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. 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_DARKSIDE_SIMULATION_INTERFACE_H
#define USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H

#define __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:	1286
Committed:	Wed Sep 10 17:57:55 2008 UTC (16 years, 7 months ago) by gezelter
Content type:	text/plain
File size:	3187 byte(s)
Log Message:	Added support for scaled 1-2, 1-3 and 1-4 interactions.
#	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. 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	*/
41
42	#ifndef USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
43	#define USETHEFORCE_DARKSIDE_SIMULATION_INTERFACE_H
44
45	#define __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