APBS 3.0.0
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Contains declarations for class NOsh. More...
#include "apbscfg.h"
#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/vstring.h"
#include "generic/pbeparm.h"
#include "generic/mgparm.h"
#include "generic/apolparm.h"
#include "generic/femparm.h"
#include "generic/valist.h"
#include "generic/bemparm.h"
#include "generic/geoflowparm.h"
#include "generic/pbamparm.h"
#include "generic/pbsamparm.h"
Go to the source code of this file.
Data Structures | |
struct | sNOsh_calc |
Calculation class for use when parsing fixed format input files. More... | |
struct | sNOsh |
Class for parsing fixed format input files. More... | |
Macros | |
#define | NOSH_MAXMOL 20 |
Maximum number of molecules in a run. | |
#define | NOSH_MAXCALC 20 |
Maximum number of calculations in a run. | |
#define | NOSH_MAXPRINT 20 |
Maximum number of PRINT statements in a run. | |
#define | NOSH_MAXPOP 20 |
Maximum number of operations in a PRINT statement. | |
Typedefs | |
typedef enum eNOsh_MolFormat | NOsh_MolFormat |
Declare NOsh_MolFormat type. | |
typedef enum eNOsh_CalcType | NOsh_CalcType |
Declare NOsh_CalcType type. | |
typedef enum eNOsh_ParmFormat | NOsh_ParmFormat |
Declare NOsh_ParmFormat type. | |
typedef enum eNOsh_PrintType | NOsh_PrintType |
Declare NOsh_PrintType type. | |
typedef struct sNOsh_calc | NOsh_calc |
Declaration of the NOsh_calc class as the NOsh_calc structure. | |
typedef struct sNOsh | NOsh |
Declaration of the NOsh class as the NOsh structure. | |
Enumerations | |
enum | eNOsh_MolFormat { NMF_PQR =0 , NMF_PDB =1 , NMF_XML =2 } |
Molecule file format types. More... | |
enum | eNOsh_CalcType { NCT_MG =0 , NCT_FEM =1 , NCT_APOL =2 , NCT_BEM =3 , NCT_GEOFLOW =4 , NCT_PBAM =5 , NCT_PBSAM =6 } |
NOsh calculation types. More... | |
enum | eNOsh_ParmFormat { NPF_FLAT =0 , NPF_XML =1 } |
Parameter file format types. More... | |
enum | eNOsh_PrintType { NPT_ENERGY =0 , NPT_FORCE =1 , NPT_ELECENERGY , NPT_ELECFORCE , NPT_APOLENERGY , NPT_APOLFORCE } |
NOsh print types. More... | |
Functions | |
VEXTERNC char * | NOsh_getMolpath (NOsh *thee, int imol) |
Returns path to specified molecule. | |
VEXTERNC char * | NOsh_getDielXpath (NOsh *thee, int imap) |
Returns path to specified x-shifted dielectric map. | |
VEXTERNC char * | NOsh_getDielYpath (NOsh *thee, int imap) |
Returns path to specified y-shifted dielectric map. | |
VEXTERNC char * | NOsh_getDielZpath (NOsh *thee, int imap) |
Returns path to specified z-shifted dielectric map. | |
VEXTERNC char * | NOsh_getKappapath (NOsh *thee, int imap) |
Returns path to specified kappa map. | |
VEXTERNC char * | NOsh_getPotpath (NOsh *thee, int imap) |
Returns path to specified potential map. | |
VEXTERNC char * | NOsh_getChargepath (NOsh *thee, int imap) |
Returns path to specified charge distribution map. | |
VEXTERNC NOsh_calc * | NOsh_getCalc (NOsh *thee, int icalc) |
Returns specified calculation object. | |
VEXTERNC int | NOsh_getDielfmt (NOsh *thee, int imap) |
Returns format of specified dielectric map. | |
VEXTERNC int | NOsh_getKappafmt (NOsh *thee, int imap) |
Returns format of specified kappa map. | |
VEXTERNC int | NOsh_getPotfmt (NOsh *thee, int imap) |
Returns format of specified potential map. | |
VEXTERNC int | NOsh_getChargefmt (NOsh *thee, int imap) |
Returns format of specified charge map. | |
VEXTERNC NOsh_PrintType | NOsh_printWhat (NOsh *thee, int iprint) |
Return an integer ID of the observable to print (. | |
VEXTERNC char * | NOsh_elecname (NOsh *thee, int ielec) |
Return an integer mapping of an ELEC statement to a calculation ID (. | |
VEXTERNC int | NOsh_elec2calc (NOsh *thee, int icalc) |
Return the name of an elec statement. | |
VEXTERNC int | NOsh_apol2calc (NOsh *thee, int icalc) |
Return the name of an apol statement. | |
VEXTERNC int | NOsh_printNarg (NOsh *thee, int iprint) |
Return number of arguments to PRINT statement (. | |
VEXTERNC int | NOsh_printOp (NOsh *thee, int iprint, int iarg) |
Return integer ID for specified operation (. | |
VEXTERNC int | NOsh_printCalc (NOsh *thee, int iprint, int iarg) |
Return calculation ID for specified PRINT statement (. | |
VEXTERNC NOsh * | NOsh_ctor (int rank, int size) |
Construct NOsh. | |
VEXTERNC NOsh_calc * | NOsh_calc_ctor (NOsh_CalcType calcType) |
Construct NOsh_calc. | |
VEXTERNC int | NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source) |
Copy NOsh_calc object into thee. | |
VEXTERNC void | NOsh_calc_dtor (NOsh_calc **thee) |
Object destructor. | |
VEXTERNC int | NOsh_ctor2 (NOsh *thee, int rank, int size) |
FORTRAN stub to construct NOsh. | |
VEXTERNC void | NOsh_dtor (NOsh **thee) |
Object destructor. | |
VEXTERNC void | NOsh_dtor2 (NOsh *thee) |
FORTRAN stub for object destructor. | |
VEXTERNC int | NOsh_parseInput (NOsh *thee, Vio *sock) |
Parse an input file from a socket. | |
VEXTERNC int | NOsh_parseInputFile (NOsh *thee, char *filename) |
Parse an input file only from a file. | |
VEXTERNC int | NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of electrostatics calculations. | |
VEXTERNC int | NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of non-polar calculations. | |
Contains declarations for class NOsh.
* * APBS -- Adaptive Poisson-Boltzmann Solver * * Nathan A. Baker (nathan.baker@pnnl.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 of 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 the developer 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 nosh.h.