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steric_1.11
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Makefile,
Makefile.sgi,
README.steric,
contplot,
craig.c,
craig.h,
crystal.c,
crystal.h,
integrat.c,
integrat.h,
leach.c,
leach.h,
long_steric,
makeit,
mapcont,
mapcont.c,
mapprof,
mapprof.c,
profplot,
proja.c,
proja.h,
ryan.c,
ryan.h,
ryan_perm.c,
ryan_perm.h,
ryan_quad.c,
ryan_quad.h,
steraid.c,
steraid.h,
stercalc.c,
stercalc.h,
stercomm.c,
stercomm.h,
sterdefn.h,
stererr.h,
sterfile.c,
sterfile.h,
stergrap.c,
stergrap.h,
stergrp.c,
stergrp.h,
steric,
steric.TeX,
steric.err,
steric.grp,
steric.hlp,
steric.ini,
steric.par,
stermain.c,
stermem.c,
stermem.h,
sterover.c,
sterover.h,
sterplot,
stertext.c,
stertext.h,
test.bgf,
test.inp,
vectors.c,
vectors.h,
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/**************************************************************************/
/**************************************************************************/
/************************** "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 ... *****************************************/
/**************************************************************************/
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