gmxGbsa.h

/* Portions copyright (c) 2006 Stanford University and Simbios.
 * Contributors: Pande Group
 *
 * Permission is hereby granted, free of charge, to any person obtaining
 * a copy of this software and associated documentation files (the
 * "Software"), to deal in the Software without restriction, including
 * without limitation the rights to use, copy, modify, merge, publish,
 * distribute, sublicense, and/or sell copies of the Software, and to
 * permit persons to whom the Software is furnished to do so, subject
 * to the following conditions:
 *
 * The above copyright notice and this permission notice shall be included
 * in all copies or substantial portions of the Software.
 *
 * THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
 * OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
 * MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
 * IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
 * LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
 * OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
 * WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
 */

#ifndef __GmxGbsa_H__
#define __GmxGbsa_H__

// Include gromacs types

#include "typedefs.h"

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

/* Set parameters for GBSA on CPU (Simbios) */

externC int  
cpuSetGbsaParameters( int numberOfAtoms, const t_topology* top, FILE* log,
                      bool includeAceApproximation,
                      float innerDielectric, float solventDielectric );

/* Calculate GBSA forces on CPU (Simbios) (test/example) */

externC float**
cpuCalculateGbsaForces( const rvec *atomCoordinates, const float* partialCharges,
                        float** forces, FILE* log );

/* Get GBSA energy */

externC float cpuGetEnergy( void );

/* Delete Gbsa memory */

externC int cpuDeleteGbsaParameters( void );

#endif