//
//  Generates an XYZ file to use with Molecular model displaying java applet.
//
//	(C) Copyright 1996, Carlsberg Laboratory, Dept. of Chemistry
//
//

stc_id%:=0

DIM stc. OF stc_rec

CAT_STC_GET stc_id%,stc.

natoms%:=stc.stc_natoms%

DIM set1.(natoms%) OF atc_rec
DIM n$ OF 5

PRINT "No. of atoms: ",natoms%

// read 1st structure

st_id%:=CAT_STC_ST_FIRST#(stc_id%)

atc_id%:=CAT_ST_ATC_FIRST#(st_id%)
OPEN FILE 1,"/usr/local/WWW/kemisk/hotjava/models/acbp.xyz",WRITE
FOR i%:=1 TO natoms% DO
  CAT_ATC_GET atc_id%,set1.(i%)
  n$:=set1.(i%).atc_aname!
  IF n$="N" OR n$="C" OR n$="CA" OR n$="O" THEN
    PRINT FILE 1: set1.(i%).atc_aname!(:1:);set1.(i%).atc_x#;set1.(i%).atc_y#;set1.(i%).atc_z#
  ENDIF
  atc_id%:=CAT_ST_ATC_NEXT#(atc_id%,st_id%)
NEXT i%
CLOSE FILE 1