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. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. 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.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
 * [4]  Vardeman & Gezelter, in progress (2009).                        
 */
 
#ifndef USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
#define USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H

#define __OPENMD_C

#include "config.h"
#include "types/AtomTypeProperties.h"
 
#define setElectrostaticSummationMethod FC_FUNC(setelectrostaticsummationmethod, SETELECTROSTATICSUMMATIONMETHOD)
#define setScreeningMethod FC_FUNC(setscreeningmethod, SETSCREENINGMETHOD)
#define setElectrostaticCutoffRadius FC_FUNC(setelectrostaticcutoffradius, SETELECTROSTATICCUTOFFRADIUS)
#define setDampingAlpha FC_FUNC(setdampingalpha, SETDAMPINGALPHA)
#define setReactionFieldDielectric FC_FUNC(setreactionfielddielectric, SETREACTIONFIELDDIELECTRIC)

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

#define setQuadrupoleMoments FC_FUNC(setquadrupolemoments, SETQUADRUPOLEMOMENTS)

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

  void setElectrostaticSummationMethod( int* theESM );
  void setScreeningMethod( int* theSM );
  void setElectrostaticCutoffRadius( RealType* theECR, RealType* theRSW );
  void setDampingAlpha( RealType* theDA );
  void setReactionFieldDielectric( RealType* theDielectric );

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

Revision:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (15 years ago) by gezelter
Content type:	text/plain
File size:	4206 byte(s)
Log Message:	Adding property set to svn entries
#	User	Rev	Content
1	gezelter	411	/*
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	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	411	* notice, this list of conditions and the following disclaimer.
11			*
12	gezelter	1390	* 2. Redistributions in binary form must reproduce the above copyright
13	gezelter	411	* notice, this list of conditions and the following disclaimer in the
14			* documentation and/or other materials provided with the
15			* distribution.
16			*
17			* This software is provided "AS IS," without a warranty of any
18			* kind. All express or implied conditions, representations and
19			* warranties, including any implied warranty of merchantability,
20			* fitness for a particular purpose or non-infringement, are hereby
21			* excluded. The University of Notre Dame and its licensors shall not
22			* be liable for any damages suffered by licensee as a result of
23			* using, modifying or distributing the software or its
24			* derivatives. In no event will the University of Notre Dame or its
25			* licensors be liable for any lost revenue, profit or data, or for
26			* direct, indirect, special, consequential, incidental or punitive
27			* damages, however caused and regardless of the theory of liability,
28			* arising out of the use of or inability to use software, even if the
29			* University of Notre Dame has been advised of the possibility of
30			* such damages.
31	gezelter	1390	*
32			* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33			* research, please cite the appropriate papers when you publish your
34			* work. Good starting points are:
35			*
36			* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37			* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38			* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39			* [4] Vardeman & Gezelter, in progress (2009).
40	gezelter	411	*/
41
42			#ifndef USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
43			#define USETHEFORCE_DARKSIDE_ELECTROSTATIC_INTERFACE_H
44
45	gezelter	1390	#define __OPENMD_C
46	gezelter	411
47			#include "config.h"
48			#include "types/AtomTypeProperties.h"
49	gezelter	602
50	chrisfen	853	#define setElectrostaticSummationMethod FC_FUNC(setelectrostaticsummationmethod, SETELECTROSTATICSUMMATIONMETHOD)
51	gezelter	848	#define setScreeningMethod FC_FUNC(setscreeningmethod, SETSCREENINGMETHOD)
52			#define setElectrostaticCutoffRadius FC_FUNC(setelectrostaticcutoffradius, SETELECTROSTATICCUTOFFRADIUS)
53			#define setDampingAlpha FC_FUNC(setdampingalpha, SETDAMPINGALPHA)
54			#define setReactionFieldDielectric FC_FUNC(setreactionfielddielectric, SETREACTIONFIELDDIELECTRIC)
55	gezelter	411
56	gezelter	848	#define newElectrostaticType FC_FUNC(newelectrostatictype, NEWELECTROSTATICTYPE)
57			#define setCharge FC_FUNC(setcharge, SETCHARGE)
58			#define setDipoleMoment FC_FUNC(setdipolemoment, SETDIPOLEMOMENT)
59			#define setSplitDipoleDistance FC_FUNC(setsplitdipoledistance, SETSPLITDIPOLEDISTANCE)
60	gezelter	411
61	gezelter	848	#define setQuadrupoleMoments FC_FUNC(setquadrupolemoments, SETQUADRUPOLEMOMENTS)
62	gezelter	411
63	gezelter	848	#define destroyElectrostaticTypes FC_FUNC(destroyelectrostatictypes,DESTROYELECTROSTATICTYPES)
64	gezelter	411	extern "C"{
65	gezelter	602
66	chrisfen	853	void setElectrostaticSummationMethod( int* theESM );
67	chrisfen	710	void setScreeningMethod( int* theSM );
68	tim	963	void setElectrostaticCutoffRadius( RealType* theECR, RealType* theRSW );
69			void setDampingAlpha( RealType* theDA );
70			void setReactionFieldDielectric( RealType* theDielectric );
71	gezelter	602
72	gezelter	411	void newElectrostaticType( AtomTypeProperties* atp,
73			int* status);
74
75			void setCharge( int* c_ident,
76	tim	963	RealType* charge,
77	gezelter	411	int* status);
78
79			void setDipoleMoment( int* c_ident,
80	tim	963	RealType* dipole_moment,
81	gezelter	411	int* status);
82
83			void setSplitDipoleDistance( int* c_ident,
84	tim	963	RealType* split_dipole_distance,
85	gezelter	411	int* status);
86
87			void setQuadrupoleMoments( int* c_ident,
88	tim	963	RealType* quadrupole_moments,
89	gezelter	411	int* status);
90	chuckv	492
91	gezelter	507	void destroyElectrostaticTypes(void);
92	gezelter	411	}
93			#endif
94