GetCofGPDBSCRange.c

void GetCofGPDBSCRange(PDB *start, PDB *stop, VEC3F *cg)

Inputs

PDB *start Start of region of interest in PDB list
PDB *stop Beginning of next residue

Outputs

VEC3F *cg Centre of geometry of specified region

Description

Find CofG of a range in a PDB linked list, ignoring NULL coordinates (specified as all coords==9999.000) and backbone (N,CA,C,O). For Glycine, returns the CA coordinates.

Created: 03.10.94 Last Modified: 03.10.94