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. 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_DOFORCES_INTERFACE_H
#define USETHEFORCE_DOFORCES_INTERFACE_H

#define __C
#include "config.h"

#define initFortranFF F90_FUNC(initfortranff, INITFORTRANFF)
#define doForceLoop F90_FUNC(doforceloop, DOFORCELOOP)

extern "C"{
  
  void initFortranFF( int* coulombicCorrection,
                      int* isError );        
 
  
  void doForceLoop( double* positionArray,
                    double* rcArray,
                    double* RotationMatrixArray,
                    double* unitVectorArray_l,
                    double* forceArray,
                    double *torqueArray,
                    double* StressTensor, 
                    double* potentialEnergy, 
                    short int* doPotentialCalc, 
                    short int* doStressCalc,
                    int* isError );
}
#endif
Revision:	2309
Committed:	Sun Sep 18 20:45:38 2005 UTC (18 years, 9 months ago) by chrisfen
Content type:	text/plain
File size:	2908 byte(s)
Log Message:	reaction field seems to work now, still need to do some testing...
#	User	Rev	Content
1	gezelter	2204	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	gezelter	1610	*
4	gezelter	1930	* 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	1610	*
9	gezelter	1930	* 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	gezelter	1610	*/
41	gezelter	1930
42	gezelter	1610	#ifndef USETHEFORCE_DOFORCES_INTERFACE_H
43			#define USETHEFORCE_DOFORCES_INTERFACE_H
44
45			#define __C
46			#include "config.h"
47	chuckv	1617
48			#define initFortranFF F90_FUNC(initfortranff, INITFORTRANFF)
49			#define doForceLoop F90_FUNC(doforceloop, DOFORCELOOP)
50
51	gezelter	1610	extern "C"{
52
53	chrisfen	2307	void initFortranFF( int* coulombicCorrection,
54	chrisfen	2295	int* isError );
55
56	gezelter	1610
57	chuckv	1617	void doForceLoop( double* positionArray,
58			double* rcArray,
59			double* RotationMatrixArray,
60			double* unitVectorArray_l,
61			double* forceArray,
62			double *torqueArray,
63			double* StressTensor,
64			double* potentialEnergy,
65			short int* doPotentialCalc,
66			short int* doStressCalc,
67			int* isError );
68	gezelter	1610	}
69			#endif