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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 ********************/
/**************************************************************************/
/**************************************************************************/
/**************************************************************************/
/****************** 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 ... ******************************************/
/**************************************************************************/
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