mknb_interactions.h

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/*
 * $Id: mknb_interactions.h,v 1.1.2.1 2008/02/29 07:02:44 spoel Exp $
 * 
 *                This source code is part of
 * 
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 *          GROningen MAchine for Chemical Simulations
 * 
 *                        VERSION 3.3.3
 * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
 * Copyright (c) 2001-2008, The GROMACS development team,
 * check out http://www.gromacs.org for more information.

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#ifndef _MKNB_INTERACTIONS_H_
#define _MKNB_INTERACTIONS_H_


/*! \file  mknb_interactions.h
 *  \brief Kernel generator (only for compile): Parwise interactions
 *
 *  \internal
 *
 *  \note This file is only used to generate the inner loop kernels
 *        at compile time, which in turn are included in Gromacs. 
 *        This code itself is NOT linked into the Gromacs library, so
 *        it does not need to be threadsafe.
 *
 *  This file is only used to generate the inner loop kernels
 *  at compile time, which in turn are included in Gromacs. 
 *  This code itself is NOT linked into the Gromacs library, so
 *  it does not need to be threadsafe.
 */

 

/*! \brief Kernel generator (only for compile): Evaluate an interaction 
 *
 *  \internal
 *
 *  \note   Only defined/used in the nonbonded kernel generator 
 *          program mknb. This program is run once at compile
 *          time to create the inner loops, and then discarded.
 *          This source is NOT linked into any Gromacs library.
 *
 * This is the routine that writes the actual interaction between
 * a pair of atoms in mknb_interaction.c. 
 * 
 * The other routines of the nonbonded kernel generator are merely
 * responsible for iterating over atoms, loading coordinates, storing
 * forces, etc - but this is where it happens.
 *
 *  When implementing a new type of interaction, you should change
 * this routine to add your interaction, and then (usually) modify
 * the loading of parameters in the outer and inner loop files.
 *
 * \param   rsq    Square distance (r*r) for the particle pair
 * \param   rinv   Inverse distance (1/r) for the particle pair
 *
 * \return  Number of floating-point operations used for this
 *          part of the nonbonded kernel. This is only used for
 *          the flopcount reporting in Gromacs, the simulation
 *          results do not depend on it being correct.
 */
int
mknb_calculate_interaction     (char *       rsq, 
								char *       rinv);



#endif /* _MKNB_INTERACTIONS_H_ */