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Data Fields
A_MOL_FMT_SGROUP Struct Reference

Data structure for Sgroup data (substance group data). More...

#include <mol_fmt.h>

+ Collaboration diagram for A_MOL_FMT_SGROUP:

Data Fields

int id
 
int type
 
int subtype
 
int conn
 
int label
 
double xbr1 [4]
 
double xbr2 [4]
 
char smt [80]
 
INT_ARRAY alist
 
INT_ARRAY blist
 

Detailed Description

Data structure for Sgroup data (substance group data).

Parameters
idit is what is called 'Sgroup number' in CTFile
typeSgroup type: SUP = superatom, MUL = multiple group, SRU = SRU type, MON = monomer, MER = Mer type, COP = copolymer, CRO = crosslink, MOD = modification, GRA = graft, COM = component, MIX = mixture, FOR = formulation, DAT = data Sgroup, ANY = any polymer, GEN = generic
subtype(SST)
conn(SCN) Connectivity
labelwhat is called 'unique Sgroup identifier' in CTFile (SLB)
xbr1bracket ends coordinates (SDI)
xbr2bracket ends coordinates (SDI)
smtSgroup Subscript (SMT)
alistlist of atom indices (AL)
blistlist of bond indices (BL)

Field Documentation

◆ alist

INT_ARRAY A_MOL_FMT_SGROUP::alist

◆ blist

INT_ARRAY A_MOL_FMT_SGROUP::blist

◆ conn

int A_MOL_FMT_SGROUP::conn

◆ id

int A_MOL_FMT_SGROUP::id

◆ label

int A_MOL_FMT_SGROUP::label

◆ smt

char A_MOL_FMT_SGROUP::smt[80]

◆ subtype

int A_MOL_FMT_SGROUP::subtype

◆ type

int A_MOL_FMT_SGROUP::type

◆ xbr1

double A_MOL_FMT_SGROUP::xbr1[4]

◆ xbr2

double A_MOL_FMT_SGROUP::xbr2[4]
The documentation for this struct was generated from the following file: