#include <stdio.h>
#include <math.h>
#include "SysDefs.h"
#include "MathType.h"
#include "pdb.h"
#include "fsscanf.h"

Macros
#define	MAXBUFF 160

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

int	blGetCrystWholePDB (WHOLEPDB wpdb, VEC3F UnitCell, VEC3F CellAngles, char spacegroup, REAL OrigMatrix[3][4], REAL ScaleMatrix[3][4])

Detailed Description

Version: V1.1

Date: 07.07.14

Copyright: (c) UCL / Dr. Andrew C. R. Martin 1993-2014

Author: Dr. Andrew C. R. Martin

: Institute of Structural & Molecular Biology, University College London, Gower Street, London. WC1E 6BT.

: andre.nosp@m.w@bi.nosp@m.oinf..nosp@m.org..nosp@m.uk andre.nosp@m.w.ma.nosp@m.rtin@.nosp@m.ucl..nosp@m.ac.uk

This code is NOT IN THE PUBLIC DOMAIN, but it may be copied according to the conditions laid out in the accompanying file COPYING.DOC.

The code may be modified as required, but any modifications must be documented so that the person responsible can be identified.

The code may not be sold commercially or included as part of a commercial product except as described in the file COPYING.DOC.

Description:

Usage:

Revision History:

V1.0R 12.10.05 Original
V1.1 07.07.14 Use bl prefix for functions By: CTP

Definition in file GetCrystPDB.c.

Macro Definition Documentation

#define MAXBUFF 160

Definition at line 78 of file GetCrystPDB.c.

Function Documentation

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

Parameters

[in]	*fp	Input file pointer
[out]	*UnitCell	The unit cell dimensions
[out]	*CellAngles	The unit cell angles
[out]	*spacegroup	The spacegroup
[out]	OrigMatrix	The origin matrix
[out]	ScaleMatrix	The scale matrix

Returns: Flags for elements read.

                                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)

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).

12.10.95 Original By: ACRM
17.10.95 Correctly returns retval if no ATOM/HETATM records not found
07.07.14 Use bl prefix for functions By: CTP

Definition at line 122 of file GetCrystPDB.c.

int blGetCrystWholePDB	(	WHOLEPDB *	wpdb,
		VEC3F *	UnitCell,
		VEC3F *	CellAngles,
		char *	spacegroup,
		REAL	OrigMatrix[3][4],
		REAL	ScaleMatrix[3][4]
	)