Update Time 06/12/13---03:53:10

../src/crystalHelix.c:
     $Revision: 1.1 $
     $Date: 2002/02/14 10:18:46 $
     $Author: tacyas $
     $State: Exp $
     $Log: crystalHelix.c,v $

../src/crystalInfoFile.c:

../src/crystalInit.c:

../src/crystalUtil.c:

#ifndef CRYSTAL_H
#define CRYSTAL_H

#include 

/* struct begin */

typedef enum CrystalSpaceGroup {
	CrystalSpaceGroupP1=0,
	CrystalSpaceGroupHelical=1
} CrystalSpaceGroup;

#ifdef __CRYSTALINIT__ 
char* CrystalSpaceGroupString[] = {
	"P1",
	"HelicalSymmmetry",
	NULL	
};
#else
extern char* CrystalSpaceGroupString[];
#endif

typedef float CrystalParaTypeReal;
typedef int   CrystalParaTypeInteger;

typedef struct CrystalParaTypeRealCoord {
	CrystalParaTypeReal x;
	CrystalParaTypeReal y;
	CrystalParaTypeReal z;
} CrystalParaTypeRealCoord;

typedef struct CrystalParaTypeIntegerCoord {
	CrystalParaTypeInteger x;
	CrystalParaTypeInteger y;
	CrystalParaTypeInteger z;
} CrystalParaTypeIntegerCoord;

typedef struct CrystalParaTypeRealAxis {
	CrystalParaTypeReal a;
	CrystalParaTypeReal b;
	CrystalParaTypeReal c;
} CrystalParaTypeRealAxis;

typedef struct CrystalParaTypeIntegerAxis {
	CrystalParaTypeInteger a;
	CrystalParaTypeInteger b;
	CrystalParaTypeInteger c;
} CrystalParaTypeIntegerAxis;

typedef struct HelicalSymmetryInfo {
	CrystalParaTypeInteger t;         /* Turn */
	CrystalParaTypeInteger u;         /* Unit */ 
	CrystalParaTypeInteger n;         /* n-strands */

	/* 
		Don't change the below variables directly,
		bacause the variables can be calculated by the upper's.
	*/
	CrystalParaTypeReal    dz;     /* dz     = TruePitch/unit */
	CrystalParaTypeReal    dphi;   /* dphi   = 2*PI*turn/unit */
} HelicalSymmetryInfo;

typedef struct CrystalInfo {
	CrystalParaTypeRealCoord    aAxis;    /* Unit Cell Vector : a-axis : Length = 1 */
	CrystalParaTypeRealCoord    bAxis;    /* Unit Cell Vector : b-axis : Length = 1 */
	CrystalParaTypeRealCoord    cAxis;    /* Unit Cell Vector : c-axis : Length = 1 */
	CrystalParaTypeRealAxis     CellLength;    /* Unit Cell Size   a, b, c-axis [A] */
	CrystalParaTypeRealCoord    Origin;        /* Unit Cell Origin [A] */
	CrystalParaTypeIntegerAxis  N;             /* Number of Unit Cells a, b, c-axis */
	CrystalParaTypeIntegerAxis  StartN;        /* Start  of Unit Cells a, b, c-axis */
	CrystalSpaceGroup           SpaceGroup;
	
	/* Information for Special Symmetry */
	HelicalSymmetryInfo HelixInfo;
		/* For HelicalSymmetry : 
			The filament axis (z-axis) is treated as the c-axis. 
			The azimuthal axis (phi-axis) is treated as the b-axis. 
			The radius axis (r-axis) is treated as the a-axis.
		*/
} CrystalInfo;

/* struct end */

/* prototype begin */
extern void crystalInit(CrystalInfo* crystal);

extern void crystalSpaceGroupPrint(FILE* fpt, int mode);

extern void crystalInfoRead(FILE* fpt, CrystalInfo* linfo, int mode);
extern void crystalInfoWrite(FILE* fpt, CrystalInfo* linfo, int mode);
extern void crystalInfoFileFormat(FILE* fpt, int mode);

extern void crystalCellLengthSet(CrystalInfo* C, char axis, CrystalParaTypeReal length, int mode);
extern void crystalAxisSet(CrystalInfo* C, char axis, CrystalParaTypeReal x, CrystalParaTypeReal y, CrystalParaTypeReal z, int mode);
extern void crystalCellLengthSetUsingAxis(CrystalInfo* C, char axis, int mode);
extern void crystalAxisSetUsingCellLength(CrystalInfo* C, char axis, int mode);

/* prototype end */

#endif /* CRYSTAL_H */