APBS
1.5
|
Class NOsh methods. More...
#include "nosh.h"
Go to the source code of this file.
Functions | |
VPRIVATE int | NOsh_parseREAD (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parsePRINT (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseELEC (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseAPOLAR (NOsh *thee, Vio *sock) |
VEXTERNC int | NOsh_parseFEM (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parseMG (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parseBEM (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parseGEOFLOW (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parsePBAM (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parsePBSAM (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VEXTERNC int | NOsh_parseAPOL (NOsh *thee, Vio *sock, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcMG (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcMGAUTO (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcMGMANUAL (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcMGPARA (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcFEM (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcFEMANUAL (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcBEM (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcGEOFLOW (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcPBAM (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcPBSAM (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcBEMMANUAL (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcGEOFLOWMANUAL (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcPBAMAUTO (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcPBSAMAUTO (NOsh *thee, NOsh_calc *elec) |
VPRIVATE int | NOsh_setupCalcAPOL (NOsh *thee, NOsh_calc *elec) |
VPUBLIC char * | NOsh_getMolpath (NOsh *thee, int imol) |
Returns path to specified molecule. More... | |
VPUBLIC char * | NOsh_getDielXpath (NOsh *thee, int imol) |
Returns path to specified x-shifted dielectric map. More... | |
VPUBLIC char * | NOsh_getDielYpath (NOsh *thee, int imol) |
Returns path to specified y-shifted dielectric map. More... | |
VPUBLIC char * | NOsh_getDielZpath (NOsh *thee, int imol) |
Returns path to specified z-shifted dielectric map. More... | |
VPUBLIC char * | NOsh_getKappapath (NOsh *thee, int imol) |
Returns path to specified kappa map. More... | |
VPUBLIC char * | NOsh_getPotpath (NOsh *thee, int imol) |
Returns path to specified potential map. More... | |
VPUBLIC char * | NOsh_getChargepath (NOsh *thee, int imol) |
Returns path to specified charge distribution map. More... | |
VPUBLIC NOsh_calc * | NOsh_getCalc (NOsh *thee, int icalc) |
Returns specified calculation object. More... | |
VPUBLIC int | NOsh_getDielfmt (NOsh *thee, int i) |
Returns format of specified dielectric map. More... | |
VPUBLIC int | NOsh_getKappafmt (NOsh *thee, int i) |
Returns format of specified kappa map. More... | |
VPUBLIC int | NOsh_getPotfmt (NOsh *thee, int i) |
Returns format of specified potential map. More... | |
VPUBLIC int | NOsh_getChargefmt (NOsh *thee, int i) |
Returns format of specified charge map. More... | |
VPUBLIC NOsh_PrintType | NOsh_printWhat (NOsh *thee, int iprint) |
Return an integer ID of the observable to print (. More... | |
VPUBLIC int | NOsh_printNarg (NOsh *thee, int iprint) |
Return number of arguments to PRINT statement (. More... | |
VPUBLIC int | NOsh_elec2calc (NOsh *thee, int icalc) |
Return the name of an elec statement. More... | |
VPUBLIC int | NOsh_apol2calc (NOsh *thee, int icalc) |
Return the name of an apol statement. More... | |
VPUBLIC char * | NOsh_elecname (NOsh *thee, int ielec) |
Return an integer mapping of an ELEC statement to a calculation ID (. More... | |
VPUBLIC int | NOsh_printOp (NOsh *thee, int iprint, int iarg) |
Return integer ID for specified operation (. More... | |
VPUBLIC int | NOsh_printCalc (NOsh *thee, int iprint, int iarg) |
Return calculation ID for specified PRINT statement (. More... | |
VPUBLIC NOsh * | NOsh_ctor (int rank, int size) |
Construct NOsh. More... | |
VPUBLIC int | NOsh_ctor2 (NOsh *thee, int rank, int size) |
FORTRAN stub to construct NOsh. More... | |
VPUBLIC void | NOsh_dtor (NOsh **thee) |
Object destructor. More... | |
VPUBLIC void | NOsh_dtor2 (NOsh *thee) |
FORTRAN stub for object destructor. More... | |
VPUBLIC NOsh_calc * | NOsh_calc_ctor (NOsh_CalcType calctype) |
Construct NOsh_calc. More... | |
VPUBLIC void | NOsh_calc_dtor (NOsh_calc **thee) |
Object destructor. More... | |
VPUBLIC int | NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source) |
Copy NOsh_calc object into thee. More... | |
VPUBLIC int | NOsh_parseInputFile (NOsh *thee, char *filename) |
Parse an input file only from a file. More... | |
VPUBLIC int | NOsh_parseInput (NOsh *thee, Vio *sock) |
Parse an input file from a socket. More... | |
VPRIVATE int | NOsh_parseREAD_MOL (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_PARM (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_DIEL (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_KAPPA (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_POTENTIAL (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_CHARGE (NOsh *thee, Vio *sock) |
VPRIVATE int | NOsh_parseREAD_MESH (NOsh *thee, Vio *sock) |
VPUBLIC int | NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of electrostatics calculations. More... | |
VPUBLIC int | NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
Setup the series of non-polar calculations. More... | |
Class NOsh methods.
* * 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) 2010-2014 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.c.