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root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic_interface.h
Revision: 2309
Committed: Sun Sep 18 20:45:38 2005 UTC (18 years, 11 months ago) by chrisfen
Content type: text/plain
File size: 4033 byte(s)
Log Message:
reaction field seems to work now, still need to do some testing...

File Contents

# User Rev Content
1 gezelter 2095 /*
2     * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3     *
4     * The University of Notre Dame grants you ("Licensee") a
5     * non-exclusive, royalty free, license to use, modify and
6     * redistribute this software in source and binary code form, provided
7     * that the following conditions are met:
8     *
9     * 1. Acknowledgement of the program authors must be made in any
10     * publication of scientific results based in part on use of the
11     * program. An acceptable form of acknowledgement is citation of
12     * the article in which the program was described (Matthew
13     * A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14     * J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15     * Parallel Simulation Engine for Molecular Dynamics,"
16     * J. Comput. Chem. 26, pp. 252-271 (2005))
17     *
18     * 2. Redistributions of source code must retain the above copyright
19     * notice, this list of conditions and the following disclaimer.
20     *
21     * 3. Redistributions in binary form must reproduce the above copyright
22     * notice, this list of conditions and the following disclaimer in the
23     * documentation and/or other materials provided with the
24     * distribution.
25     *
26     * This software is provided "AS IS," without a warranty of any
27     * kind. All express or implied conditions, representations and
28     * warranties, including any implied warranty of merchantability,
29     * fitness for a particular purpose or non-infringement, are hereby
30     * excluded. The University of Notre Dame and its licensors shall not
31     * be liable for any damages suffered by licensee as a result of
32     * using, modifying or distributing the software or its
33     * derivatives. In no event will the University of Notre Dame or its
34     * licensors be liable for any lost revenue, profit or data, or for
35     * direct, indirect, special, consequential, incidental or punitive
36     * damages, however caused and regardless of the theory of liability,
37     * arising out of the use of or inability to use software, even if the
38     * University of Notre Dame has been advised of the possibility of
39     * such damages.
40     */
41    
42     #ifndef USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
43     #define USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
44    
45     #define __C
46    
47     #include "config.h"
48     #include "types/AtomTypeProperties.h"
49 gezelter 2301
50     #define setElectrostaticSummationMethod F90_FUNC(setelectrostaticsummationmethod, SETELECTROSTATICSUMMATIONMETHOD)
51     #define setElectrostaticCutoffRadius F90_FUNC(setelectrostaticcutoffradius, SETELECTROSTATICCUTOFFRADIUS)
52     #define setDampedWolfAlpha F90_FUNC(setdampedwolfalpha, SETDAMPEDWOLFALPHA)
53 chrisfen 2309 #define setReactionFieldDielectric F90_FUNC(setreactionfielddielectric, SETREACTIONFIELDDIELECTRIC)
54 gezelter 2095
55     #define newElectrostaticType F90_FUNC(newelectrostatictype, NEWELECTROSTATICTYPE)
56     #define setCharge F90_FUNC(setcharge, SETCHARGE)
57     #define setDipoleMoment F90_FUNC(setdipolemoment, SETDIPOLEMOMENT)
58     #define setSplitDipoleDistance F90_FUNC(setsplitdipoledistance, SETSPLITDIPOLEDISTANCE)
59    
60     #define setQuadrupoleMoments F90_FUNC(setquadrupolemoments, SETQUADRUPOLEMOMENTS)
61    
62 chuckv 2189 #define destroyElectrostaticTypes F90_FUNC(destroyelectrostatictypes,DESTROYELECTROSTATICTYPES)
63 gezelter 2095 extern "C"{
64 gezelter 2301
65     void setElectrostaticSummationMethod( int* theESM );
66     void setElectrostaticCutoffRadius( double* theECR );
67     void setDampedWolfAlpha( double* theDWA );
68     void setReactionFieldDielectric( double* theDielectric );
69    
70 gezelter 2095 void newElectrostaticType( AtomTypeProperties* atp,
71     int* status);
72    
73     void setCharge( int* c_ident,
74     double* charge,
75     int* status);
76    
77     void setDipoleMoment( int* c_ident,
78     double* dipole_moment,
79     int* status);
80    
81     void setSplitDipoleDistance( int* c_ident,
82     double* split_dipole_distance,
83     int* status);
84    
85     void setQuadrupoleMoments( int* c_ident,
86     double* quadrupole_moments,
87     int* status);
88 chuckv 2189
89 gezelter 2204 void destroyElectrostaticTypes(void);
90 gezelter 2095 }
91     #endif
92