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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 ********************/
/**************************************************************************/
/**************************************************************************/
/**************************************************************************/
/****************** Atom manipulation functions **************************/
/**************************************************************************/
/****************** This module is **************************/
/****************** system independant **************************/
/**************************************************************************/
/* shelx line types */
#define BAD 0
#define ATM 1
#define TIT 2
#define CEL 3
#define LAT 4
#define SYM 5
#define END 6
/* symmetry operator types */
#define S_NORM 0 /* normal symmetry operator */
#define S_CENT 1 /* centring operator */
/* parameters for distance determination of bonds */
#define BOND_MINF 0.7 /* fraction of covalent radius to use */
#define BOND_MAXF 1.3 /* fraction of covalent radius to use */
/* crystal related functions */
int Identity_Operator(Symm *symm);
int Convert_to_Cartesian(Mol *M);
int Create_Unit_Cell_Atoms(Mol *M);
int Remove_Duplicate_Atoms(Mol *M, Set *set);
int Find_All_Bonds(Mol *M, Set *set, int gnum, unsigned mode);
int Perform_Symmetry(Mol *M, Symm *S);
int Get_Lattice(Mol *M, char *line, unsigned mode);
int Get_Cell_Parameters(Mol *M, char *line, unsigned mode);
int Get_Atom_Coordinates(Mol *M, char *line, unsigned mode);
int Get_Symmetry_Operator(Mol *M, char *line, unsigned mode, unsigned type);
int Transform_Data(Mol *M, char *SS, Set *set);
int Expand_Data(Mol *M, Set *set);
int Box_Atoms(Mol *M, char *line, Set *set);
int Shelx_Card_Type(char *line);
int End_Fractional_Coordinates(Mol *M);
int Calculate_Free_Unit_Cell_Volume(Mol *M, char *line, Set *set);
int Calculate_Group_Volume(Mol *M, char *argline, Set *set, unsigned mode);
int Exclude_Atoms_Outside_Groups(Mol *M, Set *set, char *argline);
/**************************************************************************/
/*************************** The End ... *********************************/
/**************************************************************************/
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