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:	1442
Committed:	Mon May 10 17:28:26 2010 UTC (14 years, 11 months ago) by gezelter
Content type:	text/plain
File size:	3235 byte(s)
Log Message:	Adding property set to svn entries
#	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. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* 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	*
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	*/
41
42	#ifndef USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
43	#define USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
44
45	#define __OPENMD_C
46	#include "brains/fSimulation.h"
47	#include "config.h"
48
49	#define setFortranSim FC_FUNC(setfortransim, SETFORTRANSIM)
50	#define setFortranBox FC_FUNC(setfortranbox, SETFORTRANBOX)
51
52	extern "C"{
53	void setFortranSim( simtype* the_Info,
54	int* nGlobal,
55	int* nLocal,
56	int* identArray,
57	int* nExcludes,
58	int* excludesArray,
59	int* nOneTwo,
60	int* oneTwoArray,
61	int* nOneThree,
62	int* oneThreeArray,
63	int* nOneFour,
64	int* oneFourArray,
65	int* molMembershipArray,
66	RealType* mfact,
67	int* ngroup,
68	int* globalGroupMembership,
69	int* isError );
70
71	void setFortranBox( RealType *Hmat,
72	RealType *HmatI,
73	int* orthoRhombic );
74	}
75	#endif