gromacsCpuObcInterface.h

/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
 *
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 * The above copyright notice and this permission notice shall be included
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#ifndef __GromacsCpuObcInterface_H__
#define __GromacsCpuObcInterface_H__

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

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

   Setup for Obc 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 CpuObc instance w/ OBC parameters set

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

  @return 0

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

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

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

   Calculate Obc 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 CpuObc class to calculate forces/energy

   @return 0

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

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

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

   Read Xyz file

   @param numberOfAtoms     number of atoms
   @param atomCoordinates   Gromacs atom coordinates ('x' in md.c)
   @param top               Gromacs t_topology (as in md.c)
   @param inputXyzFileName  xyz file name
   @param log               log file reference (may be NULL)

   @return 0

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

externC int cpuReadXyzFile( int numberOfAtoms, rvec *atomCoordinates, const t_topology* top,
                            const char* inputXyzFileName, FILE* log );

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

   Write Tinker Xyz file \n

   @param atomCoordinates   Gromacs atom coordinates ('x' in md.c)
   @param top               Gromacs t_topology (as in md.c)
   @param inputHeader       xyz file header
   @param inputXyzFileName  xyz file name
   @param log               log file reference (may be NULL)

   @return 0

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

externC 
int cpuWriteXyzFile( const rvec *atomCoordinates, const t_topology* top,
                     const char* inputHeader, const char* inputXyzFileName, FILE* log );

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

   Retrieve the calculated implicit solvation energy from the static class member

   @return the calculated energy from the static class member

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

externC float cpuGetObcEnergy( void );


#endif