|
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.
|
VPUBLIC char * | NOsh_getDielXpath (NOsh *thee, int imol) |
| Returns path to specified x-shifted dielectric map.
|
VPUBLIC char * | NOsh_getDielYpath (NOsh *thee, int imol) |
| Returns path to specified y-shifted dielectric map.
|
VPUBLIC char * | NOsh_getDielZpath (NOsh *thee, int imol) |
| Returns path to specified z-shifted dielectric map.
|
VPUBLIC char * | NOsh_getKappapath (NOsh *thee, int imol) |
| Returns path to specified kappa map.
|
VPUBLIC char * | NOsh_getPotpath (NOsh *thee, int imol) |
| Returns path to specified potential map.
|
VPUBLIC char * | NOsh_getChargepath (NOsh *thee, int imol) |
| Returns path to specified charge distribution map.
|
VPUBLIC NOsh_calc * | NOsh_getCalc (NOsh *thee, int icalc) |
| Returns specified calculation object.
|
VPUBLIC int | NOsh_getDielfmt (NOsh *thee, int i) |
| Returns format of specified dielectric map.
|
VPUBLIC int | NOsh_getKappafmt (NOsh *thee, int i) |
| Returns format of specified kappa map.
|
VPUBLIC int | NOsh_getPotfmt (NOsh *thee, int i) |
| Returns format of specified potential map.
|
VPUBLIC int | NOsh_getChargefmt (NOsh *thee, int i) |
| Returns format of specified charge map.
|
VPUBLIC NOsh_PrintType | NOsh_printWhat (NOsh *thee, int iprint) |
| Return an integer ID of the observable to print (.
|
VPUBLIC int | NOsh_printNarg (NOsh *thee, int iprint) |
| Return number of arguments to PRINT statement (.
|
VPUBLIC int | NOsh_elec2calc (NOsh *thee, int icalc) |
| Return the name of an elec statement.
|
VPUBLIC int | NOsh_apol2calc (NOsh *thee, int icalc) |
| Return the name of an apol statement.
|
VPUBLIC char * | NOsh_elecname (NOsh *thee, int ielec) |
| Return an integer mapping of an ELEC statement to a calculation ID (.
|
VPUBLIC int | NOsh_printOp (NOsh *thee, int iprint, int iarg) |
| Return integer ID for specified operation (.
|
VPUBLIC int | NOsh_printCalc (NOsh *thee, int iprint, int iarg) |
| Return calculation ID for specified PRINT statement (.
|
VPUBLIC NOsh * | NOsh_ctor (int rank, int size) |
| Construct NOsh.
|
VPUBLIC int | NOsh_ctor2 (NOsh *thee, int rank, int size) |
| FORTRAN stub to construct NOsh.
|
VPUBLIC void | NOsh_dtor (NOsh **thee) |
| Object destructor.
|
VPUBLIC void | NOsh_dtor2 (NOsh *thee) |
| FORTRAN stub for object destructor.
|
VPUBLIC NOsh_calc * | NOsh_calc_ctor (NOsh_CalcType calctype) |
| Construct NOsh_calc.
|
VPUBLIC void | NOsh_calc_dtor (NOsh_calc **thee) |
| Object destructor.
|
VPUBLIC int | NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source) |
| Copy NOsh_calc object into thee.
|
VPUBLIC int | NOsh_parseInputFile (NOsh *thee, char *filename) |
| Parse an input file only from a file.
|
VPUBLIC int | NOsh_parseInput (NOsh *thee, Vio *sock) |
| Parse an input file from a socket.
|
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.
|
VPUBLIC int | NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL]) |
| Setup the series of non-polar calculations.
|
Class NOsh methods.
- Author
- Nathan Baker
- Version
- $Id$
- Attention
*
* 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) 2002-2020, 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.