/**************************************************************************/
/**************************************************************************/
/**************************   "steric"   **********************************/
/**************************************************************************/
/*************     Program to calculate ligand cone    ********************/
/*************     angles as a measure of steric size  ********************/
/**************************************************************************/
/**************************************************************************/

/**************************************************************************/
/******************  File manipulation functions **************************/
/**************************************************************************/
/******************        This module is        **************************/
/******************      system independant      **************************/
/**************************************************************************/

#define BGF_SPACE  30 /* position in HETATM line where useful data starts */
#define SINGLE_B   1  /* single bond is of type 1                         */
#define DOUBLE_B   2  /* double bond is of type 2                         */
#define TRIPLE_B   3  /* triple bond is of type 3                         */
#define AROMAT_B   9  /* aromatic bond is of type 9                       */
#define UNKNOW_B   99 /* unknown bond is of type 99                       */

#define F_STERPAR  100/* steric atomic parameter file                     */
#define F_STERIN   101/* steric command input file                        */
#define F_STERIC   1  /* steric data file                                 */
#define F_BIOGRF   2  /* biograph data file from cerius2                  */
#define F_ALCHEM   3  /* alchemy data file                                */
#define F_BIOSYM   4  /* biosym *.car data file                           */
#define F_BIOPDB   5  /* biosym PDB *.pdb data file                       */
#define F_CONFOR   6  /* biograph conformer file in ascii format          */
#define F_SCHAKAL  7  /* schakal data file                                */
#define F_SHELXL   8  /* shelxl data file                                 */
#define F_GSTCOR   9  /* gstat coordinate data file                       */
#define F_ACRYST  10  /* alchemy crystal data file                        */
#define F_XTAL    11  /* xtal crystal data file                           */

int Initialize_Atom(Atms *atom);
int Initialize_Bond(Bond *bond);
Bond *Find_Bond(Atms *A, Atms *B);
int Bond_Exists(Atms *A, Atms *B, short unsigned type);
void Add_New_Bond(Atms *atomA, Atms *atomB, short unsigned type);
int Load_Parameters(Set *set, FILE *PF, char *fname);
double Get_Atomic_Radius(int bonds, char *name, Parm *parm, unsigned mode);
int Get_Positions(Mol *M, struct vector origin, Set *set);
int Calculate_Parameters(Mol *M, struct vector origin, Set *set);
void Save_Steric_Molecule(Mol *M, char *fname);
void New_Extension(char *file, char *newext);
FILE *Open_Input_File(char *file, unsigned *mode);
Mol *Load_New_Molecule(char *file, Mol *current, Set *set);

/**************************************************************************/
/******************  The End ... ******************************************/
/**************************************************************************/