Class Valist methods. More...
#include "apbscfg.h"
#include "apbs/valist.h"
Go to the source code of this file.
Functions | |
VPUBLIC double | Valist_getCenterX (Valist *thee) |
Get x-coordinate of molecule center. | |
VPUBLIC double | Valist_getCenterY (Valist *thee) |
Get y-coordinate of molecule center. | |
VPUBLIC double | Valist_getCenterZ (Valist *thee) |
Get z-coordinate of molecule center. | |
VPUBLIC Vatom * | Valist_getAtomList (Valist *thee) |
Get actual array of atom objects from the list. | |
VPUBLIC int | Valist_getNumberAtoms (Valist *thee) |
Get number of atoms in the list. | |
VPUBLIC Vatom * | Valist_getAtom (Valist *thee, int i) |
Get pointer to particular atom in list. | |
VPUBLIC unsigned long int | Valist_memChk (Valist *thee) |
Get total memory allocated for this object and its members. | |
VPUBLIC Valist * | Valist_ctor () |
Construct the atom list object. | |
VPUBLIC Vrc_Codes | Valist_ctor2 (Valist *thee) |
FORTRAN stub to construct the atom list object. | |
VPUBLIC void | Valist_dtor (Valist **thee) |
Destroys atom list object. | |
VPUBLIC void | Valist_dtor2 (Valist *thee) |
FORTRAN stub to destroy atom list object. | |
VPRIVATE Vrc_Codes | Valist_readPDBSerial (Valist *thee, Vio *sock, int *serial) |
VPRIVATE Vrc_Codes | Valist_readPDBAtomName (Valist *thee, Vio *sock, char atomName[VMAX_ARGLEN]) |
VPRIVATE Vrc_Codes | Valist_readPDBResidueName (Valist *thee, Vio *sock, char resName[VMAX_ARGLEN]) |
VPRIVATE Vrc_Codes | Valist_readPDBResidueNumber (Valist *thee, Vio *sock, int *resSeq) |
VPRIVATE Vrc_Codes | Valist_readPDBAtomCoord (Valist *thee, Vio *sock, double *coord) |
VPRIVATE Vrc_Codes | Valist_readPDBChargeRadius (Valist *thee, Vio *sock, double *charge, double *radius) |
VPRIVATE Vrc_Codes | Valist_readPDB_throughXYZ (Valist *thee, Vio *sock, int *serial, char atomName[VMAX_ARGLEN], char resName[VMAX_ARGLEN], int *resSeq, double *x, double *y, double *z) |
VPRIVATE Vatom * | Valist_getAtomStorage (Valist *thee, Vatom **plist, int *pnlist, int *pnatoms) |
VPRIVATE Vrc_Codes | Valist_setAtomArray (Valist *thee, Vatom **plist, int nlist, int natoms) |
VPUBLIC Vrc_Codes | Valist_readPDB (Valist *thee, Vparam *param, Vio *sock) |
Fill atom list with information from a PDB file. | |
VPUBLIC Vrc_Codes | Valist_readPQR (Valist *thee, Vparam *params, Vio *sock) |
Fill atom list with information from a PQR file. | |
VPUBLIC Vrc_Codes | Valist_readXML (Valist *thee, Vparam *params, Vio *sock) |
Fill atom list with information from an XML file. | |
VPUBLIC Vrc_Codes | Valist_getStatistics (Valist *thee) |
Load up Valist with various statistics. | |
Variables | |
VPRIVATE char * | Valist_whiteChars = " \t\r\n" |
VPRIVATE char * | Valist_commChars = "#%" |
VPRIVATE char * | Valist_xmlwhiteChars = " \t\r\n<>" |
Class Valist methods.
* * APBS -- Adaptive Poisson-Boltzmann Solver * * Nathan A. Baker (nathan.baker@pnl.gov) * Pacific Northwest National Laboratory * * Additional contributing authors listed in the code documentation. * * Copyright (c) 2010, Pacific Northwest National Laboratory. 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 Washington University in St. Louis 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 valist.c.