UseTheForce/DarkSide/electrostatic_interface.h

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Acknowledgement of the program authors must be made in any
 *    publication of scientific results based in part on use of the
 *    program.  An acceptable form of acknowledgement is citation of
 *    the article in which the program was described (Matthew
 *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
 *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
 *    Parallel Simulation Engine for Molecular Dynamics,"
 *    J. Comput. Chem. 26, pp. 252-271 (2005))
 *
 * 2. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 */
 
#ifndef USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
#define USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H

#define __C

#include "config.h"
#include "types/AtomTypeProperties.h"
 
#define setElectrostaticSummationMethod F90_FUNC(setelectrostaticsummationmethod, SETELECTROSTATICSUMMATIONMETHOD)
#define setElectrostaticCutoffRadius F90_FUNC(setelectrostaticcutoffradius, SETELECTROSTATICCUTOFFRADIUS)
#define setDampedWolfAlpha F90_FUNC(setdampedwolfalpha, SETDAMPEDWOLFALPHA)
#define setReactionFieldDielectric F90_FUNC(setreactionfielddielectric, SETREACTIONFIELDDIELECTRIC)

#define newElectrostaticType F90_FUNC(newelectrostatictype, NEWELECTROSTATICTYPE)
#define setCharge F90_FUNC(setcharge, SETCHARGE)
#define setDipoleMoment F90_FUNC(setdipolemoment, SETDIPOLEMOMENT)
#define setSplitDipoleDistance F90_FUNC(setsplitdipoledistance, SETSPLITDIPOLEDISTANCE)

#define setQuadrupoleMoments F90_FUNC(setquadrupolemoments, SETQUADRUPOLEMOMENTS)

#define destroyElectrostaticTypes F90_FUNC(destroyelectrostatictypes,DESTROYELECTROSTATICTYPES)
extern "C"{

  void setElectrostaticSummationMethod( int* theESM );
  void setElectrostaticCutoffRadius( double* theECR, double* theRSW );
  void setDampedWolfAlpha( double* theDWA );
  void setReactionFieldDielectric( double* theDielectric );

  void newElectrostaticType( AtomTypeProperties* atp,
                             int* status);
  
  void setCharge( int* c_ident, 
                  double* charge,
                  int* status);
  
  void setDipoleMoment( int* c_ident,
                        double* dipole_moment,
                        int* status);
  
  void setSplitDipoleDistance( int* c_ident,
                               double* split_dipole_distance,
                               int* status);
  
  void setQuadrupoleMoments( int* c_ident,
                             double* quadrupole_moments,
                             int* status);
        
  void destroyElectrostaticTypes(void);
}  
#endif

Revision:	2381
Committed:	Tue Oct 18 15:01:42 2005 UTC (18 years, 9 months ago) by chrisfen
Content type:	text/plain
File size:	4049 byte(s)
Log Message:	merged reaction field with electrostatics.F90
#	Content
1	/*
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
50	#define setElectrostaticSummationMethod F90_FUNC(setelectrostaticsummationmethod, SETELECTROSTATICSUMMATIONMETHOD)
51	#define setElectrostaticCutoffRadius F90_FUNC(setelectrostaticcutoffradius, SETELECTROSTATICCUTOFFRADIUS)
52	#define setDampedWolfAlpha F90_FUNC(setdampedwolfalpha, SETDAMPEDWOLFALPHA)
53	#define setReactionFieldDielectric F90_FUNC(setreactionfielddielectric, SETREACTIONFIELDDIELECTRIC)
54
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	#define destroyElectrostaticTypes F90_FUNC(destroyelectrostatictypes,DESTROYELECTROSTATICTYPES)
63	extern "C"{
64
65	void setElectrostaticSummationMethod( int* theESM );
66	void setElectrostaticCutoffRadius( double* theECR, double* theRSW );
67	void setDampedWolfAlpha( double* theDWA );
68	void setReactionFieldDielectric( double* theDielectric );
69
70	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
89	void destroyElectrostaticTypes(void);
90	}
91	#endif
92