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. 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_DOFORCES_INTERFACE_H
#define USETHEFORCE_DOFORCES_INTERFACE_H

#define __OPENMD_C
#include "config.h"

#define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF)
#define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP)
#define getAccumulatedBoxDipole FC_FUNC(getaccumulatedboxdipole, GETACCUMULATEDBOXDIPOLE)
#define setAccumulateBoxDipole FC_FUNC(setaccumulateboxdipole, SETACCUMULATEBOXDIPOLE)
#define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD)
#define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY)
#define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS)
#define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS)
#define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN)

extern "C"{
  
  void initFortranFF( int* isError );        
 
  void doForceLoop( RealType* positionArray,
                    RealType* rcArray,
                    RealType* RotationMatrixArray,
                    RealType* unitVectorArray_l,
                    RealType* forceArray,
                    RealType *torqueArray,
                    RealType* StressTensor, 
                    RealType* potentialEnergy,
                    RealType* particlePotArray,
                    int* isError );

  void getAccumulatedBoxDipole( RealType* boxDipole );

  void setAccumulateBoxDipole();

  void setFortranElectrostaticMethod( int* electrostaticMethod );

  void notifyFortranCutoffPolicy( int* cutPolicy );

  void notifyFortranSkinThickness( RealType *skinThickness );

  void notifyFortranCutoffs( RealType *rCut,
                             RealType *rSw,
                             int *ljsp,
                             int *ljsf);

  void notifyFortranYouAreOnYourOwn( );

}
#endif
Revision:	1464
Committed:	Fri Jul 9 19:29:05 2010 UTC (14 years, 9 months ago) by gezelter
Content type:	text/plain
File size:	3947 byte(s)
Log Message:	removing cruft (atom numbers, do_pot, do_stress) from many modules and force managers
#	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_DOFORCES_INTERFACE_H
43	#define USETHEFORCE_DOFORCES_INTERFACE_H
44
45	#define __OPENMD_C
46	#include "config.h"
47
48	#define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF)
49	#define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP)
50	#define getAccumulatedBoxDipole FC_FUNC(getaccumulatedboxdipole, GETACCUMULATEDBOXDIPOLE)
51	#define setAccumulateBoxDipole FC_FUNC(setaccumulateboxdipole, SETACCUMULATEBOXDIPOLE)
52	#define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD)
53	#define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY)
54	#define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS)
55	#define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS)
56	#define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN)
57
58	extern "C"{
59
60	void initFortranFF( int* isError );
61
62	void doForceLoop( RealType* positionArray,
63	RealType* rcArray,
64	RealType* RotationMatrixArray,
65	RealType* unitVectorArray_l,
66	RealType* forceArray,
67	RealType *torqueArray,
68	RealType* StressTensor,
69	RealType* potentialEnergy,
70	RealType* particlePotArray,
71	int* isError );
72
73	void getAccumulatedBoxDipole( RealType* boxDipole );
74
75	void setAccumulateBoxDipole();
76
77	void setFortranElectrostaticMethod( int* electrostaticMethod );
78
79	void notifyFortranCutoffPolicy( int* cutPolicy );
80
81	void notifyFortranSkinThickness( RealType *skinThickness );
82
83	void notifyFortranCutoffs( RealType *rCut,
84	RealType *rSw,
85	int *ljsp,
86	int *ljsf);
87
88	void notifyFortranYouAreOnYourOwn( );
89
90	}
91	#endif