vhal.h File Reference

Contains generic macro definitions for APBS. More...

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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	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	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 eVsurf_Meth	Vsurf_Meth
	Declaration of the Vsurf_Meth type as the Vsurf_Meth enum.
typedef enum eVhal_PBEType	Vhal_PBEType
	Declaration of the Vhal_PBEType type as the Vhal_PBEType enum.
typedef enum eVbcfl	Vbcfl
	Declare Vbcfl type.
typedef enum eVchrg_Meth	Vchrg_Meth
	Declaration of the Vchrg_Meth 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	eVsurf_Meth {   VSM_MOL = 0,   VSM_MOLSMOOTH = 1,   VSM_SPLINE = 2 }
	Types of molecular surface definitions. More...
enum	eVhal_PBEType {   PBE_LPBE,   PBE_NPBE,   PBE_LRPBE,   PBE_NRPBE }
	Version of PBE to solve. More...
enum	eVbcfl {   BCFL_ZERO = 0,   BCFL_SDH = 1,   BCFL_MDH = 2,   BCFL_UNUSED = 3,   BCFL_FOCUS = 4 }
	Types of boundary conditions. More...
enum	eVchrg_Meth {   VCM_TRIL = 0,   VCM_BSPL2 = 1 }
	Types of charge discretization methods. More...
enum	eVdata_Type {   VDT_CHARGE,   VDT_POT,   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 }
	Format of data that can be written out of APBS. More...

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Detailed Description

Contains generic macro definitions for APBS.

Version:

Id

vhal.h,v 2.36 2005/07/26 14:43:58 apbs Exp

Author:

Nathan A. Baker

Attention:

 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (baker@biochem.wustl.edu)
 * Dept. of Biochemistry and Molecular Biophysics
 * Center for Computational Biology
 * Washington University in St. Louis
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2002-2005.  Washington University in St. Louis.
 * All Rights Reserved.
 * Portions Copyright (c) 1999-2002.  The Regents of the University of
 * California.  
 * Portions Copyright (c) 1995.  Michael Holst.
 *
 * This file is part of APBS.
 *
 * APBS is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * APBS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with APBS; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307  USA
 *
 * 

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