/*  _______________________________________________________________________
 *
 *                        RDPARM/PTRAJ: APR 2000
 *  _______________________________________________________________________
 *
 *  $Header: /thr/gamow/cvsroot/amber7/src/ptraj/energy.h,v 1.1 2001/09/18 20:20:57 cheatham Exp $
 *
 *  Revision: $Revision: 1.1 $
 *  Date: $Date: 2001/09/18 20:20:57 $
 *  Last checked in by $Author: cheatham $
 *
 *  This source is now archived under CVS at Scripps in the amber7 tree.
 *
 *  NOTE: this is a beta, pre-release version, is under constant development,
 *  probably contains some bugs and is under constant revision; therefore
 *  take care.  Please report bugs (and fixes!) to cheatham@chpc.utah.edu or 
 *  cheatham@cgl.ucsf.edu
 *
 *  Do not distribute this code without explicit permission.
 *  Do not incorporate into other codes without explicit permission.
 *
 *  Current contact information:
 *
 *     Thomas Cheatham, III
 *     2000 East, 30 South, Skaggs Hall 201
 *     Department of Medicinal Chemistry
 *     University of Utah
 *     Salt Lake City, UT 84112-5820
 *     cheatham@chpc.utah.edu
 *     (801) 587-9653
 *     FAX: (801) 585-5366
 *
 *  Other contributors:
 *
 *    David Case (Scripps)
 *    Michael Crowley (Scripps)
 *    Jed Pitera (UCSF)
 *    Vickie Tsui (Scripps)
 *  _______________________________________________________________________
 */


/*
 *  This is the header file for energy.c
 */

#ifdef ENERGY_MODULE



#else


#endif



/*
 *  EXTERNALLY VISIBLE FUNCTION PROTOTYPES
 */

#define MAX_BONDS_PER_ATOM 6
#define MAX_ANGLES_PER_ATOM 6
#define MAX_DIHEDRALS_PER_ATOM 36



typedef struct _atomInfo {

  double energy;
  double force;
  int bondP[MAX_BONDS_PER_ATOM];
  int bonds;
  int angleP[MAX_ANGLES_PER_ATOM];
  int angles;
  int dihedralP[MAX_DIHEDRALS_PER_ATOM];
  int dihedrals;

} atomInfo;



typedef struct _rtfInfo {

  int atoms;
  atomInfo *atom;

  int bonds;
  Bond *bond;
  double *Ebond;


  double *aK;
  int    *ai;
  int    *aj;
  int    *ak;
  double *E_angle;

  double *dPhase;
  double *dPeriod;
  double *dPeak;
  int    *di;
  int    *dj;
  int    *dk;
  int    *dl;

} rtfInfo;


#define INITIALIZE_rtfInfo(_p_) \
   _p_->bonds = 0; \
   _p_->bond = NULL; \
   _p_->Ebond = NULL






#ifndef ENERGY_MODULE


#  ifdef __STDC__

rtfInfo *loadEnergyInfoFromPrmtop(char *);
double calculateBondEnergy(rtfInfo *, double *, double *, double *);

#  else  /* __STDC__ */

rtfInfo *loadEnergyInfoFromPrmtop();
double calculateBondEnergy();

#  endif /* __STDC__ */


#endif /* ENERGY_MODULE */

/*
 *  LOCAL STRUCTURES
 */


#ifdef ENERGY_MODULE




#endif /* ENERGY_MODULE */