src/UseTheForce/doForces_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_DOFORCES_INTERFACE_H
#define USETHEFORCE_DOFORCES_INTERFACE_H

#define __OPENMD_C
#include "config.h"

#define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF)
#define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP)
#define getAccumulatedBoxDipole FC_FUNC(getaccumulatedboxdipole, GETACCUMULATEDBOXDIPOLE)
#define setAccumulateBoxDipole FC_FUNC(setaccumulateboxdipole, SETACCUMULATEBOXDIPOLE)
#define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD)
#define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY)
#define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS)
#define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS)
#define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN)

extern "C"{
  
  void initFortranFF( int* isError );        
 
  void doForceLoop( RealType* positionArray,
                    RealType* rcArray,
                    RealType* RotationMatrixArray,
                    RealType* unitVectorArray_l,
                    RealType* forceArray,
                    RealType *torqueArray,
                    RealType* StressTensor, 
                    RealType* potentialEnergy,
                    RealType* particlePotArray,
                    short int* doPotentialCalc, 
                    short int* doStressCalc,
                    int* isError );

  void getAccumulatedBoxDipole( RealType* boxDipole );

  void setAccumulateBoxDipole();

  void setFortranElectrostaticMethod( int* electrostaticMethod );

  void notifyFortranCutoffPolicy( int* cutPolicy );

  void notifyFortranSkinThickness( RealType *skinThickness );

  void notifyFortranCutoffs( RealType *rCut,
                             RealType *rSw,
                             int *ljsp,
                             int *ljsf);

  void notifyFortranYouAreOnYourOwn( );

}
#endif
Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 5 months ago) by gezelter
Content type:	text/plain
File size:	4041 byte(s)
Log Message:	Almost all of the changes necessary to create OpenMD out of our old project (OOPSE-4)
#	User	Rev	Content
1	gezelter	507	/*
2	gezelter	246	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	gezelter	117	*
4	gezelter	246	* 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	gezelter	117	*
9	gezelter	1390	* 1. Redistributions of source code must retain the above copyright
10	gezelter	246	* 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	246	* 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	117	*/
41	gezelter	246
42	gezelter	117	#ifndef USETHEFORCE_DOFORCES_INTERFACE_H
43			#define USETHEFORCE_DOFORCES_INTERFACE_H
44
45	gezelter	1390	#define __OPENMD_C
46	gezelter	117	#include "config.h"
47	chuckv	124
48	gezelter	848	#define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF)
49			#define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP)
50	chrisfen	998	#define getAccumulatedBoxDipole FC_FUNC(getaccumulatedboxdipole, GETACCUMULATEDBOXDIPOLE)
51			#define setAccumulateBoxDipole FC_FUNC(setaccumulateboxdipole, SETACCUMULATEBOXDIPOLE)
52	gezelter	848	#define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD)
53			#define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY)
54			#define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS)
55			#define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS)
56			#define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN)
57	chuckv	124
58	gezelter	117	extern "C"{
59
60	gezelter	762	void initFortranFF( int* isError );
61	chrisfen	596
62	tim	963	void doForceLoop( RealType* positionArray,
63			RealType* rcArray,
64			RealType* RotationMatrixArray,
65			RealType* unitVectorArray_l,
66			RealType* forceArray,
67			RealType *torqueArray,
68			RealType* StressTensor,
69	chuckv	1245	RealType* potentialEnergy,
70			RealType* particlePotArray,
71	chuckv	124	short int* doPotentialCalc,
72			short int* doStressCalc,
73			int* isError );
74	gezelter	762
75	chrisfen	998	void getAccumulatedBoxDipole( RealType* boxDipole );
76
77			void setAccumulateBoxDipole();
78
79	gezelter	809	void setFortranElectrostaticMethod( int* electrostaticMethod );
80	gezelter	762
81			void notifyFortranCutoffPolicy( int* cutPolicy );
82
83	tim	963	void notifyFortranSkinThickness( RealType *skinThickness );
84	gezelter	762
85	tim	963	void notifyFortranCutoffs( RealType *rCut,
86	chrisfen	1129	RealType *rSw,
87	gezelter	1386	int *ljsp,
88			int *ljsf);
89	gezelter	762
90			void notifyFortranYouAreOnYourOwn( );
91
92	gezelter	117	}
93			#endif