UseTheForce/DarkSide/eam_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_EAM_INTERFACE_H
#define USETHEFORCE_DARKSIDE_EAM_INTERFACE_H

#define __OPENMD_C

#include "config.h"

#define newEAMtype FC_FUNC(neweamtype, NEWEAMTYPE)

extern "C"{
  void newEAMtype( RealType* lattice_constant, 
                   int* eam_nrho,
                   RealType* eam_drho,
                   int* eam_nr,
                   RealType* eam_dr,
                   RealType* eam_rcut,
                   RealType* eam_rvals, 
                   RealType* eam_rhovals,
                   RealType* eam_Frhovals,
                   int* eam_ident,
                   int* status );
}  

#define destroyEAMTypes FC_FUNC(destroyeamtypes,DESTROYEAMTYPES)
extern "C"{
  void destroyEAMTypes(void);
}
#endif

Revision:	1390
Committed:	Wed Nov 25 20:02:06 2009 UTC (15 years, 11 months ago) by gezelter
Content type:	text/plain
File size:	2859 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			*
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	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	246	*/
41
42	gezelter	115	#ifndef USETHEFORCE_DARKSIDE_EAM_INTERFACE_H
43			#define USETHEFORCE_DARKSIDE_EAM_INTERFACE_H
44
45	gezelter	1390	#define __OPENMD_C
46	chuckv	124
47	gezelter	115	#include "config.h"
48	chuckv	124
49	gezelter	848	#define newEAMtype FC_FUNC(neweamtype, NEWEAMTYPE)
50	chuckv	124
51	gezelter	115	extern "C"{
52	tim	963	void newEAMtype( RealType* lattice_constant,
53	gezelter	115	int* eam_nrho,
54	tim	963	RealType* eam_drho,
55	gezelter	115	int* eam_nr,
56	tim	963	RealType* eam_dr,
57			RealType* eam_rcut,
58			RealType* eam_rvals,
59			RealType* eam_rhovals,
60			RealType* eam_Frhovals,
61	gezelter	115	int* eam_ident,
62	chuckv	124	int* status );
63			}
64	chuckv	472
65	gezelter	848	#define destroyEAMTypes FC_FUNC(destroyeamtypes,DESTROYEAMTYPES)
66	chuckv	472	extern "C"{
67			void destroyEAMTypes(void);
68			}
69	gezelter	115	#endif
70	chuckv	472