pbeparm.h File Reference
Contains declarations for class PBEparm. More...
#include "maloc/maloc.h"#include "apbs/vhal.h"
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Data Structures | |
| struct | sPBEparm |
| Parameter structure for PBE variables from input files. More... | |
Defines | |
| #define | PBEPARM_MAXWRITE 20 |
| Number of things that can be written out in a single calculation. | |
Typedefs | |
| typedef enum ePBEparm_calcEnergy | PBEparm_calcEnergy |
| Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy. | |
| typedef enum ePBEparm_calcForce | PBEparm_calcForce |
| Define ePBEparm_calcForce enumeration as PBEparm_calcForce. | |
| typedef struct sPBEparm | PBEparm |
| Declaration of the PBEparm class as the PBEparm structure. | |
Enumerations | |
| enum | ePBEparm_calcEnergy { PCE_NO = 0, PCE_TOTAL = 1, PCE_COMPS = 2 } |
Define energy calculation enumeration. More... | |
| enum | ePBEparm_calcForce { PCF_NO = 0, PCF_TOTAL = 1, PCF_COMPS = 2 } |
Define force calculation enumeration. More... | |
Functions | |
| double | PBEparm_getIonCharge (PBEparm *thee, int iion) |
| Get charge (e) of specified ion species. | |
| double | PBEparm_getIonConc (PBEparm *thee, int iion) |
| Get concentration (M) of specified ion species. | |
| double | PBEparm_getIonRadius (PBEparm *thee, int iion) |
| Get radius (A) of specified ion species. | |
| PBEparm * | PBEparm_ctor () |
| Construct PBEparm object. | |
| int | PBEparm_ctor2 (PBEparm *thee) |
| FORTRAN stub to construct PBEparm object. | |
| void | PBEparm_dtor (PBEparm **thee) |
| Object destructor. | |
| void | PBEparm_dtor2 (PBEparm *thee) |
| FORTRAN stub for object destructor. | |
| int | PBEparm_check (PBEparm *thee) |
| Consistency check for parameter values stored in object. | |
| void | PBEparm_copy (PBEparm *thee, PBEparm *parm) |
| Copy PBEparm object into thee. | |
| int | PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse a keyword from an input file. | |
Detailed Description
Contains declarations for class PBEparm.
- Version:
- Id
- pbeparm.h 1389 2009-08-19 17:21:23Z sdg0919
- Attention:
* * APBS -- Adaptive Poisson-Boltzmann Solver * * Nathan A. Baker (baker@biochem.wustl.edu) * Dept. of Biochemistry and Molecular Biophysics * Center for Computational Biology * Washington University in St. Louis * * Additional contributing authors listed in the code documentation. * * Copyright (c) 2002-2009, Washington University in St. Louis. * Portions Copyright (c) 2002-2009. 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. * *
