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VPUBLIC double | Valist_getCenterX (Valist *thee) |
| Get x-coordinate of molecule center.
|
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VPUBLIC double | Valist_getCenterY (Valist *thee) |
| Get y-coordinate of molecule center.
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VPUBLIC double | Valist_getCenterZ (Valist *thee) |
| Get z-coordinate of molecule center.
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VPUBLIC Vatom * | Valist_getAtomList (Valist *thee) |
| Get actual array of atom objects from the list.
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VPUBLIC int | Valist_getNumberAtoms (Valist *thee) |
| Get number of atoms in the list.
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VPUBLIC Vatom * | Valist_getAtom (Valist *thee, int i) |
| Get pointer to particular atom in list.
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VPUBLIC unsigned long int | Valist_memChk (Valist *thee) |
| Get total memory allocated for this object and its members.
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VPUBLIC Valist * | Valist_ctor () |
| Construct the atom list object.
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VPUBLIC Vrc_Codes | Valist_ctor2 (Valist *thee) |
| FORTRAN stub to construct the atom list object.
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VPUBLIC void | Valist_dtor (Valist **thee) |
| Destroys atom list object.
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VPUBLIC void | Valist_dtor2 (Valist *thee) |
| FORTRAN stub to destroy atom list object.
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VPRIVATE Vrc_Codes | Valist_readPDBSerial (Valist *thee, Vio *sock, int *serial) |
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VPRIVATE Vrc_Codes | Valist_readPDBAtomName (Valist *thee, Vio *sock, char atomName[VMAX_ARGLEN]) |
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VPRIVATE Vrc_Codes | Valist_readPDBResidueName (Valist *thee, Vio *sock, char resName[VMAX_ARGLEN]) |
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VPRIVATE Vrc_Codes | Valist_readPDBResidueNumber (Valist *thee, Vio *sock, int *resSeq) |
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VPRIVATE Vrc_Codes | Valist_readPDBAtomCoord (Valist *thee, Vio *sock, double *coord) |
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VPRIVATE Vrc_Codes | Valist_readPDBChargeRadius (Valist *thee, Vio *sock, double *charge, double *radius) |
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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) |
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VPRIVATE Vatom * | Valist_getAtomStorage (Valist *thee, Vatom **plist, int *pnlist, int *pnatoms) |
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VPRIVATE Vrc_Codes | Valist_setAtomArray (Valist *thee, Vatom **plist, int nlist, int natoms) |
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VPUBLIC Vrc_Codes | Valist_readPDB (Valist *thee, Vparam *param, Vio *sock) |
| Fill atom list with information from a PDB file.
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VPUBLIC Vrc_Codes | Valist_readPQR (Valist *thee, Vparam *params, Vio *sock) |
| Fill atom list with information from a PQR file.
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VPUBLIC Vrc_Codes | Valist_readXML (Valist *thee, Vparam *params, Vio *sock) |
| Fill atom list with information from an XML file.
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VPUBLIC Vrc_Codes | Valist_getStatistics (Valist *thee) |
| Load up Valist with various statistics.
|
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Class Valist 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 valist.c.