UseTheForce/DarkSide/simulation_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_SIMULATION_INTERFACE_H
#define USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H

#define __OPENMD_C
#include "brains/fSimulation.h"
#include "config.h"

#define setFortranSim FC_FUNC(setfortransim, SETFORTRANSIM)
#define setFortranBox FC_FUNC(setfortranbox, SETFORTRANBOX)

extern "C"{
  void setFortranSim( simtype* the_Info,
                      int* nGlobal, 
                      int* nLocal, 
                      int* identArray,
                      int* nExcludes,
                      int* excludesArray,
                      int* nOneTwo,
                      int* oneTwoArray,
                      int* nOneThree,
                      int* oneThreeArray,
                      int* nOneFour,
                      int* oneFourArray,
                      int* molMembershipArray,
                      RealType* mfact,
                      int* ngroup,
                      int* globalGroupMembership,
                      int* isError );
  
  void setFortranBox( RealType *Hmat,
                      RealType *HmatI,
                      int* orthoRhombic );
}
#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:	3235 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	115	*
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	115	*
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	115	*/
41	gezelter	246
42	gezelter	115	#ifndef USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
43			#define USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
44
45	gezelter	1390	#define __OPENMD_C
46	chuckv	124	#include "brains/fSimulation.h"
47	gezelter	115	#include "config.h"
48	chuckv	124
49	gezelter	848	#define setFortranSim FC_FUNC(setfortransim, SETFORTRANSIM)
50			#define setFortranBox FC_FUNC(setfortranbox, SETFORTRANBOX)
51	chuckv	124
52	gezelter	115	extern "C"{
53	chuckv	124	void setFortranSim( simtype* the_Info,
54			int* nGlobal,
55			int* nLocal,
56			int* identArray,
57	gezelter	1286	int* nExcludes,
58			int* excludesArray,
59			int* nOneTwo,
60			int* oneTwoArray,
61			int* nOneThree,
62			int* oneThreeArray,
63			int* nOneFour,
64			int* oneFourArray,
65	chuckv	124	int* molMembershipArray,
66	tim	963	RealType* mfact,
67	chuckv	124	int* ngroup,
68			int* globalGroupMembership,
69			int* isError );
70	gezelter	115
71	tim	963	void setFortranBox( RealType *Hmat,
72			RealType *HmatI,
73	chuckv	124	int* orthoRhombic );
74	gezelter	115	}
75			#endif