0, arg1) |
|
#define | VERRMSG3(msg, arg0, arg1, arg2) VCHANNELEDMESSAGE3(2, msg, arg0, arg1, arg2) |
|
#define | VASSERT_MSG0(cnd, msg) |
|
#define | VASSERT_MSG1(cnd, msg, arg) |
|
#define | VASSERT_MSG2(cnd, msg, arg0, arg1) |
|
#define | VWARN_MSG0(cnd, msg) |
|
#define | VWARN_MSG1(cnd, msg, arg0) |
|
#define | VWARN_MSG2(cnd, msg, arg0, arg1) |
|
#define | VABORT_MSG0(msg) |
|
#define | VABORT_MSG1(msg, arg) |
|
#define | VABORT_MSG2(msg, arg0, arg1) |
|
#define | PRINT_INT(expr) |
|
#define | PRINT_DBL(expr) |
|
#define | VMALLOC(vmem, n, type) ((type*)Vmem_malloc(vmem, n, sizeof(type))) |
|
#define | VFREE(vmem, n, type, ptr) (Vmem_free(vmem, n, sizeof(type), (void **)&(ptr))) |
|
#define | VFILL(vec, n, val) |
|
#define | VCOPY(srcvec, dstvec, i, n) |
|
#define | VAT(array, i) ((array)[(i) - 1]) |
|
#define | RAT(array, i) ((array) + i - 1) |
|
|
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. More...
|
|
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...
|
|
Contains generic macro definitions for APBS.
- Version
- $Id$
- Author
- Nathan A. Baker
- Attention
*
* APBS -- Adaptive Poisson-Boltzmann Solver
*
* Nathan A. Baker (nathan.baker@pnl.gov)
* Pacific Northwest National Laboratory
*
* Additional contributing authors listed in the code documentation.
*
* Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the Pacific Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific Northwest Division for the U.S. Department Energy. Portions Copyright (c) 2002-2010, Washington University in St. Louis. Portions Copyright (c) 2002-2010, Nathan A. Baker. Portions Copyright (c) 1999-2002, The Regents of the University of California. Portions Copyright (c) 1995, Michael Holst.
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* - Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
*
* - Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* - Neither the name of Washington University in St. Louis nor the names of its
* contributors may be used to endorse or promote products derived from this
* software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
* CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
* EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
* PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
* PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
* LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
* NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
*
Definition in file vhal.h.