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

/**************************************************************************/
/******************  main calculation routines   **************************/
/**************************************************************************/
/******************        This module is        **************************/
/******************      system independant      **************************/
/**************************************************************************/

#define VOL_UC     1         /* volume limited by unit cell               */
#define VOL_RD     2         /* volume limited by sphere of radius Rd     */

/**************************************************************************/
/*******************  steric calculations  ********************************/
/**************************************************************************/

Ster *Get_Steric_Type(Ster *ster, char *name, char type, Set *set);
Ster *Which_Ster(char arg, Ster *ster, Set *set);
int Get_Theta_Positions(Mol *M);

void Set_Projected_XY(Mol *M, double theta, double phi);
void Set_Total_SVAngles(Mol *M);
double Single_Atom_Solid_Angle(Atms *atoms, unsigned mode);
double Cone(Mol *M, Ster *ster);
double Solid_Leach(Mol *M, Ster *ster, Set *set, unsigned mode);
double Solid_Numerical(Mol *M, Ster *ster, Set *set, double Prad);
int Find_Encompassing_Box(Mol *M, int gnum, Vector *min, Vector *max, Vector *d);
double Monte_Carlo_Volume(Mol *M, Set *set, int gnum
                         ,Vector *min, Vector *d, unsigned mode);
double Fixed_Grid_Volume(Mol *M, Set *set, int gnum, Vector *min, Vector *max
                        ,Vector *d, long *total, unsigned mode);

/**************************************************************************/
/*******************  main menu options  **********************************/
/**************************************************************************/

double Molecular_Volume(Mol *M, Ster *ster, Set *set, Grps *group);
int Calc_Total_Steric(Mol *M, Ster *ster, Set *set, unsigned mode);
int Calc_Radial_Profile(Mol *M, Ster *ster, Set *set, unsigned mode);
int Calc_Angular_Profile(Mol *M, Ster *ster, Set *set);

int Calculate_Areas_OneD(Mol *M, Set *set, char mode);
int Calculate_Areas_TwoD(Mol *M, Set *set);

int Calc_Conformer_Average(Mol *M, Ster *ster, Set *set, unsigned mode);

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