Kinoshita: Created page with "General/'''Crystal''' is API for Crystal Structure. == constant == === Crystal Structure === Use as value of '''CrystalInfo->SpaceGroup'''. typedef enum CrystalSpaceGroup {..."

2014-10-06T02:17:35Z

Created page with "General/'''Crystal''' is API for Crystal Structure. == constant == === Crystal Structure === Use as value of '''CrystalInfo->SpaceGroup'''. typedef enum CrystalSpaceGroup {..."

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General/'''Crystal''' is API for Crystal Structure.

== constant ==
=== Crystal Structure ===
Use as value of '''CrystalInfo->SpaceGroup'''.
typedef enum CrystalSpaceGroup {
CrystalSpaceGroupP1=0,
CrystalSpaceGroupHelical=1
} CrystalSpaceGroup;

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

== struct ==
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;

== API ==
=== Initialize ===
Initialize '''crystal'''.
extern void crystalInit(CrystalInfo* crystal);

=== File Read ===
Read data in file '''fpt''', and store to '''linfo'''.
extern void crystalInfoRead(FILE* fpt, CrystalInfo* linfo, int mode);

=== File Write ===
Write data of '''linfo''' to file '''fpt'''.
extern void crystalInfoWrite(FILE* fpt, CrystalInfo* linfo, int mode);

=== Set length of axis ===
Set the '''length''' of specified '''axis''' in '''C'''.<br>
In addition, recalculate its coordinates by using '''crystalAxisSetUsingCellLength'''.
extern void crystalCellLengthSet(CrystalInfo* C, char axis, CrystalParaTypeReal length, int mode);

Calculate coordinates of specified '''axis''', and store to '''C'''->pAxis.x(p=a, b, c).
extern void crystalAxisSetUsingCellLength(CrystalInfo* C, char axis, int mode);

=== Set coordinates of axis ===
Set the '''coordinates''' of specified '''axis''' in '''C'''.<br>
In addition, recalculate its length by using '''crystalCellLengthSetUsingAxis'''.
extern void crystalAxisSet(CrystalInfo* C, char axis, CrystalParaTypeReal x, CrystalParaTypeReal y, CrystalParaTypeReal z, int mode);

Calculate length of specified '''axis''', and store to '''C'''->CellLength.p(p=a, b, c).
extern void crystalCellLengthSetUsingAxis(CrystalInfo* C, char axis, int mode);

=== APIInformation ===
Help
extern void crystalInfoFileFormat(FILE* fpt, int mode);

Output useable crystal structure to '''fpt'''.(List: '''CrystalSpaceGroupString''')
extern void crystalSpaceGroupPrint(FILE* fpt, int mode);

Crystal(API) - Revision history

Kinoshita: Created page with "General/'''Crystal''' is API for Crystal Structure. == constant == === Crystal Structure === Use as value of '''CrystalInfo->SpaceGroup'''. typedef enum CrystalSpaceGroup {..."