GetCrystPDB.c

int GetCrystPDB(FILE *fp, VEC3F *UnitCell, VEC3F *CellAngles, char *spacegroup, REAL OrigMatrix[3][4], REAL ScaleMatrix[3][4])

Inputs

FILE *fp Input file pointer

Outputs

VEC3F *UnitCell The unit cell dimensions
VEC3F *CellAngles The unit cell angles
char *spacegroup The spacegroup
REAL OrigMatrix[3][4] The origin matrix
REAL ScaleMatrix[3][4] The scale matrix

Returns

int Flags for elements read: 0: Nothing at all XTAL_DATA_CRYST: Unit cell XTAL_DATA_ORIGX: Origin matrix XTAL_DATA_SCALE: Scale matrix (These are ORed together)

Description

Read the crystal parameters (unit cell, spacegroup, origin and scale matrices) out of a PDB file.

Stops searching as soon as an ATOM or HETATM record is hit and leaves the file in a state ready for ReadPDB() to do it's stuff (i.e. with the current file pointer at the first ATOM or HETATM record).

Created: 12.10.95 Last Modified: 17.10.95