agbnp3.h

/* -------------------------------------------------------------------------- *
 *                                   AGBNP3                                   *
 * -------------------------------------------------------------------------- *
 * This file is part of the AGBNP3 implicit solvent model software            *
 * implementation funded by the National Science Foundation under grant:      *
 * NSF SI2 1440665  "SI2-SSE: High-Performance Software for Large-Scale       *
 * Modeling of Binding Equilibria"                                            *
 *                                                                            *
 * copyright (c) 2014-2015 Emilio Gallicchio                                  *
 * Authors: Emilio Gallicchio <egallicchio@brooklyn.cuny.edu>                 *
 * Contributors:                                                              *
 *                                                                            *
 *  AGBNP3 is free software: you can redistribute it and/or modify            *
 *  it under the terms of the GNU Lesser General Public License version 3     *
 *  as published by the Free Software Foundation.                             *
 *                                                                            *
 *  AGBNP3 is distributed in the hope that it will be useful,                 *
 *  but WITHOUT ANY WARRANTY; without even the implied warranty of            *
 *  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the             *
 *  GNU General Public License for more details.                              *
 *                                                                            *
 *  You should have received a copy of the GNU General Public License         *
 *  along with AGBNP3.  If not, see <http://www.gnu.org/licenses/>.           *
 *                                                                            *
 * -------------------------------------------------------------------------- */

#ifndef AGBNP3_H
#define AGBNP3_H

#ifdef __cplusplus
extern "C" {
#endif

#include "nblist.h"

#ifndef FALSE
#define FALSE 0
#endif
#ifndef TRUE
#define TRUE 1
#endif

#ifndef FLOAT_I_H
#define FLOAT_I_H
#ifdef SINGLE_PREC_INTERFACE
typedef float float_i;
#else
typedef double float_i;
#endif
#endif

#ifndef AGBNP_OK
#define AGBNP_OK (2)
#endif
#ifndef AGBNP_ERR
#define AGBNP_ERR (-1)
#endif


/* HB types */
#define AGBNP_HB_INACTIVE   (0)
/* donor polar hydrogen */
#define AGBNP_HB_POLARH       (1)
/* acceptor geometries */
#define AGBNP_HB_TRIGONAL    (10)
#define AGBNP_HB_TRIGONAL_S  (30)
#define AGBNP_HB_TETRAHEDRAL (20)
/* HB subtypes */
#define AGBNP_HB_TRIGONAL1    (11)
#define AGBNP_HB_TRIGONAL2    (12)
#define AGBNP_HB_TRIGONAL_OOP (13) /* out of plane */
#define AGBNP_HB_TETRAHEDRAL1 (21) /* like O in sulfones */
#define AGBNP_HB_TETRAHEDRAL2 (22) /* like sp3 O */
#define AGBNP_HB_TETRAHEDRAL3 (23) /* like sp3 N */

/* Initializes libagbnp library.*/
int agbnp3_initialize( void );

/* Terminate libagbnp library. */
void agbnp3_terminate( void );

/* creates a new public instance of an agbnp structure */
int agbnp3_new(int *tag, int natoms, 
	      float_i *x, float_i *y, float_i *z, float_i *r, 
	      float_i *charge, float_i dielectric_in, float_i dielectric_out,
	      float_i *igamma, float_i *sgamma,
	      float_i *ialpha, float_i *salpha,
	      int *hbtype, float_i *hbcorr,
	      int nhydrogen, int *ihydrogen, 
	      NeighList *conntbl, int verbose);

/* deletes a AGBNP object */
int agbnp3_delete(int tag);

/* returns AGBNP total energy and derivatives:
   generalized born, cavity, van der Waals, and hb correction energies */
int agbnp3_ener(int tag, int init,
		float_i *x, float_i *y, float_i *z,
		float_i *sp, float_i *br, 
		float_i *mol_volume, float_i *surf_area, 
		float_i *egb, float_i (*dgbdr)[3],
		float_i *evdw, float_i *ecorr_vdw, float_i (*dvwdr)[3], 
		float_i *ecav, float_i *ecorr_cav, float_i (*decav)[3],
		float_i *ehb,  float_i (*dehb)[3]);



#ifdef __cplusplus
}
#endif

#endif //AGBNP3_H