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/* |
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* doForces_interface.h |
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* oopse |
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* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
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* |
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* Created by Charles Vardeman II on 10/19/04. |
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* Copyright 2004 __MyCompanyName__. All rights reserved. |
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* The University of Notre Dame grants you ("Licensee") a |
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* non-exclusive, royalty free, license to use, modify and |
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* redistribute this software in source and binary code form, provided |
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* that the following conditions are met: |
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* |
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* 1. Acknowledgement of the program authors must be made in any |
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* publication of scientific results based in part on use of the |
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* program. An acceptable form of acknowledgement is citation of |
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* the article in which the program was described (Matthew |
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* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher |
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* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented |
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* Parallel Simulation Engine for Molecular Dynamics," |
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* J. Comput. Chem. 26, pp. 252-271 (2005)) |
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* |
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* 2. Redistributions of source code must retain the above copyright |
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* notice, this list of conditions and the following disclaimer. |
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* |
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* 3. Redistributions in binary form must reproduce the above copyright |
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* notice, this list of conditions and the following disclaimer in the |
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* documentation and/or other materials provided with the |
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* distribution. |
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* |
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* This software is provided "AS IS," without a warranty of any |
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* kind. All express or implied conditions, representations and |
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* warranties, including any implied warranty of merchantability, |
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* fitness for a particular purpose or non-infringement, are hereby |
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* excluded. The University of Notre Dame and its licensors shall not |
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* be liable for any damages suffered by licensee as a result of |
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* using, modifying or distributing the software or its |
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* derivatives. In no event will the University of Notre Dame or its |
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* licensors be liable for any lost revenue, profit or data, or for |
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* direct, indirect, special, consequential, incidental or punitive |
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* damages, however caused and regardless of the theory of liability, |
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* arising out of the use of or inability to use software, even if the |
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* University of Notre Dame has been advised of the possibility of |
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* such damages. |
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*/ |
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#ifndef USETHEFORCE_DOFORCES_INTERFACE_H |
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#define USETHEFORCE_DOFORCES_INTERFACE_H |
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#define __C |
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#include "config.h" |
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|
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#define initFortranFF F90_FUNC(initfortranff, INITFORTRANFF) |
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#define doForceLoop F90_FUNC(doforceloop, DOFORCELOOP) |
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#define initFortranFF FC_FUNC(initfortranff, INITFORTRANFF) |
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#define doForceLoop FC_FUNC(doforceloop, DOFORCELOOP) |
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#define getAccumulatedBoxDipole FC_FUNC(getaccumulatedboxdipole, GETACCUMULATEDBOXDIPOLE) |
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#define setAccumulateBoxDipole FC_FUNC(setaccumulateboxdipole, SETACCUMULATEBOXDIPOLE) |
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#define setFortranElectrostaticMethod FC_FUNC(setfortranelectrostaticmethod, SETFORTRANELECTROSTATICMETHOD) |
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#define notifyFortranCutoffPolicy FC_FUNC(notifyfortrancutoffpolicy, NOTIFYFORTRANCUTOFFPOLICY) |
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#define notifyFortranSkinThickness FC_FUNC(notifyfortranskinthickness, NOTIFYFORTRANSKINTHICKNESS) |
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#define notifyFortranCutoffs FC_FUNC(notifyfortrancutoffs, NOTIFYFORTRANCUTOFFS) |
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#define notifyFortranYouAreOnYourOwn FC_FUNC(notifyfortranyouareonyourown, NOTIFYFORTRANYOUAREONYOUROWN) |
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extern "C"{ |
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void initFortranFF( int* LJ_mix_policy, |
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int* useReactionField, |
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int *isError ); |
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void doForceLoop( double* positionArray, |
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double* rcArray, |
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double* RotationMatrixArray, |
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double* unitVectorArray_l, |
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double* forceArray, |
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double *torqueArray, |
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double* StressTensor, |
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double* potentialEnergy, |
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void initFortranFF( int* isError ); |
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|
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void doForceLoop( RealType* positionArray, |
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RealType* rcArray, |
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RealType* RotationMatrixArray, |
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RealType* unitVectorArray_l, |
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RealType* forceArray, |
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RealType *torqueArray, |
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RealType* StressTensor, |
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RealType* potentialEnergy, |
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short int* doPotentialCalc, |
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short int* doStressCalc, |
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int* isError ); |
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void getAccumulatedBoxDipole( RealType* boxDipole ); |
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void setAccumulateBoxDipole(); |
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void setFortranElectrostaticMethod( int* electrostaticMethod ); |
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void notifyFortranCutoffPolicy( int* cutPolicy ); |
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void notifyFortranSkinThickness( RealType *skinThickness ); |
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void notifyFortranCutoffs( RealType *rCut, |
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RealType *rSw ); |
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void notifyFortranYouAreOnYourOwn( ); |
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} |
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#endif |
