gromacsCpuGrycukInterface.h

/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
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#ifndef __GromacsCpuGrycukInterface_H__
#define __GromacsCpuGrycukInterface_H__

#ifdef __cplusplus
#define externC extern "C"
#else
#define externC extern
#endif

/**---------------------------------------------------------------------------------------

   Setup for Grycuk calculations

   @param top                      Gromacs t_topology (as in md.c)
   @param log                      log reference (stdlog in md.c)
   @param includeAceApproximation  if true, then include nonpolar 
                                   ACE term in calculataions
   @param soluteDielectric         solute dielectric
   @param solventDielectric        solvent dielectric

   Method creates a CpuGrycuk instance w/ Grycuk parameters set

   The created object is a static member of the
   class CpuGrycuk that is referenced to calculate the  implicit solvation
   forces and energy 

  @return 0

   --------------------------------------------------------------------------------------- */

externC 
int gromacsCpuInitialSetupGrycuk( const t_topology* top, FILE* log, int includeAceApproximation,
                                  float soluteDielectric, float solventDielectric );

/**---------------------------------------------------------------------------------------

   Calculate Grycuk forces and energy

   @param atomCoordinates   Gromacs atom coordinates ('x' in md.c)
   @param partialCharges    Gromacs charges ('mdatoms->chargeA' in md.c)
   @param forces            output forces in kJ/mol.A; the computed forces
                            are added to the entries in the array

   Function calls a static method in CpuGrycuk class to calculate forces/energy

   @return 0

   --------------------------------------------------------------------------------------- */

externC
int gromacsCpuCalculateGrycukForces( const rvec* atomCoordinates, const float* partialChargesIn, 
                                     rvec* forces );

#endif