APBS 3.0.0
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Class PBAMparm methods. More...
#include "pbamparm.h"
Go to the source code of this file.
Functions | |
VPUBLIC PBAMparm * | PBAMparm_ctor (PBAMparm_CalcType type) |
Construct PBAMparm object. | |
VPUBLIC Vrc_Codes | PBAMparm_ctor2 (PBAMparm *thee, PBAMparm_CalcType type) |
FORTRAN stub to construct PBAMparm object ?????????!!!!!!! | |
VPUBLIC void | PBAMparm_dtor (PBAMparm **thee) |
Object destructor. | |
VPUBLIC void | PBAMparm_dtor2 (PBAMparm *thee) |
FORTRAN stub for object destructor ?????????!!!!!!!!!!!! | |
VPUBLIC Vrc_Codes | PBAMparm_check (PBAMparm *thee) |
Consistency check for parameter values stored in object. | |
VPUBLIC void | PBAMparm_copy (PBAMparm *thee, PBAMparm *parm) |
copy PBAMparm object int thee. | |
VPRIVATE Vrc_Codes | PBAMparm_parseSalt (PBAMparm *thee, Vio *sock) |
Find salt conc and save it as a structure variable. | |
VPRIVATE Vrc_Codes | PBAMparm_parseRunType (PBAMparm *thee, Vio *sock) |
Find runType and save it as a structure variable. | |
VPRIVATE Vrc_Codes | PBAMparm_parseRunName (PBAMparm *thee, Vio *sock) |
Find runName and save it as a structure variable. | |
VPRIVATE Vrc_Codes | PBAMparm_parseRandorient (PBAMparm *thee, Vio *sock) |
Find randomorientation flag and save it as a boolean. | |
VPRIVATE Vrc_Codes | PBAMparm_parsePBCS (PBAMparm *thee, Vio *sock) |
Find PBC flag and save the type and the boxlength. | |
VPRIVATE Vrc_Codes | PBAMparm_parseUnits (PBAMparm *thee, Vio *sock) |
Find units flag and save units. | |
VPRIVATE Vrc_Codes | PBAMparm_parseGridPts (PBAMparm *thee, Vio *sock) |
Find Grid points and save them. | |
VPRIVATE Vrc_Codes | PBAMparm_parse3Dmap (PBAMparm *thee, Vio *sock) |
Find 3D map filename and save it. | |
VPRIVATE Vrc_Codes | PBAMparm_parseGrid2D (PBAMparm *thee, Vio *sock) |
Find 2D grid filename and save it. | |
VPRIVATE Vrc_Codes | PBAMparm_parseDX (PBAMparm *thee, Vio *sock) |
Find DX filename and save it. | |
VPRIVATE Vrc_Codes | PBAMparm_parseTermcombine (PBAMparm *thee, Vio *sock) |
Find Termination logic and save it. | |
VPRIVATE Vrc_Codes | PBAMparm_parseNtraj (PBAMparm *thee, Vio *sock) |
VPRIVATE Vrc_Codes | PBAMparm_parseDiff (PBAMparm *thee, Vio *sock) |
Find diffusion coeffs for each molecule and save them. | |
VPRIVATE Vrc_Codes | PBAMparm_parseTerm (PBAMparm *thee, Vio *sock) |
VPRIVATE Vrc_Codes | PBAMparm_parseXYZ (PBAMparm *thee, Vio *sock) |
Find xyz files for each molecule for each traj and save them. | |
VPUBLIC Vrc_Codes | PBAMparm_parseToken (PBAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
Parse an MG keyword from an input file. | |
Class PBAMparm 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) 2010-2020 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 pbamparm.c.
VPRIVATE Vrc_Codes PBAMparm_parseNtraj | ( | PBAMparm * | thee, |
Vio * | sock ) |
Definition at line 458 of file pbamparm.c.
VPRIVATE Vrc_Codes PBAMparm_parseTerm | ( | PBAMparm * | thee, |
Vio * | sock ) |
Definition at line 549 of file pbamparm.c.