Bsoft object

struct Bmolgroup

Source:

include/rwmolecule.h

Description:

A collection of molecules.

Features:

This holds any set of molecules such as:
1. Members of a complex.
2. Homologues used for sequence or structural similarity analysis.
3. All molecules in a molecular dynamics setup.

Code:

struct Bmolgroup {
Bmolgroup* next;	// Next molecule group in linked list
Bstring filename;	// File name
int num;	// Molecule group number
Bstring id;	// Molecule group identifier
Bstring comment;	// Comment string
int spacegroup;	// Crystallographic space group number
Bstring pointgroup;	// Point group symmetry for molecule group
Bstring sgstring;	// Crystallographic space group notation
UnitCell unitcell;	// Crystallographic unit cell
unsigned long maxlen;	// Maximum protein sequence length
unsigned long maxnalen;	// Maximum nucleic acid sequence length
Vector3 min;	// Coordinate minima
Vector3 max;	// Coordinate maxima
Vector3 box;	// Bounding box details
Bstring select;	// Selection options
int sel;	// Select flag
float fom;	// Figure-of-merit for molecule group
int* seqflag;	// Position selection flag
Bmolecule* mol;	// First molecule in group
Bbond* bond;	// First bond for group
Bangle* angle;	// First angle for group
} ;

Other objects included:

struct Bangle
struct Bbond
struct Bmolecule
struct Bmolgroup
class Bstring

Generated by bdoc.pl on Mon Jun 15 11:55:12 2009

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