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Comparing trunk/OOPSE-4/src/UseTheForce/doForces_interface.h (file contents):
Revision 1610 by gezelter, Wed Oct 20 04:19:55 2004 UTC vs.
Revision 2547 by gezelter, Wed Jan 11 23:06:08 2006 UTC

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1   /*
2 < *  doForces_interface.h
3 < *  oopse
2 > * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4 < *  Created by Charles Vardeman II on 10/19/04.
5 < *  Copyright 2004 __MyCompanyName__. All rights reserved.
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_DOFORCES_INTERFACE_H
43   #define USETHEFORCE_DOFORCES_INTERFACE_H
44  
45   #define __C
46   #include "config.h"
47 +
48 + #define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF)
49 + #define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP)
50 + #define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD)
51 + #define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY)
52 + #define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS)
53 + #define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS)
54 + #define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN)
55 +
56   extern "C"{
57    
58 <  void F90_FUNC(initFortranff,INITFORTRANFF)( int* LJ_mix_policy,
59 <                                              int* useReactionField,
60 <                                              int *isError );        
61 <  void (initFortranFF)( int* LJ_mix_policy,
62 <                        int* useReactionField,
63 <                        int *isError ){          
64 <    F90_FUNC(initFortranff,INITFORTRANFF)( LJ_mix_policy,
65 <                                           useReactionField,
66 <                                           isError
67 <                                           );
68 <  }
69 <  
70 <  void F90_FUNC(doforceloop,DOFORCELOOP)( double* positionArray,
29 <                                          double* rcArray,
30 <                                          double* RotationMatrixArray,
31 <                                          double* unitVectorArray_l,
32 <                                          double* forceArray,
33 <                                          double *torqueArray,
34 <                                          double* StressTensor,
35 <                                          double* potentialEnergy,
36 <                                          short int* doPotentialCalc,
37 <                                          short int* doStressCalc,
38 <                                          int* isError );
39 <  
40 <  void (doForceLoop)( double* positionArray,
41 <                      double* rcArray,
42 <                      double* RotationMatrixArray,
43 <                      double* unitVectorArray_l,
44 <                      double* forceArray,
45 <                      double *torqueArray,
46 <                      double* StressTensor,
47 <                      double* potentialEnergy,
48 <                      short int* doPotentialCalc,
49 <                      short int* doStressCalc,
50 <                      int* isError ){
51 <    F90_FUNC(doforceloop,DOFORCELOOP)( positionArray,
52 <                                       rcArray,
53 <                                       RotationMatrixArray,
54 <                                       unitVectorArray_l,
55 <                                       forceArray,
56 <                                       torqueArray,
57 <                                       StressTensor,
58 <                                       potentialEnergy,
59 <                                       doPotentialCalc,
60 <                                       doStressCalc,
61 <                                       isError );
62 <  }
63 <  
64 <  
65 < }
58 >  void initFortranFF( int* isError );        
59 >
60 >  void doForceLoop( double* positionArray,
61 >                    double* rcArray,
62 >                    double* RotationMatrixArray,
63 >                    double* unitVectorArray_l,
64 >                    double* forceArray,
65 >                    double *torqueArray,
66 >                    double* StressTensor,
67 >                    double* potentialEnergy,
68 >                    short int* doPotentialCalc,
69 >                    short int* doStressCalc,
70 >                    int* isError );
71  
72 +  void setFortranElectrostaticMethod( int* electrostaticMethod );
73 +
74 +  void notifyFortranCutoffPolicy( int* cutPolicy );
75 +
76 +  void notifyFortranSkinThickness( double *skinThickness );
77 +
78 +  void notifyFortranCutoffs( double *rCut,
79 +                             double *rSw );
80 +
81 +  void notifyFortranYouAreOnYourOwn( );
82 +
83 + }
84   #endif

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